Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-65500.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 65501. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Oct-2024 ****************************************** %chk=NMR-C-4-4_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. ----------------------------------------------- #p wb97xd/cc-pvdz geom=connectivity pop=NBORead ----------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 23 20:14:31 2024, MaxMem= 0 cpu: 0.6 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) --------- NMR-C-4-4 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.72178 -0.20951 -0.05804 C 2.49095 -1.38992 1.6563 C 1.62465 -2.01537 0.56462 C 3.45198 -1.44864 -0.91172 O 2.14876 -2.03266 -0.66858 O 0.55993 -2.53104 0.78493 O 3.2145 -0.22749 1.19038 O 4.39192 0.71107 -0.43338 C 3.53752 -1.15565 -2.3967 H 2.77014 -0.43005 -2.66737 H 4.51633 -0.7404 -2.6349 H 3.38271 -2.07464 -2.96382 C 1.68725 -0.96237 2.86862 H 0.95206 -0.21069 2.5789 H 1.16592 -1.82214 3.2891 H 2.35717 -0.54258 3.62047 H 4.20536 -2.19691 -0.62762 H 3.23177 -2.15055 1.94201 C -3.00368 -0.24258 0.51089 C -2.76524 -1.58704 1.17936 C -1.90597 -1.17646 -1.44528 C -3.44785 -2.81179 0.4972 C -2.91122 -2.20714 -1.95822 C -3.98719 -2.55953 -0.91913 H -3.1268 -1.47031 2.20001 H -2.73803 -3.64446 0.47691 H -1.16626 -1.63021 -0.78624 H -2.34747 -3.10384 -2.24041 H -1.68531 -1.74515 1.23526 H -1.36572 -0.70328 -2.26415 H -4.28395 -3.13288 1.12386 H -3.39772 -1.83728 -2.86609 H -4.53392 -3.44521 -1.25683 H -4.72348 -1.74945 -0.87901 O -2.56576 -0.08184 -0.76472 O -3.54459 0.68672 1.05795 C 0.59696 1.7492 -0.11772 C 0.99239 3.10377 -0.67618 C -0.77733 2.94938 1.49097 C -0.1806 3.88729 -1.33603 C -1.87767 3.53859 0.60332 C -1.58343 3.43815 -0.90059 H 1.78832 2.91602 -1.39481 H -0.04673 4.95553 -1.13753 H 0.03304 3.66265 1.66266 H -2.00963 4.58573 0.90157 H 1.43321 3.68848 0.13607 H -1.17875 2.65848 2.46039 H -0.10661 3.76422 -2.41973 H -2.81227 3.01202 0.8021 H -2.328 4.02935 -1.44196 H -1.74515 2.40118 -1.21032 O -0.21933 1.72166 0.96 O 0.98706 0.69784 -0.57016 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 54 NQM= 54 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 1 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 23 20:14:31 2024, MaxMem= 104857600 cpu: 2.2 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Stoichiometry C18H28O8 Framework group C1[X(C18H28O8)] Deg. of freedom 156 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 3.721783 -0.209511 -0.058037 2 6 0 2.490950 -1.389917 1.656299 3 6 0 1.624654 -2.015370 0.564621 4 6 0 3.451984 -1.448644 -0.911724 5 8 0 2.148763 -2.032662 -0.668577 6 8 0 0.559928 -2.531035 0.784928 7 8 0 3.214499 -0.227488 1.190384 8 8 0 4.391921 0.711067 -0.433377 9 6 0 3.537517 -1.155647 -2.396699 10 1 0 2.770144 -0.430045 -2.667369 11 1 0 4.516328 -0.740395 -2.634898 12 1 0 3.382710 -2.074637 -2.963820 13 6 0 1.687247 -0.962374 2.868618 14 1 0 0.952063 -0.210687 2.578900 15 1 0 1.165924 -1.822144 3.289101 16 1 0 2.357174 -0.542579 3.620469 17 1 0 4.205360 -2.196910 -0.627617 18 1 0 3.231768 -2.150553 1.942012 19 6 0 -3.003677 -0.242580 0.510886 20 6 0 -2.765239 -1.587037 1.179364 21 6 0 -1.905969 -1.176456 -1.445284 22 6 0 -3.447848 -2.811790 0.497197 23 6 0 -2.911222 -2.207143 -1.958219 24 6 0 -3.987187 -2.559533 -0.919129 25 1 0 -3.126798 -1.470310 2.200014 26 1 0 -2.738031 -3.644457 0.476906 27 1 0 -1.166258 -1.630205 -0.786239 28 1 0 -2.347474 -3.103836 -2.240408 29 1 0 -1.685309 -1.745147 1.235259 30 1 0 -1.365717 -0.703284 -2.264154 31 1 0 -4.283955 -3.132875 1.123856 32 1 0 -3.397722 -1.837283 -2.866094 33 1 0 -4.533921 -3.445208 -1.256828 34 1 0 -4.723477 -1.749454 -0.879010 35 8 0 -2.565763 -0.081836 -0.764718 36 8 0 -3.544592 0.686717 1.057949 37 6 0 0.596957 1.749197 -0.117722 38 6 0 0.992393 3.103774 -0.676175 39 6 0 -0.777332 2.949382 1.490974 40 6 0 -0.180601 3.887291 -1.336025 41 6 0 -1.877665 3.538588 0.603321 42 6 0 -1.583429 3.438146 -0.900590 43 1 0 1.788316 2.916016 -1.394812 44 1 0 -0.046733 4.955527 -1.137528 45 1 0 0.033036 3.662647 1.662664 46 1 0 -2.009630 4.585732 0.901571 47 1 0 1.433206 3.688480 0.136073 48 1 0 -1.178754 2.658475 2.460390 49 1 0 -0.106610 3.764222 -2.419727 50 1 0 -2.812272 3.012022 0.802101 51 1 0 -2.327996 4.029350 -1.441959 52 1 0 -1.745154 2.401182 -1.210316 53 8 0 -0.219334 1.721659 0.959997 54 8 0 0.987063 0.697843 -0.570163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324950 0.1661327 0.1250200 Leave Link 202 at Wed Oct 23 20:14:31 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 52 primitive shells out of 712 were deleted. There are 530 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 1054 primitive gaussians, 530 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2671.4877864662 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 54 NActive= 54 NUniq= 54 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. R6Disp: Grimme-D2 Dispersion energy= -0.0465269627 Hartrees. Nuclear repulsion after empirical dispersion term = 2671.4412595035 Hartrees. Leave Link 301 at Wed Oct 23 20:14:31 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 504 RedAO= T EigKep= 2.27D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 526 526 526 526 526 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 20:14:32 2024, MaxMem= 104857600 cpu: 16.8 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:14:33 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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. Harris En= -1250.18224614149 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 23 20:14:37 2024, MaxMem= 104857600 cpu: 70.9 elap: 4.5 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104280314 LenY= 103998884 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1303.95202452801 DIIS: error= 1.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1303.95202452801 IErMin= 1 ErrMin= 1.80D-02 ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-01 BMatP= 6.41D-01 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.492 Goal= None Shift= 0.000 GapD= 0.492 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.06D-03 MaxDP=1.06D-01 OVMax= 1.25D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.05D-03 CP: 9.86D-01 E= -1303.98959989596 Delta-E= -0.037575367954 Rises=F Damp=F DIIS: error= 1.82D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1303.98959989596 IErMin= 1 ErrMin= 1.80D-02 ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-01 BMatP= 6.41D-01 IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01 Coeff-Com: 0.437D+00 0.563D+00 Coeff-En: 0.468D+00 0.532D+00 Coeff: 0.443D+00 0.557D+00 Gap= 0.417 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=7.89D-02 DE=-3.76D-02 OVMax= 8.71D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.14D-04 CP: 9.90D-01 5.67D-01 E= -1304.27517920890 Delta-E= -0.285579312935 Rises=F Damp=F DIIS: error= 7.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.27517920890 IErMin= 3 ErrMin= 7.00D-03 ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-02 BMatP= 4.24D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.653D-01 0.252D+00 0.683D+00 Coeff-En: 0.000D+00 0.944D-02 0.991D+00 Coeff: 0.607D-01 0.235D+00 0.705D+00 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=2.95D-02 DE=-2.86D-01 OVMax= 4.57D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.39D-04 CP: 9.89D-01 6.60D-01 6.46D-01 E= -1304.30302779257 Delta-E= -0.027848583676 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30302779257 IErMin= 4 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-03 BMatP= 4.51D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: -0.447D-02 0.665D-01 0.365D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.956D-01 0.904D+00 Coeff: -0.431D-02 0.643D-01 0.356D+00 0.584D+00 Gap= 0.401 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.12D-02 DE=-2.78D-02 OVMax= 1.12D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 6.31D-05 CP: 9.88D-01 6.69D-01 7.95D-01 6.75D-01 E= -1304.30819977481 Delta-E= -0.005171982233 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.30819977481 IErMin= 5 ErrMin= 5.70D-04 ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 7.31D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: -0.473D-02 0.159D-01 0.133D+00 0.274D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D-02 0.158D-01 0.132D+00 0.273D+00 0.584D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=1.92D-03 DE=-5.17D-03 OVMax= 2.13D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.08D-05 CP: 9.88D-01 6.73D-01 8.02D-01 7.17D-01 8.04D-01 E= -1304.30841598326 Delta-E= -0.000216208449 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.30841598326 IErMin= 6 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.670D-03-0.700D-02-0.148D-01-0.854D-02 0.183D+00 0.848D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.669D-03-0.699D-02-0.147D-01-0.853D-02 0.182D+00 0.849D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=4.83D-04 DE=-2.16D-04 OVMax= 1.57D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 7.56D-06 CP: 9.88D-01 6.74D-01 8.13D-01 7.36D-01 9.14D-01 CP: 1.03D+00 E= -1304.30843946856 Delta-E= -0.000023485303 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.30843946856 IErMin= 7 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.482D-02-0.182D-01-0.299D-01 0.301D-01 0.382D+00 Coeff-Com: 0.641D+00 Coeff: 0.171D-03-0.482D-02-0.182D-01-0.299D-01 0.301D-01 0.382D+00 Coeff: 0.641D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=3.12D-04 DE=-2.35D-05 OVMax= 4.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -1304.30838217376 Delta-E= 0.000057294796 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30838217376 IErMin= 1 ErrMin= 4.15D-05 ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=3.12D-04 DE= 5.73D-05 OVMax= 4.38D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 E= -1304.30838401371 Delta-E= -0.000001839946 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1304.30838401371 IErMin= 2 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D+00 0.645D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.42D-04 DE=-1.84D-06 OVMax= 2.58D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.02D+00 E= -1304.30838456930 Delta-E= -0.000000555593 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.30838456930 IErMin= 3 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-01 0.388D+00 0.646D+00 Coeff: -0.338D-01 0.388D+00 0.646D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.02D-04 DE=-5.56D-07 OVMax= 1.56D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.06D+00 6.79D-01 E= -1304.30838493106 Delta-E= -0.000000361758 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30838493106 IErMin= 4 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.147D+00 0.260D+00 0.613D+00 Coeff: -0.199D-01 0.147D+00 0.260D+00 0.613D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=9.75D-06 DE=-3.62D-07 OVMax= 1.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.06D+00 6.98D-01 1.09D+00 E= -1304.30838493807 Delta-E= -0.000000007012 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.30838493807 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.664D-01-0.108D+00 0.208D+00 0.964D+00 Coeff: 0.319D-02-0.664D-01-0.108D+00 0.208D+00 0.964D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=5.72D-06 DE=-7.01D-09 OVMax= 1.94D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.06D+00 7.07D-01 1.34D+00 1.15D+00 E= -1304.30838494032 Delta-E= -0.000000002245 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.30838494032 IErMin= 6 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.386D-01-0.650D-01 0.287D-01 0.383D+00 0.689D+00 Coeff: 0.305D-02-0.386D-01-0.650D-01 0.287D-01 0.383D+00 0.689D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.10D-06 DE=-2.24D-09 OVMax= 5.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.06D+00 7.08D-01 1.39D+00 1.23D+00 CP: 9.63D-01 E= -1304.30838494044 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.30838494044 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-03-0.884D-02-0.153D-01-0.181D-01 0.301D-01 0.287D+00 Coeff-Com: 0.724D+00 Coeff: 0.938D-03-0.884D-02-0.153D-01-0.181D-01 0.301D-01 0.287D+00 Coeff: 0.724D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=6.75D-07 DE=-1.20D-10 OVMax= 2.03D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.77D-09 CP: 1.00D+00 1.06D+00 7.09D-01 1.41D+00 1.26D+00 CP: 1.08D+00 1.04D+00 E= -1304.30838494055 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1304.30838494055 IErMin= 8 ErrMin= 7.31D-08 ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.341D-02 0.556D-02-0.120D-01-0.552D-01 0.184D-01 Coeff-Com: 0.361D+00 0.680D+00 Coeff: -0.153D-03 0.341D-02 0.556D-02-0.120D-01-0.552D-01 0.184D-01 Coeff: 0.361D+00 0.680D+00 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=2.52D-07 DE=-1.15D-10 OVMax= 8.37D-07 SCF Done: E(RwB97XD) = -1304.30838494 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0065 KE= 1.295913314613D+03 PE=-8.391561234122D+03 EE= 3.119898275065D+03 Leave Link 502 at Wed Oct 23 20:18:08 2024, MaxMem= 104857600 cpu: 3367.0 elap: 210.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32183 -19.31890 -19.30255 -19.28752 -19.26252 Alpha occ. eigenvalues -- -19.25628 -19.24654 -19.22971 -10.44207 -10.43745 Alpha occ. eigenvalues -- -10.42609 -10.41032 -10.38679 -10.38643 -10.35298 Alpha occ. eigenvalues -- -10.33800 -10.30981 -10.30533 -10.30140 -10.30135 Alpha occ. eigenvalues -- -10.29740 -10.29428 -10.29374 -10.29348 -10.29120 Alpha occ. eigenvalues -- -10.29034 -1.23453 -1.20599 -1.19946 -1.18340 Alpha occ. eigenvalues -- -1.13800 -1.13480 -1.11609 -1.10149 -0.91188 Alpha occ. eigenvalues -- -0.90713 -0.90652 -0.88950 -0.86945 -0.85962 Alpha occ. eigenvalues -- -0.80267 -0.79298 -0.77159 -0.77068 -0.75378 Alpha occ. eigenvalues -- -0.74406 -0.72807 -0.67241 -0.67067 -0.66750 Alpha occ. eigenvalues -- -0.64192 -0.63623 -0.63102 -0.61408 -0.59553 Alpha occ. eigenvalues -- -0.58464 -0.58123 -0.57367 -0.57016 -0.55688 Alpha occ. eigenvalues -- -0.54933 -0.54341 -0.53234 -0.53146 -0.52204 Alpha occ. eigenvalues -- -0.51858 -0.51151 -0.50971 -0.50829 -0.50654 Alpha occ. eigenvalues -- -0.50180 -0.49785 -0.49411 -0.49129 -0.48436 Alpha occ. eigenvalues -- -0.48427 -0.48189 -0.47901 -0.47466 -0.46336 Alpha occ. eigenvalues -- -0.45705 -0.45696 -0.44712 -0.43408 -0.42698 Alpha occ. eigenvalues -- -0.42085 -0.41057 -0.40768 -0.40394 -0.40147 Alpha occ. eigenvalues -- -0.39947 -0.39770 -0.39581 -0.39220 -0.37120 Alpha occ. eigenvalues -- -0.36210 -0.35770 -0.35274 -0.34902 -0.33264 Alpha virt. eigenvalues -- 0.06665 0.07250 0.09008 0.10142 0.12646 Alpha virt. eigenvalues -- 0.13090 0.13995 0.15193 0.15482 0.16855 Alpha virt. eigenvalues -- 0.17291 0.17842 0.18021 0.18521 0.18826 Alpha virt. eigenvalues -- 0.19352 0.19466 0.20583 0.20611 0.20673 Alpha virt. eigenvalues -- 0.20832 0.21604 0.21919 0.22233 0.22407 Alpha virt. eigenvalues -- 0.22645 0.23271 0.23370 0.24071 0.24351 Alpha virt. eigenvalues -- 0.24664 0.25449 0.25768 0.25968 0.27396 Alpha virt. eigenvalues -- 0.27980 0.28137 0.28982 0.29363 0.29926 Alpha virt. eigenvalues -- 0.30216 0.31657 0.32398 0.32454 0.32913 Alpha virt. eigenvalues -- 0.33252 0.33624 0.34351 0.36849 0.37806 Alpha virt. eigenvalues -- 0.38081 0.39541 0.41991 0.43461 0.44268 Alpha virt. eigenvalues -- 0.44727 0.44966 0.46086 0.48091 0.49098 Alpha virt. eigenvalues -- 0.49748 0.50105 0.50231 0.50792 0.51693 Alpha virt. eigenvalues -- 0.52580 0.53417 0.53874 0.54821 0.55281 Alpha virt. eigenvalues -- 0.55492 0.55864 0.56640 0.56892 0.57709 Alpha virt. eigenvalues -- 0.58297 0.58822 0.59089 0.60880 0.61135 Alpha virt. eigenvalues -- 0.61565 0.61846 0.62394 0.62924 0.64442 Alpha virt. eigenvalues -- 0.65307 0.65813 0.66171 0.67290 0.67401 Alpha virt. eigenvalues -- 0.67730 0.68200 0.68611 0.69009 0.69466 Alpha virt. eigenvalues -- 0.69605 0.70157 0.70539 0.71193 0.71489 Alpha virt. eigenvalues -- 0.71778 0.72090 0.72476 0.72737 0.73275 Alpha virt. eigenvalues -- 0.73557 0.73720 0.74141 0.74392 0.74442 Alpha virt. eigenvalues -- 0.74620 0.74881 0.75183 0.75242 0.75493 Alpha virt. eigenvalues -- 0.75900 0.75987 0.76807 0.77180 0.77532 Alpha virt. eigenvalues -- 0.77811 0.78204 0.78469 0.79216 0.80588 Alpha virt. eigenvalues -- 0.80807 0.80857 0.81150 0.82305 0.82926 Alpha virt. eigenvalues -- 0.83623 0.83888 0.84927 0.86394 0.86825 Alpha virt. eigenvalues -- 0.87466 0.88056 0.89694 0.90220 0.91367 Alpha virt. eigenvalues -- 0.92046 0.93087 0.94254 0.95240 0.95634 Alpha virt. eigenvalues -- 0.96233 0.98854 0.99985 1.01829 1.03547 Alpha virt. eigenvalues -- 1.05098 1.07156 1.08407 1.09880 1.11247 Alpha virt. eigenvalues -- 1.11850 1.12164 1.13461 1.13748 1.14518 Alpha virt. eigenvalues -- 1.15864 1.17133 1.18539 1.19139 1.20000 Alpha virt. eigenvalues -- 1.20776 1.21468 1.22258 1.23032 1.23524 Alpha virt. eigenvalues -- 1.24347 1.24539 1.24981 1.26400 1.26986 Alpha virt. eigenvalues -- 1.28445 1.28756 1.29137 1.30041 1.30670 Alpha virt. eigenvalues -- 1.31174 1.32376 1.33183 1.33811 1.35032 Alpha virt. eigenvalues -- 1.35617 1.36566 1.37556 1.38826 1.39195 Alpha virt. eigenvalues -- 1.40520 1.40800 1.41673 1.42977 1.43658 Alpha virt. eigenvalues -- 1.45214 1.45647 1.46131 1.46558 1.47627 Alpha virt. eigenvalues -- 1.48019 1.49286 1.49760 1.50454 1.51982 Alpha virt. eigenvalues -- 1.52594 1.52780 1.53656 1.54612 1.55552 Alpha virt. eigenvalues -- 1.56651 1.57078 1.58137 1.59378 1.60052 Alpha virt. eigenvalues -- 1.60754 1.61263 1.61882 1.62670 1.63820 Alpha virt. eigenvalues -- 1.65659 1.66210 1.66358 1.66784 1.67152 Alpha virt. eigenvalues -- 1.68607 1.69502 1.69985 1.70335 1.70854 Alpha virt. eigenvalues -- 1.71125 1.71200 1.71879 1.72484 1.72826 Alpha virt. eigenvalues -- 1.73499 1.73626 1.74062 1.74630 1.74833 Alpha virt. eigenvalues -- 1.75652 1.76291 1.76605 1.76909 1.77341 Alpha virt. eigenvalues -- 1.77466 1.77997 1.78110 1.78487 1.78919 Alpha virt. eigenvalues -- 1.80016 1.80243 1.81058 1.81691 1.81947 Alpha virt. eigenvalues -- 1.82496 1.82932 1.83193 1.83487 1.83719 Alpha virt. eigenvalues -- 1.83834 1.84592 1.85203 1.85650 1.87483 Alpha virt. eigenvalues -- 1.87760 1.87977 1.88181 1.89184 1.89697 Alpha virt. eigenvalues -- 1.90565 1.91775 1.92157 1.92795 1.93618 Alpha virt. eigenvalues -- 1.93715 1.94388 1.95002 1.95385 1.97165 Alpha virt. eigenvalues -- 1.98391 1.99556 1.99952 2.00681 2.01111 Alpha virt. eigenvalues -- 2.02659 2.04257 2.04660 2.05258 2.05871 Alpha virt. eigenvalues -- 2.06770 2.06873 2.08402 2.09189 2.09527 Alpha virt. eigenvalues -- 2.10880 2.11402 2.12135 2.12745 2.13267 Alpha virt. eigenvalues -- 2.16305 2.17178 2.17483 2.18774 2.19134 Alpha virt. eigenvalues -- 2.19768 2.20831 2.23758 2.24853 2.25258 Alpha virt. eigenvalues -- 2.26458 2.27061 2.27585 2.27764 2.28096 Alpha virt. eigenvalues -- 2.28672 2.30966 2.31719 2.32260 2.33118 Alpha virt. eigenvalues -- 2.34007 2.35116 2.35829 2.36660 2.37438 Alpha virt. eigenvalues -- 2.38644 2.39214 2.39907 2.41197 2.42359 Alpha virt. eigenvalues -- 2.43414 2.43693 2.44511 2.49415 2.51616 Alpha virt. eigenvalues -- 2.52357 2.53080 2.53717 2.54621 2.55072 Alpha virt. eigenvalues -- 2.55675 2.55864 2.56338 2.57059 2.58075 Alpha virt. eigenvalues -- 2.58693 2.59501 2.60764 2.62256 2.63128 Alpha virt. eigenvalues -- 2.63945 2.65494 2.65942 2.66573 2.66640 Alpha virt. eigenvalues -- 2.67577 2.69154 2.71419 2.72743 2.72967 Alpha virt. eigenvalues -- 2.73747 2.74213 2.76408 2.77212 2.77802 Alpha virt. eigenvalues -- 2.77956 2.78351 2.80013 2.81355 2.81423 Alpha virt. eigenvalues -- 2.87413 2.88092 2.90737 2.91885 2.93498 Alpha virt. eigenvalues -- 2.95405 3.01331 3.06285 3.10688 3.11635 Alpha virt. eigenvalues -- 3.12497 3.13069 3.13889 3.14985 3.16070 Alpha virt. eigenvalues -- 3.19998 3.21754 3.22982 3.23421 3.24217 Alpha virt. eigenvalues -- 3.24994 3.30481 3.44148 3.46971 3.48489 Alpha virt. eigenvalues -- 3.53537 3.56228 3.59422 3.59778 3.60903 Alpha virt. eigenvalues -- 3.63768 3.65637 3.65834 3.67550 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.251249 2 C -0.021611 3 C 0.276866 4 C -0.024916 5 O -0.245031 6 O -0.243391 7 O -0.251300 8 O -0.225420 9 C -0.005502 10 H 0.068683 11 H 0.060018 12 H 0.049392 13 C -0.009487 14 H 0.070465 15 H 0.057204 16 H 0.050590 17 H 0.069467 18 H 0.067930 19 C 0.198697 20 C -0.069620 21 C 0.110194 22 C -0.046717 23 C -0.048705 24 C -0.078925 25 H 0.041654 26 H 0.038822 27 H 0.064804 28 H 0.036080 29 H 0.084131 30 H 0.046342 31 H 0.038439 32 H 0.034226 33 H 0.028300 34 H 0.047373 35 O -0.278345 36 O -0.257298 37 C 0.215349 38 C -0.059380 39 C 0.116293 40 C -0.042162 41 C -0.056247 42 C -0.085925 43 H 0.057053 44 H 0.031169 45 H 0.036166 46 H 0.025789 47 H 0.058504 48 H 0.058976 49 H 0.043922 50 H 0.066867 51 H 0.030466 52 H 0.060917 53 O -0.268853 54 O -0.273561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251249 2 C 0.046320 3 C 0.276866 4 C 0.044551 5 O -0.245031 6 O -0.243391 7 O -0.251300 8 O -0.225420 9 C 0.172592 13 C 0.168771 19 C 0.198697 20 C 0.056165 21 C 0.221340 22 C 0.030544 23 C 0.021602 24 C -0.003252 35 O -0.278345 36 O -0.257298 37 C 0.215349 38 C 0.056177 39 C 0.211435 40 C 0.032930 41 C 0.036409 42 C 0.005458 53 O -0.268853 54 O -0.273561 Electronic spatial extent (au): = 9527.5059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6137 Y= -0.9992 Z= -0.1169 Tot= 1.9016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.9241 YY= -138.6142 ZZ= -144.2868 XY= -5.8028 XZ= 4.6435 YZ= 0.1241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6491 YY= 9.6608 ZZ= 3.9883 XY= -5.8028 XZ= 4.6435 YZ= 0.1241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.0381 YYY= 50.0606 ZZZ= 9.1743 XYY= 6.5725 XXY= -96.2817 XXZ= -12.8796 XZZ= 19.7835 YZZ= -6.4018 YYZ= 6.1781 XYZ= -1.3407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6528.9247 YYYY= -4248.4120 ZZZZ= -1696.4101 XXXY= -165.1146 XXXZ= 34.6185 YYYX= -39.6555 YYYZ= 33.7368 ZZZX= -0.4384 ZZZY= 1.5446 XXYY= -1676.2830 XXZZ= -1293.7956 YYZZ= -986.2893 XXYZ= -12.1616 YYXZ= 11.0533 ZZXY= -24.8355 N-N= 2.671441259503D+03 E-N=-8.391561275607D+03 KE= 1.295913314613D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:18:08 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:18:08 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-MN277\SP\RwB97XD\CC-pVDZ\C18H28O8\JOAQBF\23-Oct-2024\0\\#p wb 97xd/cc-pvdz geom=connectivity pop=NBORead\\NMR-C-4-4\\0,1\C,0,3.72178 3,-0.209511,-0.058037\C,0,2.49095,-1.389917,1.656299\C,0,1.624654,-2.0 1537,0.564621\C,0,3.451984,-1.448644,-0.911724\O,0,2.148763,-2.032662, -0.668577\O,0,0.559928,-2.531035,0.784928\O,0,3.214499,-0.227488,1.190 384\O,0,4.391921,0.711067,-0.433377\C,0,3.537517,-1.155647,-2.396699\H ,0,2.770144,-0.430045,-2.667369\H,0,4.516328,-0.740395,-2.634898\H,0,3 .38271,-2.074637,-2.96382\C,0,1.687247,-0.962374,2.868618\H,0,0.952063 ,-0.210687,2.5789\H,0,1.165924,-1.822144,3.289101\H,0,2.357174,-0.5425 79,3.620469\H,0,4.20536,-2.19691,-0.627617\H,0,3.231768,-2.150553,1.94 2012\C,0,-3.003677,-0.24258,0.510886\C,0,-2.765239,-1.587037,1.179364\ C,0,-1.905969,-1.176456,-1.445284\C,0,-3.447848,-2.81179,0.497197\C,0, -2.911222,-2.207143,-1.958219\C,0,-3.987187,-2.559533,-0.919129\H,0,-3 .126798,-1.47031,2.200014\H,0,-2.738031,-3.644457,0.476906\H,0,-1.1662 58,-1.630205,-0.786239\H,0,-2.347474,-3.103836,-2.240408\H,0,-1.685309 ,-1.745147,1.235259\H,0,-1.365717,-0.703284,-2.264154\H,0,-4.283955,-3 .132875,1.123856\H,0,-3.397722,-1.837283,-2.866094\H,0,-4.533921,-3.44 5208,-1.256828\H,0,-4.723477,-1.749454,-0.87901\O,0,-2.565763,-0.08183 6,-0.764718\O,0,-3.544592,0.686717,1.057949\C,0,0.596957,1.749197,-0.1 17722\C,0,0.992393,3.103774,-0.676175\C,0,-0.777332,2.949382,1.490974\ C,0,-0.180601,3.887291,-1.336025\C,0,-1.877665,3.538588,0.603321\C,0,- 1.583429,3.438146,-0.90059\H,0,1.788316,2.916016,-1.394812\H,0,-0.0467 33,4.955527,-1.137528\H,0,0.033036,3.662647,1.662664\H,0,-2.00963,4.58 5732,0.901571\H,0,1.433206,3.68848,0.136073\H,0,-1.178754,2.658475,2.4 6039\H,0,-0.10661,3.764222,-2.419727\H,0,-2.812272,3.012022,0.802101\H ,0,-2.327996,4.02935,-1.441959\H,0,-1.745154,2.401182,-1.210316\O,0,-0 .219334,1.721659,0.959997\O,0,0.987063,0.697843,-0.570163\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-1304.3083849\RMSD=5.099e-09\Dipole=0.63486 9,-0.3931226,-0.0459772\Quadrupole=-10.1477644,7.1825859,2.9651785,-4. 3142187,3.4523211,0.0922291\PG=C01 [X(C18H28O8)]\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 57 minutes 47.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 37.4 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:18:09 2024. Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-65500.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 849. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Oct-2024 ****************************************** %chk=NMR-C-4-4_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. -------------------------------------------------- #p wb97xd/cc-pvdz geom=check guess=read pop=NBODel -------------------------------------------------- 1/29=2,38=1,172=1/1; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,25=1,30=1,74=-58,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2); 5/5=2,7=1,13=1,38=1,48=100000/2; 6/7=2,8=2,9=2,10=2,28=1,40=4/7; 6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2); 99/5=1,9=1/99; Leave Link 1 at Wed Oct 23 20:18:09 2024, MaxMem= 0 cpu: 0.5 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) ----- title ----- Structure from the checkpoint file: "NMR-C-4-4_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,3.721783,-0.209511,-0.058037 C,0,2.49095,-1.389917,1.656299 C,0,1.624654,-2.01537,0.564621 C,0,3.451984,-1.448644,-0.911724 O,0,2.148763,-2.032662,-0.668577 O,0,0.559928,-2.531035,0.784928 O,0,3.214499,-0.227488,1.190384 O,0,4.391921,0.711067,-0.433377 C,0,3.537517,-1.155647,-2.396699 H,0,2.770144,-0.430045,-2.667369 H,0,4.516328,-0.740395,-2.634898 H,0,3.38271,-2.074637,-2.96382 C,0,1.687247,-0.962374,2.868618 H,0,0.952063,-0.210687,2.5789 H,0,1.165924,-1.822144,3.289101 H,0,2.357174,-0.542579,3.620469 H,0,4.20536,-2.19691,-0.627617 H,0,3.231768,-2.150553,1.942012 C,0,-3.003677,-0.24258,0.510886 C,0,-2.765239,-1.587037,1.179364 C,0,-1.905969,-1.176456,-1.445284 C,0,-3.447848,-2.81179,0.497197 C,0,-2.911222,-2.207143,-1.958219 C,0,-3.987187,-2.559533,-0.919129 H,0,-3.126798,-1.47031,2.200014 H,0,-2.738031,-3.644457,0.476906 H,0,-1.166258,-1.630205,-0.786239 H,0,-2.347474,-3.103836,-2.240408 H,0,-1.685309,-1.745147,1.235259 H,0,-1.365717,-0.703284,-2.264154 H,0,-4.283955,-3.132875,1.123856 H,0,-3.397722,-1.837283,-2.866094 H,0,-4.533921,-3.445208,-1.256828 H,0,-4.723477,-1.749454,-0.87901 O,0,-2.565763,-0.081836,-0.764718 O,0,-3.544592,0.686717,1.057949 C,0,0.596957,1.749197,-0.117722 C,0,0.992393,3.103774,-0.676175 C,0,-0.777332,2.949382,1.490974 C,0,-0.180601,3.887291,-1.336025 C,0,-1.877665,3.538588,0.603321 C,0,-1.583429,3.438146,-0.90059 H,0,1.788316,2.916016,-1.394812 H,0,-0.046733,4.955527,-1.137528 H,0,0.033036,3.662647,1.662664 H,0,-2.00963,4.585732,0.901571 H,0,1.433206,3.68848,0.136073 H,0,-1.178754,2.658475,2.46039 H,0,-0.10661,3.764222,-2.419727 H,0,-2.812272,3.012022,0.802101 H,0,-2.327996,4.02935,-1.441959 H,0,-1.745154,2.401182,-1.210316 O,0,-0.219334,1.721659,0.959997 O,0,0.987063,0.697843,-0.570163 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 54 NQM= 54 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 1 1 1 0 0 AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= 1.0000000 1.0000000 5.6000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 23 20:18:09 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Stoichiometry C18H28O8 Framework group C1[X(C18H28O8)] Deg. of freedom 156 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.84D-16 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 3.721783 -0.209511 -0.058037 2 6 0 2.490950 -1.389917 1.656299 3 6 0 1.624654 -2.015370 0.564621 4 6 0 3.451984 -1.448644 -0.911724 5 8 0 2.148763 -2.032662 -0.668577 6 8 0 0.559928 -2.531035 0.784928 7 8 0 3.214499 -0.227488 1.190384 8 8 0 4.391921 0.711067 -0.433377 9 6 0 3.537517 -1.155647 -2.396699 10 1 0 2.770144 -0.430045 -2.667369 11 1 0 4.516328 -0.740395 -2.634898 12 1 0 3.382710 -2.074637 -2.963820 13 6 0 1.687247 -0.962374 2.868618 14 1 0 0.952063 -0.210687 2.578900 15 1 0 1.165924 -1.822144 3.289101 16 1 0 2.357174 -0.542579 3.620469 17 1 0 4.205360 -2.196910 -0.627617 18 1 0 3.231768 -2.150553 1.942012 19 6 0 -3.003677 -0.242580 0.510886 20 6 0 -2.765239 -1.587037 1.179364 21 6 0 -1.905969 -1.176456 -1.445284 22 6 0 -3.447848 -2.811790 0.497197 23 6 0 -2.911222 -2.207143 -1.958219 24 6 0 -3.987187 -2.559533 -0.919129 25 1 0 -3.126798 -1.470310 2.200014 26 1 0 -2.738031 -3.644457 0.476906 27 1 0 -1.166258 -1.630205 -0.786239 28 1 0 -2.347474 -3.103836 -2.240408 29 1 0 -1.685309 -1.745147 1.235259 30 1 0 -1.365717 -0.703284 -2.264154 31 1 0 -4.283955 -3.132875 1.123856 32 1 0 -3.397722 -1.837283 -2.866094 33 1 0 -4.533921 -3.445208 -1.256828 34 1 0 -4.723477 -1.749454 -0.879010 35 8 0 -2.565763 -0.081836 -0.764718 36 8 0 -3.544592 0.686717 1.057949 37 6 0 0.596957 1.749197 -0.117722 38 6 0 0.992393 3.103774 -0.676175 39 6 0 -0.777332 2.949382 1.490974 40 6 0 -0.180601 3.887291 -1.336025 41 6 0 -1.877665 3.538588 0.603321 42 6 0 -1.583429 3.438146 -0.900590 43 1 0 1.788316 2.916016 -1.394812 44 1 0 -0.046733 4.955527 -1.137528 45 1 0 0.033036 3.662647 1.662664 46 1 0 -2.009630 4.585732 0.901571 47 1 0 1.433206 3.688480 0.136073 48 1 0 -1.178754 2.658475 2.460390 49 1 0 -0.106610 3.764222 -2.419727 50 1 0 -2.812272 3.012022 0.802101 51 1 0 -2.327996 4.029350 -1.441959 52 1 0 -1.745154 2.401182 -1.210316 53 8 0 -0.219334 1.721659 0.959997 54 8 0 0.987063 0.697843 -0.570163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324950 0.1661327 0.1250200 Leave Link 202 at Wed Oct 23 20:18:09 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 52 primitive shells out of 712 were deleted. There are 530 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 1054 primitive gaussians, 530 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2671.4877864662 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 54 NActive= 54 NUniq= 54 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. R6Disp: Grimme-D2 Dispersion energy= -0.0465269627 Hartrees. Nuclear repulsion after empirical dispersion term = 2671.4412595035 Hartrees. Leave Link 301 at Wed Oct 23 20:18:09 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 504 RedAO= T EigKep= 2.27D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 526 526 526 526 526 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 20:18:10 2024, MaxMem= 104857600 cpu: 16.7 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:18:10 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-4-4_NBO.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 23 20:18:11 2024, MaxMem= 104857600 cpu: 11.9 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104280314 LenY= 103998884 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.30838494046 DIIS: error= 1.56D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30838494046 IErMin= 1 ErrMin= 1.56D-08 ErrMax= 1.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 2.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=1.24D-07 OVMax= 3.42D-07 SCF Done: E(RwB97XD) = -1304.30838494 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0065 KE= 1.295913311151D+03 PE=-8.391561272145D+03 EE= 3.119898316549D+03 Leave Link 502 at Wed Oct 23 20:18:36 2024, MaxMem= 104857600 cpu: 396.0 elap: 24.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32183 -19.31890 -19.30255 -19.28752 -19.26252 Alpha occ. eigenvalues -- -19.25628 -19.24654 -19.22971 -10.44207 -10.43745 Alpha occ. eigenvalues -- -10.42609 -10.41032 -10.38679 -10.38643 -10.35298 Alpha occ. eigenvalues -- -10.33800 -10.30981 -10.30533 -10.30140 -10.30135 Alpha occ. eigenvalues -- -10.29740 -10.29428 -10.29374 -10.29348 -10.29120 Alpha occ. eigenvalues -- -10.29034 -1.23453 -1.20598 -1.19946 -1.18340 Alpha occ. eigenvalues -- -1.13800 -1.13480 -1.11609 -1.10149 -0.91188 Alpha occ. eigenvalues -- -0.90713 -0.90652 -0.88950 -0.86945 -0.85962 Alpha occ. eigenvalues -- -0.80267 -0.79298 -0.77159 -0.77068 -0.75378 Alpha occ. eigenvalues -- -0.74406 -0.72807 -0.67241 -0.67067 -0.66750 Alpha occ. eigenvalues -- -0.64192 -0.63623 -0.63102 -0.61408 -0.59553 Alpha occ. eigenvalues -- -0.58464 -0.58123 -0.57367 -0.57016 -0.55688 Alpha occ. eigenvalues -- -0.54933 -0.54341 -0.53234 -0.53146 -0.52204 Alpha occ. eigenvalues -- -0.51858 -0.51151 -0.50971 -0.50829 -0.50654 Alpha occ. eigenvalues -- -0.50180 -0.49785 -0.49411 -0.49128 -0.48436 Alpha occ. eigenvalues -- -0.48427 -0.48189 -0.47901 -0.47466 -0.46336 Alpha occ. eigenvalues -- -0.45705 -0.45696 -0.44712 -0.43408 -0.42698 Alpha occ. eigenvalues -- -0.42085 -0.41057 -0.40768 -0.40394 -0.40147 Alpha occ. eigenvalues -- -0.39947 -0.39770 -0.39581 -0.39220 -0.37120 Alpha occ. eigenvalues -- -0.36210 -0.35770 -0.35274 -0.34902 -0.33264 Alpha virt. eigenvalues -- 0.06665 0.07250 0.09008 0.10142 0.12646 Alpha virt. eigenvalues -- 0.13090 0.13995 0.15193 0.15482 0.16855 Alpha virt. eigenvalues -- 0.17291 0.17842 0.18021 0.18521 0.18826 Alpha virt. eigenvalues -- 0.19352 0.19466 0.20583 0.20611 0.20673 Alpha virt. eigenvalues -- 0.20832 0.21604 0.21919 0.22233 0.22407 Alpha virt. eigenvalues -- 0.22645 0.23271 0.23370 0.24071 0.24351 Alpha virt. eigenvalues -- 0.24664 0.25449 0.25768 0.25968 0.27396 Alpha virt. eigenvalues -- 0.27980 0.28137 0.28982 0.29363 0.29926 Alpha virt. eigenvalues -- 0.30216 0.31657 0.32398 0.32454 0.32913 Alpha virt. eigenvalues -- 0.33252 0.33624 0.34351 0.36849 0.37806 Alpha virt. eigenvalues -- 0.38081 0.39541 0.41991 0.43461 0.44268 Alpha virt. eigenvalues -- 0.44727 0.44966 0.46086 0.48091 0.49098 Alpha virt. eigenvalues -- 0.49748 0.50105 0.50231 0.50792 0.51693 Alpha virt. eigenvalues -- 0.52580 0.53417 0.53874 0.54821 0.55281 Alpha virt. eigenvalues -- 0.55492 0.55864 0.56640 0.56892 0.57709 Alpha virt. eigenvalues -- 0.58297 0.58822 0.59089 0.60880 0.61135 Alpha virt. eigenvalues -- 0.61565 0.61846 0.62394 0.62924 0.64442 Alpha virt. eigenvalues -- 0.65307 0.65813 0.66171 0.67290 0.67401 Alpha virt. eigenvalues -- 0.67730 0.68200 0.68611 0.69009 0.69466 Alpha virt. eigenvalues -- 0.69605 0.70157 0.70539 0.71193 0.71489 Alpha virt. eigenvalues -- 0.71778 0.72090 0.72476 0.72737 0.73275 Alpha virt. eigenvalues -- 0.73557 0.73720 0.74141 0.74392 0.74442 Alpha virt. eigenvalues -- 0.74620 0.74881 0.75183 0.75242 0.75493 Alpha virt. eigenvalues -- 0.75900 0.75987 0.76807 0.77180 0.77532 Alpha virt. eigenvalues -- 0.77811 0.78204 0.78469 0.79216 0.80588 Alpha virt. eigenvalues -- 0.80807 0.80857 0.81150 0.82305 0.82926 Alpha virt. eigenvalues -- 0.83623 0.83888 0.84927 0.86394 0.86826 Alpha virt. eigenvalues -- 0.87466 0.88056 0.89694 0.90220 0.91367 Alpha virt. eigenvalues -- 0.92046 0.93087 0.94254 0.95240 0.95634 Alpha virt. eigenvalues -- 0.96233 0.98854 0.99985 1.01829 1.03547 Alpha virt. eigenvalues -- 1.05098 1.07156 1.08407 1.09880 1.11247 Alpha virt. eigenvalues -- 1.11850 1.12164 1.13461 1.13748 1.14518 Alpha virt. eigenvalues -- 1.15864 1.17133 1.18539 1.19139 1.20000 Alpha virt. eigenvalues -- 1.20776 1.21468 1.22258 1.23032 1.23524 Alpha virt. eigenvalues -- 1.24347 1.24539 1.24981 1.26400 1.26986 Alpha virt. eigenvalues -- 1.28445 1.28756 1.29137 1.30041 1.30670 Alpha virt. eigenvalues -- 1.31174 1.32376 1.33183 1.33811 1.35032 Alpha virt. eigenvalues -- 1.35617 1.36566 1.37556 1.38826 1.39195 Alpha virt. eigenvalues -- 1.40520 1.40800 1.41673 1.42977 1.43658 Alpha virt. eigenvalues -- 1.45214 1.45647 1.46131 1.46558 1.47627 Alpha virt. eigenvalues -- 1.48019 1.49286 1.49760 1.50454 1.51982 Alpha virt. eigenvalues -- 1.52594 1.52780 1.53656 1.54612 1.55552 Alpha virt. eigenvalues -- 1.56651 1.57078 1.58137 1.59378 1.60052 Alpha virt. eigenvalues -- 1.60754 1.61263 1.61882 1.62670 1.63820 Alpha virt. eigenvalues -- 1.65659 1.66210 1.66358 1.66784 1.67152 Alpha virt. eigenvalues -- 1.68607 1.69502 1.69985 1.70335 1.70854 Alpha virt. eigenvalues -- 1.71125 1.71200 1.71879 1.72484 1.72826 Alpha virt. eigenvalues -- 1.73499 1.73626 1.74062 1.74630 1.74833 Alpha virt. eigenvalues -- 1.75652 1.76291 1.76605 1.76909 1.77341 Alpha virt. eigenvalues -- 1.77466 1.77997 1.78110 1.78487 1.78919 Alpha virt. eigenvalues -- 1.80016 1.80243 1.81058 1.81691 1.81947 Alpha virt. eigenvalues -- 1.82496 1.82932 1.83193 1.83487 1.83719 Alpha virt. eigenvalues -- 1.83834 1.84592 1.85203 1.85650 1.87483 Alpha virt. eigenvalues -- 1.87760 1.87977 1.88181 1.89184 1.89697 Alpha virt. eigenvalues -- 1.90565 1.91775 1.92157 1.92795 1.93618 Alpha virt. eigenvalues -- 1.93715 1.94388 1.95002 1.95385 1.97165 Alpha virt. eigenvalues -- 1.98391 1.99556 1.99952 2.00681 2.01111 Alpha virt. eigenvalues -- 2.02659 2.04257 2.04660 2.05258 2.05871 Alpha virt. eigenvalues -- 2.06770 2.06873 2.08402 2.09189 2.09527 Alpha virt. eigenvalues -- 2.10880 2.11402 2.12135 2.12745 2.13267 Alpha virt. eigenvalues -- 2.16305 2.17178 2.17483 2.18774 2.19134 Alpha virt. eigenvalues -- 2.19768 2.20831 2.23758 2.24853 2.25258 Alpha virt. eigenvalues -- 2.26458 2.27061 2.27585 2.27764 2.28096 Alpha virt. eigenvalues -- 2.28672 2.30966 2.31719 2.32260 2.33118 Alpha virt. eigenvalues -- 2.34007 2.35116 2.35829 2.36660 2.37438 Alpha virt. eigenvalues -- 2.38644 2.39214 2.39907 2.41197 2.42359 Alpha virt. eigenvalues -- 2.43414 2.43693 2.44511 2.49415 2.51616 Alpha virt. eigenvalues -- 2.52357 2.53080 2.53717 2.54621 2.55072 Alpha virt. eigenvalues -- 2.55675 2.55864 2.56338 2.57059 2.58075 Alpha virt. eigenvalues -- 2.58693 2.59501 2.60764 2.62256 2.63128 Alpha virt. eigenvalues -- 2.63945 2.65494 2.65942 2.66573 2.66640 Alpha virt. eigenvalues -- 2.67577 2.69154 2.71419 2.72743 2.72967 Alpha virt. eigenvalues -- 2.73747 2.74213 2.76408 2.77212 2.77802 Alpha virt. eigenvalues -- 2.77956 2.78351 2.80013 2.81355 2.81423 Alpha virt. eigenvalues -- 2.87413 2.88092 2.90737 2.91885 2.93498 Alpha virt. eigenvalues -- 2.95405 3.01331 3.06285 3.10688 3.11635 Alpha virt. eigenvalues -- 3.12497 3.13069 3.13889 3.14985 3.16070 Alpha virt. eigenvalues -- 3.19998 3.21754 3.22982 3.23421 3.24217 Alpha virt. eigenvalues -- 3.24994 3.30481 3.44148 3.46971 3.48489 Alpha virt. eigenvalues -- 3.53537 3.56228 3.59422 3.59778 3.60903 Alpha virt. eigenvalues -- 3.63768 3.65637 3.65834 3.67550 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.251249 2 C -0.021611 3 C 0.276866 4 C -0.024916 5 O -0.245031 6 O -0.243391 7 O -0.251300 8 O -0.225421 9 C -0.005502 10 H 0.068684 11 H 0.060018 12 H 0.049392 13 C -0.009488 14 H 0.070465 15 H 0.057204 16 H 0.050590 17 H 0.069467 18 H 0.067930 19 C 0.198697 20 C -0.069620 21 C 0.110194 22 C -0.046717 23 C -0.048705 24 C -0.078925 25 H 0.041654 26 H 0.038822 27 H 0.064804 28 H 0.036080 29 H 0.084131 30 H 0.046342 31 H 0.038439 32 H 0.034226 33 H 0.028300 34 H 0.047373 35 O -0.278345 36 O -0.257298 37 C 0.215349 38 C -0.059380 39 C 0.116292 40 C -0.042162 41 C -0.056247 42 C -0.085925 43 H 0.057053 44 H 0.031169 45 H 0.036166 46 H 0.025789 47 H 0.058504 48 H 0.058976 49 H 0.043922 50 H 0.066867 51 H 0.030465 52 H 0.060917 53 O -0.268853 54 O -0.273561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251249 2 C 0.046320 3 C 0.276866 4 C 0.044551 5 O -0.245031 6 O -0.243391 7 O -0.251300 8 O -0.225421 9 C 0.172591 13 C 0.168771 19 C 0.198697 20 C 0.056164 21 C 0.221340 22 C 0.030544 23 C 0.021601 24 C -0.003252 35 O -0.278345 36 O -0.257298 37 C 0.215349 38 C 0.056176 39 C 0.211435 40 C 0.032930 41 C 0.036409 42 C 0.005458 53 O -0.268853 54 O -0.273561 Electronic spatial extent (au): = 9527.5059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6137 Y= -0.9992 Z= -0.1169 Tot= 1.9016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.9241 YY= -138.6142 ZZ= -144.2868 XY= -5.8028 XZ= 4.6435 YZ= 0.1241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6491 YY= 9.6608 ZZ= 3.9883 XY= -5.8028 XZ= 4.6435 YZ= 0.1241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.0381 YYY= 50.0606 ZZZ= 9.1743 XYY= 6.5726 XXY= -96.2817 XXZ= -12.8796 XZZ= 19.7835 YZZ= -6.4018 YYZ= 6.1781 XYZ= -1.3407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6528.9253 YYYY= -4248.4123 ZZZZ= -1696.4102 XXXY= -165.1148 XXXZ= 34.6187 YYYX= -39.6555 YYYZ= 33.7367 ZZZX= -0.4384 ZZZY= 1.5446 XXYY= -1676.2831 XXZZ= -1293.7957 YYZZ= -986.2894 XXYZ= -12.1616 YYXZ= 11.0533 ZZXY= -24.8355 N-N= 2.671441259503D+03 E-N=-8.391561260743D+03 KE= 1.295913311151D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:18:36 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.5 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: title Storage needed: 771354 in NPA, 1020506 in NBO ( 104842480 available) GSVD: LWork= 160712 too small for GESVD, short by 23970 words or 23970 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99924 -10.32405 2 C 1 S Val( 2S) 0.76270 -0.13166 3 C 1 S Ryd( 3S) 0.00906 0.89838 4 C 1 px Val( 2p) 0.74521 -0.06014 5 C 1 px Ryd( 3p) 0.00811 0.68624 6 C 1 py Val( 2p) 0.83555 -0.02708 7 C 1 py Ryd( 3p) 0.01625 0.67001 8 C 1 pz Val( 2p) 0.73506 0.00064 9 C 1 pz Ryd( 3p) 0.00783 0.71355 10 C 1 dxy Ryd( 3d) 0.00176 1.86679 11 C 1 dxz Ryd( 3d) 0.00345 1.76353 12 C 1 dyz Ryd( 3d) 0.00421 1.89707 13 C 1 dx2y2 Ryd( 3d) 0.00456 1.73305 14 C 1 dz2 Ryd( 3d) 0.00412 1.89362 15 C 2 S Cor( 1S) 1.99899 -10.26912 16 C 2 S Val( 2S) 0.98812 -0.26235 17 C 2 S Ryd( 3S) 0.00227 1.40573 18 C 2 px Val( 2p) 1.04475 -0.11596 19 C 2 px Ryd( 3p) 0.00319 0.73559 20 C 2 py Val( 2p) 0.88267 -0.08519 21 C 2 py Ryd( 3p) 0.00384 0.74354 22 C 2 pz Val( 2p) 1.05852 -0.12897 23 C 2 pz Ryd( 3p) 0.00308 0.74151 24 C 2 dxy Ryd( 3d) 0.00199 2.02157 25 C 2 dxz Ryd( 3d) 0.00130 1.88473 26 C 2 dyz Ryd( 3d) 0.00171 1.80266 27 C 2 dx2y2 Ryd( 3d) 0.00133 1.69484 28 C 2 dz2 Ryd( 3d) 0.00141 1.85003 29 C 3 S Cor( 1S) 1.99924 -10.32808 30 C 3 S Val( 2S) 0.76153 -0.13263 31 C 3 S Ryd( 3S) 0.00886 0.88729 32 C 3 px Val( 2p) 0.76451 -0.00174 33 C 3 px Ryd( 3p) 0.01595 0.71466 34 C 3 py Val( 2p) 0.76997 -0.08809 35 C 3 py Ryd( 3p) 0.00705 0.65352 36 C 3 pz Val( 2p) 0.76767 -0.00237 37 C 3 pz Ryd( 3p) 0.00820 0.72717 38 C 3 dxy Ryd( 3d) 0.00306 1.83862 39 C 3 dxz Ryd( 3d) 0.00559 1.95504 40 C 3 dyz Ryd( 3d) 0.00334 1.69371 41 C 3 dx2y2 Ryd( 3d) 0.00329 1.74205 42 C 3 dz2 Ryd( 3d) 0.00285 1.96540 43 C 4 S Cor( 1S) 1.99899 -10.26897 44 C 4 S Val( 2S) 0.99005 -0.26307 45 C 4 S Ryd( 3S) 0.00218 1.39608 46 C 4 px Val( 2p) 0.81092 -0.07176 47 C 4 px Ryd( 3p) 0.00358 0.74522 48 C 4 py Val( 2p) 1.08159 -0.12331 49 C 4 py Ryd( 3p) 0.00294 0.68437 50 C 4 pz Val( 2p) 1.09245 -0.13417 51 C 4 pz Ryd( 3p) 0.00341 0.78474 52 C 4 dxy Ryd( 3d) 0.00171 1.98351 53 C 4 dxz Ryd( 3d) 0.00187 1.73646 54 C 4 dyz Ryd( 3d) 0.00145 1.84065 55 C 4 dx2y2 Ryd( 3d) 0.00154 1.74462 56 C 4 dz2 Ryd( 3d) 0.00114 1.94196 57 O 5 S Cor( 1S) 1.99970 -19.11315 58 O 5 S Val( 2S) 1.61056 -0.96161 59 O 5 S Ryd( 3S) 0.00137 2.17727 60 O 5 px Val( 2p) 1.54046 -0.38062 61 O 5 px Ryd( 3p) 0.00149 1.50303 62 O 5 py Val( 2p) 1.76176 -0.40203 63 O 5 py Ryd( 3p) 0.00236 1.28516 64 O 5 pz Val( 2p) 1.64249 -0.41533 65 O 5 pz Ryd( 3p) 0.00233 1.34268 66 O 5 dxy Ryd( 3d) 0.00068 2.90552 67 O 5 dxz Ryd( 3d) 0.00099 3.03990 68 O 5 dyz Ryd( 3d) 0.00107 2.84051 69 O 5 dx2y2 Ryd( 3d) 0.00056 2.88683 70 O 5 dz2 Ryd( 3d) 0.00149 3.12534 71 O 6 S Cor( 1S) 1.99975 -19.00566 72 O 6 S Val( 2S) 1.69221 -0.96607 73 O 6 S Ryd( 3S) 0.00104 2.14863 74 O 6 px Val( 2p) 1.58170 -0.36804 75 O 6 px Ryd( 3p) 0.00059 1.31212 76 O 6 py Val( 2p) 1.51117 -0.31596 77 O 6 py Ryd( 3p) 0.00071 1.18352 78 O 6 pz Val( 2p) 1.82048 -0.34061 79 O 6 pz Ryd( 3p) 0.00208 1.28541 80 O 6 dxy Ryd( 3d) 0.00145 3.16387 81 O 6 dxz Ryd( 3d) 0.00139 3.04757 82 O 6 dyz Ryd( 3d) 0.00042 2.80621 83 O 6 dx2y2 Ryd( 3d) 0.00173 3.07866 84 O 6 dz2 Ryd( 3d) 0.00051 2.91913 85 O 7 S Cor( 1S) 1.99971 -19.11094 86 O 7 S Val( 2S) 1.61354 -0.96052 87 O 7 S Ryd( 3S) 0.00143 2.17320 88 O 7 px Val( 2p) 1.69690 -0.39277 89 O 7 px Ryd( 3p) 0.00224 1.35381 90 O 7 py Val( 2p) 1.65323 -0.39429 91 O 7 py Ryd( 3p) 0.00208 1.39353 92 O 7 pz Val( 2p) 1.59980 -0.40370 93 O 7 pz Ryd( 3p) 0.00178 1.37693 94 O 7 dxy Ryd( 3d) 0.00095 2.91666 95 O 7 dxz Ryd( 3d) 0.00085 2.96960 96 O 7 dyz Ryd( 3d) 0.00098 2.94334 97 O 7 dx2y2 Ryd( 3d) 0.00070 2.85488 98 O 7 dz2 Ryd( 3d) 0.00126 3.11114 99 O 8 S Cor( 1S) 1.99977 -18.99410 100 O 8 S Val( 2S) 1.69362 -0.96201 101 O 8 S Ryd( 3S) 0.00101 2.14891 102 O 8 px Val( 2p) 1.49255 -0.31588 103 O 8 px Ryd( 3p) 0.00071 1.16162 104 O 8 py Val( 2p) 1.61944 -0.35130 105 O 8 py Ryd( 3p) 0.00091 1.16280 106 O 8 pz Val( 2p) 1.77272 -0.33237 107 O 8 pz Ryd( 3p) 0.00181 1.24666 108 O 8 dxy Ryd( 3d) 0.00123 3.17809 109 O 8 dxz Ryd( 3d) 0.00065 2.90263 110 O 8 dyz Ryd( 3d) 0.00126 3.00638 111 O 8 dx2y2 Ryd( 3d) 0.00189 3.00505 112 O 8 dz2 Ryd( 3d) 0.00069 2.92157 113 C 9 S Cor( 1S) 1.99934 -10.17539 114 C 9 S Val( 2S) 1.10763 -0.27086 115 C 9 S Ryd( 3S) 0.00081 1.29240 116 C 9 px Val( 2p) 1.24657 -0.10091 117 C 9 px Ryd( 3p) 0.00280 0.67685 118 C 9 py Val( 2p) 1.23458 -0.09961 119 C 9 py Ryd( 3p) 0.00384 0.69707 120 C 9 pz Val( 2p) 1.05527 -0.08574 121 C 9 pz Ryd( 3p) 0.00210 0.57943 122 C 9 dxy Ryd( 3d) 0.00037 1.98812 123 C 9 dxz Ryd( 3d) 0.00015 1.78657 124 C 9 dyz Ryd( 3d) 0.00051 1.90098 125 C 9 dx2y2 Ryd( 3d) 0.00033 1.91718 126 C 9 dz2 Ryd( 3d) 0.00066 1.89451 127 H 10 S Val( 1S) 0.75311 0.11175 128 H 10 S Ryd( 2S) 0.00264 0.50168 129 H 10 px Ryd( 2p) 0.00052 2.06061 130 H 10 py Ryd( 2p) 0.00046 2.03344 131 H 10 pz Ryd( 2p) 0.00015 1.80314 132 H 11 S Val( 1S) 0.75284 0.10388 133 H 11 S Ryd( 2S) 0.00164 0.46624 134 H 11 px Ryd( 2p) 0.00067 2.19381 135 H 11 py Ryd( 2p) 0.00035 1.86788 136 H 11 pz Ryd( 2p) 0.00019 1.76201 137 H 12 S Val( 1S) 0.76522 0.09678 138 H 12 S Ryd( 2S) 0.00155 0.45076 139 H 12 px Ryd( 2p) 0.00022 1.80610 140 H 12 py Ryd( 2p) 0.00060 2.12673 141 H 12 pz Ryd( 2p) 0.00032 1.90239 142 C 13 S Cor( 1S) 1.99934 -10.17525 143 C 13 S Val( 2S) 1.10715 -0.27029 144 C 13 S Ryd( 3S) 0.00084 1.30452 145 C 13 px Val( 2p) 1.19109 -0.09529 146 C 13 px Ryd( 3p) 0.00306 0.65704 147 C 13 py Val( 2p) 1.23051 -0.09888 148 C 13 py Ryd( 3p) 0.00275 0.67850 149 C 13 pz Val( 2p) 1.11784 -0.09159 150 C 13 pz Ryd( 3p) 0.00324 0.63147 151 C 13 dxy Ryd( 3d) 0.00055 2.03849 152 C 13 dxz Ryd( 3d) 0.00058 1.96272 153 C 13 dyz Ryd( 3d) 0.00035 1.89091 154 C 13 dx2y2 Ryd( 3d) 0.00019 1.78121 155 C 13 dz2 Ryd( 3d) 0.00035 1.83559 156 H 14 S Val( 1S) 0.75069 0.11805 157 H 14 S Ryd( 2S) 0.00381 0.58352 158 H 14 px Ryd( 2p) 0.00046 2.06273 159 H 14 py Ryd( 2p) 0.00051 2.06145 160 H 14 pz Ryd( 2p) 0.00019 1.80458 161 H 15 S Val( 1S) 0.75518 0.10119 162 H 15 S Ryd( 2S) 0.00156 0.46971 163 H 15 px Ryd( 2p) 0.00039 1.90246 164 H 15 py Ryd( 2p) 0.00055 2.08331 165 H 15 pz Ryd( 2p) 0.00027 1.84688 166 H 16 S Val( 1S) 0.76377 0.09731 167 H 16 S Ryd( 2S) 0.00154 0.45240 168 H 16 px Ryd( 2p) 0.00038 1.94679 169 H 16 py Ryd( 2p) 0.00031 1.86840 170 H 16 pz Ryd( 2p) 0.00045 2.02938 171 H 17 S Val( 1S) 0.76640 0.07206 172 H 17 S Ryd( 2S) 0.00288 0.43681 173 H 17 px Ryd( 2p) 0.00044 2.05571 174 H 17 py Ryd( 2p) 0.00059 2.00131 175 H 17 pz Ryd( 2p) 0.00018 1.95092 176 H 18 S Val( 1S) 0.76733 0.07049 177 H 18 S Ryd( 2S) 0.00301 0.43850 178 H 18 px Ryd( 2p) 0.00053 2.02384 179 H 18 py Ryd( 2p) 0.00044 2.03674 180 H 18 pz Ryd( 2p) 0.00023 1.95435 181 C 19 S Cor( 1S) 1.99927 -10.29738 182 C 19 S Val( 2S) 0.77497 -0.11028 183 C 19 S Ryd( 3S) 0.00855 0.98410 184 C 19 px Val( 2p) 0.73130 -0.04790 185 C 19 px Ryd( 3p) 0.00625 0.67136 186 C 19 py Val( 2p) 0.84865 0.01108 187 C 19 py Ryd( 3p) 0.01877 0.76248 188 C 19 pz Val( 2p) 0.70193 0.03809 189 C 19 pz Ryd( 3p) 0.00944 0.72902 190 C 19 dxy Ryd( 3d) 0.00224 1.80335 191 C 19 dxz Ryd( 3d) 0.00320 1.77445 192 C 19 dyz Ryd( 3d) 0.00379 1.99484 193 C 19 dx2y2 Ryd( 3d) 0.00368 1.83433 194 C 19 dz2 Ryd( 3d) 0.00475 1.90915 195 C 20 S Cor( 1S) 1.99917 -10.16530 196 C 20 S Val( 2S) 1.06566 -0.24326 197 C 20 S Ryd( 3S) 0.00082 1.53009 198 C 20 px Val( 2p) 1.23176 -0.09218 199 C 20 px Ryd( 3p) 0.00219 0.81130 200 C 20 py Val( 2p) 1.06670 -0.08423 201 C 20 py Ryd( 3p) 0.00245 0.65634 202 C 20 pz Val( 2p) 1.19585 -0.09017 203 C 20 pz Ryd( 3p) 0.00377 0.82702 204 C 20 dxy Ryd( 3d) 0.00047 1.82662 205 C 20 dxz Ryd( 3d) 0.00035 1.83823 206 C 20 dyz Ryd( 3d) 0.00072 1.87311 207 C 20 dx2y2 Ryd( 3d) 0.00080 2.01555 208 C 20 dz2 Ryd( 3d) 0.00057 2.04206 209 C 21 S Cor( 1S) 1.99913 -10.22279 210 C 21 S Val( 2S) 1.02824 -0.23244 211 C 21 S Ryd( 3S) 0.00182 1.39073 212 C 21 px Val( 2p) 1.04503 -0.06129 213 C 21 px Ryd( 3p) 0.00226 0.70495 214 C 21 py Val( 2p) 0.88375 -0.04113 215 C 21 py Ryd( 3p) 0.00537 0.70958 216 C 21 pz Val( 2p) 1.09849 -0.07720 217 C 21 pz Ryd( 3p) 0.00540 0.86630 218 C 21 dxy Ryd( 3d) 0.00148 1.98497 219 C 21 dxz Ryd( 3d) 0.00117 2.03147 220 C 21 dyz Ryd( 3d) 0.00154 1.93983 221 C 21 dx2y2 Ryd( 3d) 0.00132 1.77810 222 C 21 dz2 Ryd( 3d) 0.00090 1.78689 223 C 22 S Cor( 1S) 1.99929 -10.16922 224 C 22 S Val( 2S) 1.03474 -0.22958 225 C 22 S Ryd( 3S) 0.00071 1.45118 226 C 22 px Val( 2p) 1.18726 -0.08024 227 C 22 px Ryd( 3p) 0.00450 0.84158 228 C 22 py Val( 2p) 1.11983 -0.07444 229 C 22 py Ryd( 3p) 0.00222 0.67761 230 C 22 pz Val( 2p) 1.08668 -0.07053 231 C 22 pz Ryd( 3p) 0.00298 0.69278 232 C 22 dxy Ryd( 3d) 0.00080 2.02585 233 C 22 dxz Ryd( 3d) 0.00071 1.96281 234 C 22 dyz Ryd( 3d) 0.00064 1.83949 235 C 22 dx2y2 Ryd( 3d) 0.00048 1.81204 236 C 22 dz2 Ryd( 3d) 0.00069 1.91463 237 C 23 S Cor( 1S) 1.99926 -10.16367 238 C 23 S Val( 2S) 1.04171 -0.23330 239 C 23 S Ryd( 3S) 0.00088 1.44791 240 C 23 px Val( 2p) 1.10933 -0.07426 241 C 23 px Ryd( 3p) 0.00244 0.70962 242 C 23 py Val( 2p) 1.15169 -0.08230 243 C 23 py Ryd( 3p) 0.00295 0.75212 244 C 23 pz Val( 2p) 1.15269 -0.07793 245 C 23 pz Ryd( 3p) 0.00316 0.69169 246 C 23 dxy Ryd( 3d) 0.00101 2.00064 247 C 23 dxz Ryd( 3d) 0.00080 1.98725 248 C 23 dyz Ryd( 3d) 0.00046 1.89502 249 C 23 dx2y2 Ryd( 3d) 0.00038 1.79955 250 C 23 dz2 Ryd( 3d) 0.00057 1.90938 251 C 24 S Cor( 1S) 1.99927 -10.16310 252 C 24 S Val( 2S) 1.03144 -0.22619 253 C 24 S Ryd( 3S) 0.00074 1.46081 254 C 24 px Val( 2p) 1.13894 -0.07561 255 C 24 px Ryd( 3p) 0.00220 0.68080 256 C 24 py Val( 2p) 1.22318 -0.08585 257 C 24 py Ryd( 3p) 0.00466 0.87780 258 C 24 pz Val( 2p) 1.04322 -0.06563 259 C 24 pz Ryd( 3p) 0.00203 0.66270 260 C 24 dxy Ryd( 3d) 0.00083 2.13209 261 C 24 dxz Ryd( 3d) 0.00082 1.90134 262 C 24 dyz Ryd( 3d) 0.00055 1.83537 263 C 24 dx2y2 Ryd( 3d) 0.00028 1.78665 264 C 24 dz2 Ryd( 3d) 0.00088 1.94901 265 H 25 S Val( 1S) 0.74367 0.13020 266 H 25 S Ryd( 2S) 0.00235 0.47313 267 H 25 px Ryd( 2p) 0.00021 1.91357 268 H 25 py Ryd( 2p) 0.00019 1.80997 269 H 25 pz Ryd( 2p) 0.00071 2.26608 270 H 26 S Val( 1S) 0.76775 0.11656 271 H 26 S Ryd( 2S) 0.00236 0.48488 272 H 26 px Ryd( 2p) 0.00047 2.03767 273 H 26 py Ryd( 2p) 0.00051 2.11332 274 H 26 pz Ryd( 2p) 0.00015 1.83340 275 H 27 S Val( 1S) 0.77775 0.12188 276 H 27 S Ryd( 2S) 0.00549 0.68268 277 H 27 px Ryd( 2p) 0.00059 2.11542 278 H 27 py Ryd( 2p) 0.00024 1.91496 279 H 27 pz Ryd( 2p) 0.00045 2.04830 280 H 28 S Val( 1S) 0.76719 0.10655 281 H 28 S Ryd( 2S) 0.00215 0.47866 282 H 28 px Ryd( 2p) 0.00031 1.92550 283 H 28 py Ryd( 2p) 0.00063 2.13095 284 H 28 pz Ryd( 2p) 0.00021 1.91552 285 H 29 S Val( 1S) 0.72749 0.13667 286 H 29 S Ryd( 2S) 0.00270 0.66104 287 H 29 px Ryd( 2p) 0.00089 2.35376 288 H 29 py Ryd( 2p) 0.00021 1.84811 289 H 29 pz Ryd( 2p) 0.00019 1.89161 290 H 30 S Val( 1S) 0.77294 0.11892 291 H 30 S Ryd( 2S) 0.00160 0.46736 292 H 30 px Ryd( 2p) 0.00036 1.98588 293 H 30 py Ryd( 2p) 0.00028 1.89019 294 H 30 pz Ryd( 2p) 0.00052 2.09161 295 H 31 S Val( 1S) 0.76437 0.11847 296 H 31 S Ryd( 2S) 0.00191 0.47178 297 H 31 px Ryd( 2p) 0.00054 2.11134 298 H 31 py Ryd( 2p) 0.00023 1.87971 299 H 31 pz Ryd( 2p) 0.00037 1.97377 300 H 32 S Val( 1S) 0.76988 0.11341 301 H 32 S Ryd( 2S) 0.00249 0.47130 302 H 32 px Ryd( 2p) 0.00026 1.90376 303 H 32 py Ryd( 2p) 0.00026 1.89372 304 H 32 pz Ryd( 2p) 0.00059 2.16588 305 H 33 S Val( 1S) 0.76183 0.11896 306 H 33 S Ryd( 2S) 0.00190 0.46797 307 H 33 px Ryd( 2p) 0.00033 1.95441 308 H 33 py Ryd( 2p) 0.00060 2.14547 309 H 33 pz Ryd( 2p) 0.00020 1.86332 310 H 34 S Val( 1S) 0.77130 0.11405 311 H 34 S Ryd( 2S) 0.00242 0.51547 312 H 34 px Ryd( 2p) 0.00046 2.05615 313 H 34 py Ryd( 2p) 0.00055 2.10689 314 H 34 pz Ryd( 2p) 0.00012 1.79801 315 O 35 S Cor( 1S) 1.99972 -19.08421 316 O 35 S Val( 2S) 1.61732 -0.93300 317 O 35 S Ryd( 3S) 0.00133 2.15497 318 O 35 px Val( 2p) 1.71662 -0.36256 319 O 35 px Ryd( 3p) 0.00137 1.33585 320 O 35 py Val( 2p) 1.70682 -0.37229 321 O 35 py Ryd( 3p) 0.00228 1.43884 322 O 35 pz Val( 2p) 1.54577 -0.36449 323 O 35 pz Ryd( 3p) 0.00112 1.43771 324 O 35 dxy Ryd( 3d) 0.00096 2.90322 325 O 35 dxz Ryd( 3d) 0.00068 2.98199 326 O 35 dyz Ryd( 3d) 0.00099 3.02927 327 O 35 dx2y2 Ryd( 3d) 0.00076 2.86575 328 O 35 dz2 Ryd( 3d) 0.00105 3.11956 329 O 36 S Cor( 1S) 1.99976 -18.96983 330 O 36 S Val( 2S) 1.69266 -0.93911 331 O 36 S Ryd( 3S) 0.00090 2.15495 332 O 36 px Val( 2p) 1.48776 -0.28425 333 O 36 px Ryd( 3p) 0.00070 1.18552 334 O 36 py Val( 2p) 1.68420 -0.33614 335 O 36 py Ryd( 3p) 0.00121 1.31116 336 O 36 pz Val( 2p) 1.75012 -0.31542 337 O 36 pz Ryd( 3p) 0.00168 1.23233 338 O 36 dxy Ryd( 3d) 0.00121 3.09784 339 O 36 dxz Ryd( 3d) 0.00062 2.92235 340 O 36 dyz Ryd( 3d) 0.00122 3.12311 341 O 36 dx2y2 Ryd( 3d) 0.00141 3.02462 342 O 36 dz2 Ryd( 3d) 0.00091 2.95421 343 C 37 S Cor( 1S) 1.99926 -10.31250 344 C 37 S Val( 2S) 0.77321 -0.12353 345 C 37 S Ryd( 3S) 0.00851 0.97743 346 C 37 px Val( 2p) 0.71903 -0.04259 347 C 37 px Ryd( 3p) 0.00643 0.73762 348 C 37 py Val( 2p) 0.84356 0.01309 349 C 37 py Ryd( 3p) 0.02065 0.75528 350 C 37 pz Val( 2p) 0.71045 -0.01090 351 C 37 pz Ryd( 3p) 0.00758 0.67642 352 C 37 dxy Ryd( 3d) 0.00343 1.78445 353 C 37 dxz Ryd( 3d) 0.00232 1.93424 354 C 37 dyz Ryd( 3d) 0.00381 1.92767 355 C 37 dx2y2 Ryd( 3d) 0.00372 1.92599 356 C 37 dz2 Ryd( 3d) 0.00432 1.71652 357 C 38 S Cor( 1S) 1.99918 -10.18089 358 C 38 S Val( 2S) 1.06480 -0.25713 359 C 38 S Ryd( 3S) 0.00080 1.50358 360 C 38 px Val( 2p) 1.16416 -0.09791 361 C 38 px Ryd( 3p) 0.00261 0.72453 362 C 38 py Val( 2p) 1.11349 -0.10508 363 C 38 py Ryd( 3p) 0.00284 0.67944 364 C 38 pz Val( 2p) 1.20615 -0.10679 365 C 38 pz Ryd( 3p) 0.00278 0.83979 366 C 38 dxy Ryd( 3d) 0.00050 1.86956 367 C 38 dxz Ryd( 3d) 0.00056 2.07272 368 C 38 dyz Ryd( 3d) 0.00063 1.91562 369 C 38 dx2y2 Ryd( 3d) 0.00068 1.86699 370 C 38 dz2 Ryd( 3d) 0.00059 1.80229 371 C 39 S Cor( 1S) 1.99916 -10.23893 372 C 39 S Val( 2S) 1.03071 -0.24863 373 C 39 S Ryd( 3S) 0.00171 1.35499 374 C 39 px Val( 2p) 1.07843 -0.08455 375 C 39 px Ryd( 3p) 0.00312 0.72001 376 C 39 py Val( 2p) 0.83512 -0.04683 377 C 39 py Ryd( 3p) 0.00465 0.68552 378 C 39 pz Val( 2p) 1.10535 -0.08896 379 C 39 pz Ryd( 3p) 0.00398 0.79467 380 C 39 dxy Ryd( 3d) 0.00174 1.98853 381 C 39 dxz Ryd( 3d) 0.00082 1.88828 382 C 39 dyz Ryd( 3d) 0.00127 1.84998 383 C 39 dx2y2 Ryd( 3d) 0.00141 1.79024 384 C 39 dz2 Ryd( 3d) 0.00128 1.90847 385 C 40 S Cor( 1S) 1.99929 -10.17706 386 C 40 S Val( 2S) 1.03507 -0.23704 387 C 40 S Ryd( 3S) 0.00067 1.43744 388 C 40 px Val( 2p) 1.02979 -0.07119 389 C 40 px Ryd( 3p) 0.00179 0.64077 390 C 40 py Val( 2p) 1.17084 -0.08678 391 C 40 py Ryd( 3p) 0.00306 0.74292 392 C 40 pz Val( 2p) 1.19056 -0.09002 393 C 40 pz Ryd( 3p) 0.00446 0.79078 394 C 40 dxy Ryd( 3d) 0.00073 1.85309 395 C 40 dxz Ryd( 3d) 0.00065 1.82168 396 C 40 dyz Ryd( 3d) 0.00029 1.76890 397 C 40 dx2y2 Ryd( 3d) 0.00087 1.99816 398 C 40 dz2 Ryd( 3d) 0.00079 2.08219 399 C 41 S Cor( 1S) 1.99925 -10.16030 400 C 41 S Val( 2S) 1.04227 -0.23150 401 C 41 S Ryd( 3S) 0.00091 1.45155 402 C 41 px Val( 2p) 1.16889 -0.08050 403 C 41 px Ryd( 3p) 0.00341 0.71630 404 C 41 py Val( 2p) 1.20144 -0.08223 405 C 41 py Ryd( 3p) 0.00414 0.83632 406 C 41 pz Val( 2p) 1.05050 -0.06569 407 C 41 pz Ryd( 3p) 0.00175 0.64068 408 C 41 dxy Ryd( 3d) 0.00042 1.92338 409 C 41 dxz Ryd( 3d) 0.00073 1.86129 410 C 41 dyz Ryd( 3d) 0.00075 1.86843 411 C 41 dx2y2 Ryd( 3d) 0.00060 2.00407 412 C 41 dz2 Ryd( 3d) 0.00072 1.97718 413 C 42 S Cor( 1S) 1.99926 -10.16040 414 C 42 S Val( 2S) 1.03119 -0.22375 415 C 42 S Ryd( 3S) 0.00080 1.47976 416 C 42 px Val( 2p) 1.10030 -0.06987 417 C 42 px Ryd( 3p) 0.00375 0.73017 418 C 42 py Val( 2p) 1.23127 -0.08333 419 C 42 py Ryd( 3p) 0.00346 0.82521 420 C 42 pz Val( 2p) 1.08109 -0.06759 421 C 42 pz Ryd( 3p) 0.00233 0.69563 422 C 42 dxy Ryd( 3d) 0.00054 1.93697 423 C 42 dxz Ryd( 3d) 0.00076 1.91738 424 C 42 dyz Ryd( 3d) 0.00056 1.90021 425 C 42 dx2y2 Ryd( 3d) 0.00065 1.96113 426 C 42 dz2 Ryd( 3d) 0.00080 1.92348 427 H 43 S Val( 1S) 0.73515 0.12657 428 H 43 S Ryd( 2S) 0.00244 0.48131 429 H 43 px Ryd( 2p) 0.00048 2.09440 430 H 43 py Ryd( 2p) 0.00022 1.82645 431 H 43 pz Ryd( 2p) 0.00041 2.04295 432 H 44 S Val( 1S) 0.77282 0.10321 433 H 44 S Ryd( 2S) 0.00231 0.46586 434 H 44 px Ryd( 2p) 0.00015 1.80504 435 H 44 py Ryd( 2p) 0.00078 2.27674 436 H 44 pz Ryd( 2p) 0.00020 1.87906 437 H 45 S Val( 1S) 0.80585 0.07401 438 H 45 S Ryd( 2S) 0.00258 0.50069 439 H 45 px Ryd( 2p) 0.00057 2.04787 440 H 45 py Ryd( 2p) 0.00042 1.99120 441 H 45 pz Ryd( 2p) 0.00023 1.85546 442 H 46 S Val( 1S) 0.77421 0.10048 443 H 46 S Ryd( 2S) 0.00218 0.47671 444 H 46 px Ryd( 2p) 0.00018 1.87954 445 H 46 py Ryd( 2p) 0.00077 2.25980 446 H 46 pz Ryd( 2p) 0.00018 1.83973 447 H 47 S Val( 1S) 0.75319 0.09262 448 H 47 S Ryd( 2S) 0.00165 0.50376 449 H 47 px Ryd( 2p) 0.00033 1.92675 450 H 47 py Ryd( 2p) 0.00039 1.95662 451 H 47 pz Ryd( 2p) 0.00051 2.07632 452 H 48 S Val( 1S) 0.76820 0.11294 453 H 48 S Ryd( 2S) 0.00158 0.44002 454 H 48 px Ryd( 2p) 0.00028 1.85427 455 H 48 py Ryd( 2p) 0.00019 1.83072 456 H 48 pz Ryd( 2p) 0.00069 2.20867 457 H 49 S Val( 1S) 0.76283 0.11285 458 H 49 S Ryd( 2S) 0.00203 0.46682 459 H 49 px Ryd( 2p) 0.00014 1.80206 460 H 49 py Ryd( 2p) 0.00020 1.84958 461 H 49 pz Ryd( 2p) 0.00079 2.29554 462 H 50 S Val( 1S) 0.73523 0.15322 463 H 50 S Ryd( 2S) 0.00389 0.57049 464 H 50 px Ryd( 2p) 0.00063 2.22202 465 H 50 py Ryd( 2p) 0.00045 1.98996 466 H 50 pz Ryd( 2p) 0.00013 1.83188 467 H 51 S Val( 1S) 0.75874 0.12180 468 H 51 S Ryd( 2S) 0.00180 0.47309 469 H 51 px Ryd( 2p) 0.00047 2.05344 470 H 51 py Ryd( 2p) 0.00037 1.98725 471 H 51 pz Ryd( 2p) 0.00030 1.95215 472 H 52 S Val( 1S) 0.75439 0.13636 473 H 52 S Ryd( 2S) 0.00395 0.63208 474 H 52 px Ryd( 2p) 0.00019 1.84763 475 H 52 py Ryd( 2p) 0.00083 2.32168 476 H 52 pz Ryd( 2p) 0.00017 1.86739 477 O 53 S Cor( 1S) 1.99971 -19.09845 478 O 53 S Val( 2S) 1.61449 -0.94595 479 O 53 S Ryd( 3S) 0.00130 2.15382 480 O 53 px Val( 2p) 1.67448 -0.37891 481 O 53 px Ryd( 3p) 0.00161 1.34399 482 O 53 py Val( 2p) 1.66767 -0.38093 483 O 53 py Ryd( 3p) 0.00200 1.46293 484 O 53 pz Val( 2p) 1.61976 -0.38165 485 O 53 pz Ryd( 3p) 0.00120 1.38318 486 O 53 dxy Ryd( 3d) 0.00086 2.91436 487 O 53 dxz Ryd( 3d) 0.00077 3.08159 488 O 53 dyz Ryd( 3d) 0.00087 2.95245 489 O 53 dx2y2 Ryd( 3d) 0.00102 2.93578 490 O 53 dz2 Ryd( 3d) 0.00098 2.95743 491 O 54 S Cor( 1S) 1.99974 -18.99058 492 O 54 S Val( 2S) 1.69101 -0.95313 493 O 54 S Ryd( 3S) 0.00099 2.16888 494 O 54 px Val( 2p) 1.58305 -0.30522 495 O 54 px Ryd( 3p) 0.00124 1.32839 496 O 54 py Val( 2p) 1.68285 -0.36609 497 O 54 py Ryd( 3p) 0.00135 1.33551 498 O 54 pz Val( 2p) 1.67217 -0.31890 499 O 54 pz Ryd( 3p) 0.00178 1.24840 500 O 54 dxy Ryd( 3d) 0.00147 3.06197 501 O 54 dxz Ryd( 3d) 0.00036 2.84876 502 O 54 dyz Ryd( 3d) 0.00143 3.11672 503 O 54 dx2y2 Ryd( 3d) 0.00116 3.12926 504 O 54 dz2 Ryd( 3d) 0.00078 2.91441 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86290 1.99924 3.07851 0.05935 5.13710 C 2 0.00683 1.99899 3.97406 0.02011 5.99317 C 3 0.87890 1.99924 3.06368 0.05819 5.12110 C 4 0.00619 1.99899 3.97502 0.01981 5.99381 O 5 -0.56731 1.99970 6.55527 0.01234 8.56731 O 6 -0.61525 1.99975 6.60556 0.00993 8.61525 O 7 -0.57545 1.99971 6.56347 0.01227 8.57545 O 8 -0.58826 1.99977 6.57832 0.01017 8.58826 C 9 -0.65496 1.99934 4.64405 0.01157 6.65496 H 10 0.24311 0.00000 0.75311 0.00378 0.75689 H 11 0.24430 0.00000 0.75284 0.00285 0.75570 H 12 0.23209 0.00000 0.76522 0.00269 0.76791 C 13 -0.65784 1.99934 4.64660 0.01191 6.65784 H 14 0.24433 0.00000 0.75069 0.00497 0.75567 H 15 0.24206 0.00000 0.75518 0.00276 0.75794 H 16 0.23355 0.00000 0.76377 0.00268 0.76645 H 17 0.22952 0.00000 0.76640 0.00409 0.77048 H 18 0.22845 0.00000 0.76733 0.00422 0.77155 C 19 0.88322 1.99927 3.05684 0.06066 5.11678 C 20 -0.57127 1.99917 4.55996 0.01214 6.57127 C 21 -0.07591 1.99913 4.05551 0.02126 6.07591 C 22 -0.44153 1.99929 4.42852 0.01372 6.44153 C 23 -0.46732 1.99926 4.45542 0.01264 6.46732 C 24 -0.44905 1.99927 4.43679 0.01299 6.44905 H 25 0.25288 0.00000 0.74367 0.00346 0.74712 H 26 0.22876 0.00000 0.76775 0.00349 0.77124 H 27 0.21548 0.00000 0.77775 0.00677 0.78452 H 28 0.22951 0.00000 0.76719 0.00329 0.77049 H 29 0.26851 0.00000 0.72749 0.00400 0.73149 H 30 0.22430 0.00000 0.77294 0.00275 0.77570 H 31 0.23257 0.00000 0.76437 0.00305 0.76743 H 32 0.22651 0.00000 0.76988 0.00360 0.77349 H 33 0.23514 0.00000 0.76183 0.00303 0.76486 H 34 0.22516 0.00000 0.77130 0.00355 0.77484 O 35 -0.59678 1.99972 6.58653 0.01053 8.59678 O 36 -0.62435 1.99976 6.61474 0.00986 8.62435 C 37 0.89371 1.99926 3.04625 0.06078 5.10629 C 38 -0.55976 1.99918 4.54860 0.01198 6.55976 C 39 -0.06876 1.99916 4.04960 0.01999 6.06876 C 40 -0.43886 1.99929 4.42626 0.01332 6.43886 C 41 -0.47578 1.99925 4.46310 0.01342 6.47578 C 42 -0.45676 1.99926 4.44384 0.01365 6.45676 H 43 0.26130 0.00000 0.73515 0.00355 0.73870 H 44 0.22373 0.00000 0.77282 0.00344 0.77627 H 45 0.19036 0.00000 0.80585 0.00379 0.80964 H 46 0.22247 0.00000 0.77421 0.00332 0.77753 H 47 0.24394 0.00000 0.75319 0.00288 0.75606 H 48 0.22905 0.00000 0.76820 0.00274 0.77095 H 49 0.23402 0.00000 0.76283 0.00316 0.76598 H 50 0.25967 0.00000 0.73523 0.00510 0.74033 H 51 0.23832 0.00000 0.75874 0.00294 0.76168 H 52 0.24047 0.00000 0.75439 0.00514 0.75953 O 53 -0.58673 1.99971 6.57640 0.01063 8.58673 O 54 -0.63937 1.99974 6.62908 0.01056 8.63937 ======================================================================= * Total * -0.00000 51.98378 147.38132 0.63490 200.00000 Natural Population -------------------------------------------------------- Core 51.98378 ( 99.9688% of 52) Valence 147.38132 ( 99.5820% of 148) Natural Minimal Basis 199.36510 ( 99.6826% of 200) Natural Rydberg Basis 0.63490 ( 0.3174% of 200) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.32)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 2.99)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.76)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 2.98)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.61)2p( 4.94)3p( 0.01) O 6 [core]2S( 1.69)2p( 4.91)3d( 0.01) O 7 [core]2S( 1.61)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.88)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.75) H 11 1S( 0.75) H 12 1S( 0.77) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.75) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.77) H 18 1S( 0.77) C 19 [core]2S( 0.77)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02) C 20 [core]2S( 1.07)2p( 3.49)3p( 0.01) C 21 [core]2S( 1.03)2p( 3.03)3p( 0.01)3d( 0.01) C 22 [core]2S( 1.03)2p( 3.39)3p( 0.01) C 23 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 24 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 25 1S( 0.74) H 26 1S( 0.77) H 27 1S( 0.78)2S( 0.01) H 28 1S( 0.77) H 29 1S( 0.73) H 30 1S( 0.77) H 31 1S( 0.76) H 32 1S( 0.77) H 33 1S( 0.76) H 34 1S( 0.77) O 35 [core]2S( 1.62)2p( 4.97) O 36 [core]2S( 1.69)2p( 4.92)3d( 0.01) C 37 [core]2S( 0.77)2p( 2.27)3S( 0.01)3p( 0.03)3d( 0.02) C 38 [core]2S( 1.06)2p( 3.48)3p( 0.01) C 39 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) C 40 [core]2S( 1.04)2p( 3.39)3p( 0.01) C 41 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 42 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 43 1S( 0.74) H 44 1S( 0.77) H 45 1S( 0.81) H 46 1S( 0.77) H 47 1S( 0.75) H 48 1S( 0.77) H 49 1S( 0.76) H 50 1S( 0.74) H 51 1S( 0.76) H 52 1S( 0.75) O 53 [core]2S( 1.61)2p( 4.96) O 54 [core]2S( 1.69)2p( 4.94)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 196.06389 3.93611 26 61 0 13 12 7 0.73 2(2) 1.90 196.20384 3.79616 26 62 0 12 14 8 0.15 3(3) 1.90 195.31675 4.68325 26 63 0 11 12 8 1.01 4(4) 1.90 195.89786 4.10214 26 62 0 12 14 8 0.15 5(5) 1.90 195.31675 4.68325 26 63 0 11 12 8 1.01 6(6) 1.90 195.89786 4.10214 26 62 0 12 14 8 0.15 7(7) 1.90 195.31675 4.68325 26 63 0 11 12 8 1.01 8(8) 1.90 195.89786 4.10214 26 62 0 12 14 8 0.15 9(9) 1.90 195.31675 4.68325 26 63 0 11 12 8 1.01 10(1) 1.80 196.78917 3.21083 26 59 0 15 3 8 0.15 11(2) 1.80 196.78917 3.21083 26 59 0 15 3 8 0.15 12(1) 1.70 197.25474 2.74526 26 58 0 16 0 7 0.15 13(2) 1.70 197.25474 2.74526 26 58 0 16 0 7 0.15 14(1) 1.60 197.25474 2.74526 26 58 0 16 0 7 0.15 15(2) 1.60 197.25474 2.74526 26 58 0 16 0 7 0.15 16(1) 1.50 197.25474 2.74526 26 58 0 16 0 7 0.15 17(2) 1.50 197.25474 2.74526 26 58 0 16 0 7 0.15 18(1) 1.70 197.25474 2.74526 26 58 0 16 0 7 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 51.98378 ( 99.969% of 52) Valence Lewis 145.27096 ( 98.156% of 148) ================== ============================ Total Lewis 197.25474 ( 98.627% of 200) ----------------------------------------------------- Valence non-Lewis 2.27730 ( 1.139% of 200) Rydberg non-Lewis 0.46796 ( 0.234% of 200) ================== ============================ Total non-Lewis 2.74526 ( 1.373% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98442) BD ( 1) C 1 - C 4 ( 47.58%) 0.6898* C 1 s( 38.66%)p 1.58( 61.27%)d 0.00( 0.07%) 0.0001 0.6208 -0.0357 -0.1506 0.0152 -0.6222 0.0178 -0.4497 -0.0008 0.0076 0.0060 0.0174 -0.0154 -0.0068 ( 52.42%) 0.7240* C 4 s( 27.40%)p 2.65( 72.53%)d 0.00( 0.07%) 0.0002 0.5234 -0.0069 0.0995 0.0151 0.6894 0.0028 0.4897 -0.0091 0.0034 0.0038 0.0217 -0.0123 0.0027 2. (1.99234) BD ( 1) C 1 - O 7 ( 29.91%) 0.5469* C 1 s( 27.48%)p 2.63( 72.19%)d 0.01( 0.32%) -0.0001 0.5241 0.0103 -0.3015 0.0019 0.0222 0.0355 0.7924 0.0371 -0.0006 -0.0337 -0.0092 0.0105 0.0437 ( 70.09%) 0.8372* O 7 s( 33.65%)p 1.97( 66.27%)d 0.00( 0.07%) -0.0001 0.5801 0.0030 0.3071 0.0057 0.0066 0.0108 -0.7538 -0.0039 -0.0030 -0.0122 0.0094 0.0008 0.0219 3. (1.99442) BD ( 1) C 1 - O 8 ( 33.08%) 0.5751* C 1 s( 32.59%)p 2.06( 67.22%)d 0.01( 0.19%) 0.0003 -0.5687 -0.0506 -0.2794 -0.0339 -0.7106 -0.0495 0.2924 -0.0040 -0.0253 0.0088 0.0222 0.0209 0.0154 ( 66.92%) 0.8181* O 8 s( 42.54%)p 1.35( 57.37%)d 0.00( 0.09%) -0.0000 -0.6520 -0.0170 0.5689 0.0124 0.4691 0.0130 -0.1718 -0.0068 -0.0238 0.0090 0.0105 0.0001 0.0125 4. (1.98929) BD ( 2) C 1 - O 8 ( 31.31%) 0.5596* C 1 s( 1.05%)p93.31( 98.40%)d 0.52( 0.55%) 0.0001 -0.1024 -0.0077 -0.8956 0.0185 0.3186 -0.0240 -0.2816 0.0120 -0.0307 0.0089 -0.0248 -0.0588 0.0193 ( 68.69%) 0.8288* O 8 s( 1.66%)p59.22( 98.19%)d 0.09( 0.16%) -0.0000 -0.1287 -0.0034 -0.7261 -0.0037 0.5695 0.0059 -0.3609 -0.0045 0.0110 -0.0010 0.0180 0.0332 -0.0041 5. (1.98385) BD ( 1) C 2 - C 3 ( 52.23%) 0.7227* C 2 s( 27.27%)p 2.66( 72.67%)d 0.00( 0.07%) 0.0002 0.5222 -0.0062 -0.4769 -0.0077 -0.3090 -0.0111 -0.6352 0.0110 0.0079 0.0175 0.0132 0.0017 0.0105 ( 47.77%) 0.6912* C 3 s( 38.79%)p 1.58( 61.14%)d 0.00( 0.07%) 0.0001 0.6218 -0.0357 0.4273 -0.0215 0.3350 -0.0143 0.5621 -0.0025 0.0106 0.0203 0.0110 0.0049 0.0011 6. (1.98257) BD ( 1) C 2 - O 7 ( 30.96%) 0.5564* C 2 s( 18.97%)p 4.26( 80.73%)d 0.02( 0.30%) -0.0001 0.4349 0.0239 0.4532 0.0149 0.7028 0.0325 -0.3262 0.0193 0.0371 -0.0195 -0.0301 -0.0139 -0.0115 ( 69.04%) 0.8309* O 7 s( 29.39%)p 2.40( 70.54%)d 0.00( 0.07%) -0.0001 0.5421 0.0008 -0.4061 0.0011 -0.6930 0.0057 0.2453 0.0109 0.0177 -0.0011 0.0008 -0.0154 -0.0120 7. (1.97959) BD ( 1) C 2 - C 13 ( 52.22%) 0.7226* C 2 s( 30.58%)p 2.27( 69.39%)d 0.00( 0.04%) 0.0001 -0.5528 -0.0151 0.4390 -0.0205 -0.2481 -0.0032 -0.6627 0.0039 0.0050 0.0128 -0.0090 -0.0047 -0.0080 ( 47.78%) 0.6912* C 13 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.05%) -0.0005 -0.5282 -0.0180 -0.4487 -0.0191 0.2436 0.0007 0.6776 0.0032 0.0060 0.0161 -0.0093 -0.0041 -0.0092 8. (1.96137) BD ( 1) C 2 - H 18 ( 61.72%) 0.7856* C 2 s( 23.21%)p 3.31( 76.75%)d 0.00( 0.04%) -0.0003 0.4814 -0.0181 0.6103 0.0009 -0.5873 0.0098 0.2231 0.0138 -0.0178 0.0034 -0.0007 -0.0019 -0.0098 ( 38.28%) 0.6187* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0060 -0.0227 0.0214 -0.0111 9. (1.99251) BD ( 1) C 3 - O 5 ( 29.98%) 0.5476* C 3 s( 27.64%)p 2.61( 72.04%)d 0.01( 0.32%) -0.0001 0.5256 0.0120 0.2995 -0.0197 -0.0273 -0.0182 -0.7920 -0.0452 -0.0040 -0.0404 -0.0016 0.0068 0.0389 ( 70.02%) 0.8368* O 5 s( 34.05%)p 1.93( 65.88%)d 0.00( 0.07%) -0.0001 0.5835 0.0035 -0.3148 -0.0118 0.0106 -0.0041 0.7479 0.0017 -0.0010 -0.0083 0.0054 0.0002 0.0251 10. (1.99418) BD ( 1) C 3 - O 6 ( 32.89%) 0.5735* C 3 s( 32.12%)p 2.11( 67.68%)d 0.01( 0.20%) -0.0003 0.5646 0.0499 -0.8007 -0.0468 -0.1607 -0.0338 0.0801 -0.0089 0.0193 -0.0078 -0.0021 0.0318 -0.0231 ( 67.11%) 0.8192* O 6 s( 42.30%)p 1.36( 57.61%)d 0.00( 0.09%) 0.0000 0.6501 0.0169 0.5475 0.0144 0.4930 0.0110 -0.1818 -0.0053 0.0226 -0.0093 -0.0068 0.0083 -0.0137 11. (1.98734) BD ( 2) C 3 - O 6 ( 30.27%) 0.5502* C 3 s( 1.21%)p81.04( 98.23%)d 0.46( 0.56%) 0.0001 -0.1098 -0.0085 -0.2850 0.0295 0.9244 -0.0173 -0.2130 0.0064 -0.0469 0.0079 0.0229 0.0528 0.0008 ( 69.73%) 0.8351* O 6 s( 1.95%)p50.18( 97.90%)d 0.08( 0.15%) 0.0000 -0.1396 -0.0035 -0.5897 -0.0012 0.7762 0.0051 -0.1696 0.0000 0.0177 -0.0022 -0.0077 -0.0328 0.0054 12. (1.98268) BD ( 1) C 4 - O 5 ( 30.73%) 0.5544* C 4 s( 18.86%)p 4.29( 80.84%)d 0.02( 0.30%) -0.0001 0.4336 0.0239 -0.8051 -0.0239 -0.3485 -0.0233 0.1929 -0.0222 0.0317 -0.0242 -0.0085 0.0301 -0.0211 ( 69.27%) 0.8323* O 5 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) -0.0001 0.5429 0.0001 0.7610 -0.0021 0.3373 -0.0060 -0.1077 -0.0109 0.0186 0.0069 0.0044 0.0130 -0.0102 13. (1.97920) BD ( 1) C 4 - C 9 ( 52.20%) 0.7225* C 4 s( 30.49%)p 2.28( 69.47%)d 0.00( 0.04%) -0.0001 0.5520 0.0152 0.0338 -0.0060 0.1572 -0.0173 -0.8176 0.0086 0.0006 -0.0006 -0.0059 -0.0027 0.0177 ( 47.80%) 0.6913* C 9 s( 27.98%)p 2.57( 71.97%)d 0.00( 0.05%) 0.0005 0.5287 0.0176 -0.0437 -0.0023 -0.1653 -0.0160 0.8307 0.0086 0.0006 -0.0012 -0.0078 -0.0012 0.0205 14. (1.96153) BD ( 1) C 4 - H 17 ( 61.75%) 0.7858* C 4 s( 23.26%)p 3.30( 76.69%)d 0.00( 0.04%) -0.0003 0.4820 -0.0174 0.5801 -0.0043 -0.6138 -0.0063 0.2311 -0.0139 -0.0149 0.0112 -0.0078 0.0001 -0.0044 ( 38.25%) 0.6185* H 17 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0057 -0.0222 0.0238 -0.0062 15. (1.98611) BD ( 1) C 9 - H 10 ( 62.29%) 0.7892* C 9 s( 24.13%)p 3.14( 75.85%)d 0.00( 0.03%) 0.0000 0.4911 -0.0062 -0.6106 0.0073 0.5768 -0.0054 -0.2295 -0.0180 -0.0132 0.0032 -0.0033 0.0012 -0.0075 ( 37.71%) 0.6141* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0026 0.0224 -0.0208 0.0074 16. (1.97967) BD ( 1) C 9 - H 11 ( 62.08%) 0.7879* C 9 s( 23.99%)p 3.17( 75.99%)d 0.00( 0.03%) -0.0000 0.4897 -0.0047 0.7811 -0.0064 0.3278 0.0014 -0.2049 -0.0179 0.0090 -0.0025 -0.0006 0.0108 -0.0079 ( 37.92%) 0.6158* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 -0.0272 -0.0142 0.0076 17. (1.98498) BD ( 1) C 9 - H 12 ( 61.60%) 0.7848* C 9 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4889 -0.0028 -0.1219 0.0013 -0.7293 0.0144 -0.4621 -0.0108 0.0037 0.0007 0.0111 -0.0111 -0.0041 ( 38.40%) 0.6197* H 12 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0011 0.0054 0.0250 0.0172 18. (1.98618) BD ( 1) C 13 - H 14 ( 62.46%) 0.7903* C 13 s( 24.42%)p 3.09( 75.55%)d 0.00( 0.03%) 0.0000 0.4941 -0.0067 -0.5869 -0.0008 0.6017 -0.0013 -0.2203 0.0213 -0.0119 0.0060 -0.0067 -0.0005 -0.0053 ( 37.54%) 0.6127* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0036 0.0214 -0.0221 0.0086 19. (1.97977) BD ( 1) C 13 - H 15 ( 61.96%) 0.7871* C 13 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) -0.0000 -0.4883 0.0044 0.4182 0.0072 0.6818 -0.0117 -0.3482 -0.0131 -0.0100 0.0033 0.0074 0.0086 0.0057 ( 38.04%) 0.6168* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0005 -0.0172 -0.0235 0.0119 20. (1.98455) BD ( 1) C 13 - H 16 ( 61.66%) 0.7852* C 13 s( 23.80%)p 3.20( 76.17%)d 0.00( 0.03%) 0.0000 0.4879 -0.0028 0.5277 -0.0167 0.3365 0.0014 0.6080 0.0050 0.0076 0.0126 0.0054 0.0054 0.0019 ( 38.34%) 0.6192* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 -0.0177 -0.0132 -0.0215 21. (1.98649) BD ( 1) C 19 - C 20 ( 48.07%) 0.6934* C 19 s( 40.62%)p 1.46( 59.32%)d 0.00( 0.06%) 0.0001 0.6362 -0.0380 0.1069 -0.0040 -0.6830 0.0277 0.3375 0.0252 -0.0045 0.0052 -0.0128 -0.0159 -0.0095 ( 51.93%) 0.7206* C 20 s( 25.56%)p 2.91( 74.39%)d 0.00( 0.05%) 0.0002 0.5055 0.0038 -0.1490 0.0018 0.7425 0.0160 -0.4121 0.0158 -0.0041 0.0047 -0.0172 -0.0140 -0.0042 22. (1.99305) BD ( 1) C 19 - O 35 ( 29.78%) 0.5457* C 19 s( 26.70%)p 2.73( 72.97%)d 0.01( 0.33%) -0.0001 0.5166 0.0122 0.2684 0.0042 0.1267 0.0385 -0.7992 -0.0383 0.0064 -0.0285 -0.0051 0.0095 0.0481 ( 70.22%) 0.8380* O 35 s( 33.88%)p 1.95( 66.06%)d 0.00( 0.07%) -0.0001 0.5820 0.0025 -0.2591 -0.0041 -0.1087 0.0077 0.7626 0.0061 0.0039 -0.0101 -0.0143 -0.0011 0.0194 23. (1.99467) BD ( 1) C 19 - O 36 ( 32.73%) 0.5721* C 19 s( 32.49%)p 2.07( 67.31%)d 0.01( 0.20%) -0.0002 0.5674 0.0544 -0.3269 -0.0288 0.6564 0.0522 0.3627 0.0131 -0.0249 -0.0110 0.0285 -0.0167 -0.0127 ( 67.27%) 0.8202* O 36 s( 44.60%)p 1.24( 55.32%)d 0.00( 0.09%) 0.0000 0.6676 0.0169 0.3704 0.0096 -0.5505 -0.0125 -0.3355 -0.0098 -0.0178 -0.0103 0.0187 -0.0073 -0.0063 24. (1.99030) BD ( 2) C 19 - O 36 ( 30.31%) 0.5506* C 19 s( 0.05%)p99.99( 99.37%)d11.99( 0.59%) -0.0000 -0.0218 0.0039 0.8960 -0.0279 0.2822 -0.0215 0.3314 -0.0155 0.0420 0.0194 0.0309 -0.0478 0.0220 ( 69.69%) 0.8348* O 36 s( 0.07%)p99.99( 99.78%)d 2.03( 0.15%) 0.0000 -0.0270 -0.0007 0.8689 0.0067 0.3276 0.0003 0.3681 0.0028 -0.0202 -0.0088 -0.0165 0.0247 -0.0104 25. (1.97508) BD ( 1) C 20 - C 22 ( 50.86%) 0.7132* C 20 s( 27.96%)p 2.57( 72.00%)d 0.00( 0.04%) 0.0001 0.5287 0.0078 -0.3763 -0.0022 -0.6521 -0.0170 -0.3903 0.0222 0.0091 0.0105 0.0119 -0.0052 -0.0003 ( 49.14%) 0.7010* C 22 s( 26.76%)p 2.74( 73.19%)d 0.00( 0.05%) 0.0003 0.5172 0.0074 0.3736 0.0041 0.6841 -0.0101 0.3515 0.0254 0.0139 0.0073 0.0113 -0.0101 -0.0056 26. (1.97520) BD ( 1) C 20 - H 25 ( 62.60%) 0.7912* C 20 s( 23.15%)p 3.32( 76.83%)d 0.00( 0.02%) -0.0002 0.4811 -0.0005 -0.2968 0.0142 0.0692 -0.0012 0.8217 -0.0040 -0.0025 -0.0082 0.0048 0.0015 0.0123 ( 37.40%) 0.6115* H 25 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0102 -0.0047 -0.0296 27. (1.96280) BD ( 1) C 20 - H 29 ( 63.39%) 0.7962* C 20 s( 23.25%)p 3.30( 76.72%)d 0.00( 0.03%) -0.0002 0.4822 -0.0068 0.8645 -0.0040 -0.1320 -0.0012 0.0413 0.0258 0.0004 -0.0030 -0.0005 0.0140 -0.0091 ( 36.61%) 0.6050* H 29 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0033 -0.0331 0.0068 -0.0042 28. (1.98706) BD ( 1) C 21 - C 23 ( 49.46%) 0.7033* C 21 s( 30.43%)p 2.29( 69.53%)d 0.00( 0.05%) 0.0002 0.5516 0.0037 -0.5726 0.0101 -0.5421 -0.0050 -0.2694 -0.0287 0.0168 0.0077 0.0066 0.0024 -0.0080 ( 50.54%) 0.7109* C 23 s( 27.01%)p 2.70( 72.94%)d 0.00( 0.05%) 0.0002 0.5196 0.0096 0.5511 0.0122 0.5855 0.0075 0.2872 -0.0174 0.0172 0.0078 0.0097 -0.0007 -0.0061 29. (1.98513) BD ( 1) C 21 - H 27 ( 61.49%) 0.7842* C 21 s( 26.25%)p 2.81( 73.71%)d 0.00( 0.03%) -0.0000 0.5120 -0.0187 0.5659 0.0216 -0.3458 0.0125 0.5440 -0.0249 -0.0069 0.0128 -0.0096 0.0043 0.0038 ( 38.51%) 0.6205* H 27 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0056 -0.0252 0.0124 -0.0184 30. (1.98187) BD ( 1) C 21 - H 30 ( 61.34%) 0.7832* C 21 s( 24.61%)p 3.06( 75.35%)d 0.00( 0.04%) -0.0001 0.4961 0.0036 0.4180 -0.0008 0.3870 0.0059 -0.6545 0.0255 0.0078 -0.0092 -0.0129 0.0010 0.0061 ( 38.66%) 0.6218* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0175 -0.0139 0.0226 31. (1.98838) BD ( 1) C 21 - O 35 ( 30.09%) 0.5486* C 21 s( 18.67%)p 4.34( 81.02%)d 0.02( 0.31%) 0.0000 0.4313 0.0262 -0.4184 -0.0029 0.6574 0.0498 0.4478 -0.0068 -0.0324 -0.0238 0.0350 -0.0146 -0.0052 ( 69.91%) 0.8361* O 35 s( 30.18%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0002 0.5494 0.0011 0.3875 0.0051 -0.6358 0.0105 -0.3779 -0.0114 -0.0156 -0.0037 0.0068 -0.0150 -0.0101 32. (1.98491) BD ( 1) C 22 - C 24 ( 50.12%) 0.7080* C 22 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.04%) 0.0002 0.5298 0.0064 -0.2818 -0.0193 0.1560 -0.0208 -0.7838 0.0006 -0.0015 0.0106 -0.0067 0.0004 0.0156 ( 49.88%) 0.7063* C 24 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.04%) 0.0002 0.5254 0.0068 0.3142 -0.0207 -0.1364 -0.0208 0.7779 0.0099 -0.0012 0.0126 -0.0048 0.0032 0.0155 33. (1.98126) BD ( 1) C 22 - H 26 ( 61.64%) 0.7851* C 22 s( 22.68%)p 3.41( 77.29%)d 0.00( 0.03%) 0.0001 -0.4761 0.0075 -0.5743 0.0120 0.6652 0.0073 0.0168 -0.0122 0.0157 0.0010 0.0000 0.0024 0.0077 ( 38.36%) 0.6194* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0034 0.0202 -0.0240 0.0003 34. (1.97917) BD ( 1) C 22 - H 31 ( 61.67%) 0.7853* C 22 s( 22.41%)p 3.46( 77.56%)d 0.00( 0.03%) 0.0001 -0.4734 0.0038 0.6710 -0.0121 0.2536 0.0112 -0.5106 0.0039 -0.0060 0.0135 0.0051 -0.0086 0.0008 ( 38.33%) 0.6191* H 31 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0230 -0.0100 0.0182 35. (1.98221) BD ( 1) C 23 - C 24 ( 50.17%) 0.7083* C 23 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0003 0.5287 0.0070 -0.5886 -0.0161 -0.1984 -0.0110 0.5775 -0.0178 0.0058 -0.0167 -0.0039 0.0061 0.0063 ( 49.83%) 0.7059* C 24 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.05%) 0.0003 0.5245 0.0069 0.6054 -0.0136 0.1939 -0.0099 -0.5651 -0.0265 0.0071 -0.0165 -0.0057 0.0095 0.0031 36. (1.97293) BD ( 1) C 23 - H 28 ( 61.48%) 0.7841* C 23 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%) 0.0001 -0.4719 0.0083 -0.4449 0.0084 0.7256 -0.0043 0.2283 0.0168 0.0141 0.0042 -0.0056 0.0041 0.0077 ( 38.52%) 0.6206* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 0.0150 -0.0261 -0.0085 37. (1.97992) BD ( 1) C 23 - H 32 ( 61.49%) 0.7842* C 23 s( 22.70%)p 3.40( 77.27%)d 0.00( 0.03%) 0.0001 -0.4764 0.0049 0.3886 -0.0093 -0.3006 0.0147 0.7287 -0.0000 0.0053 -0.0112 0.0085 -0.0005 -0.0089 ( 38.51%) 0.6205* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0135 0.0102 -0.0260 38. (1.97745) BD ( 1) C 24 - H 33 ( 61.79%) 0.7861* C 24 s( 22.62%)p 3.42( 77.35%)d 0.00( 0.03%) 0.0001 -0.4756 0.0009 0.4351 0.0064 0.7147 -0.0174 0.2704 -0.0035 -0.0120 -0.0050 -0.0077 0.0062 0.0065 ( 38.21%) 0.6182* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0163 -0.0246 -0.0095 39. (1.97740) BD ( 1) C 24 - H 34 ( 61.45%) 0.7839* C 24 s( 22.15%)p 3.51( 77.82%)d 0.00( 0.04%) 0.0001 -0.4705 0.0105 0.5870 0.0170 -0.6571 0.0169 -0.0340 0.0091 0.0155 0.0007 -0.0021 0.0030 0.0099 ( 38.55%) 0.6209* H 34 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0037 -0.0218 0.0223 -0.0000 40. (1.98621) BD ( 1) C 37 - C 38 ( 48.17%) 0.6941* C 37 s( 40.67%)p 1.46( 59.28%)d 0.00( 0.05%) 0.0001 0.6366 -0.0379 0.1997 0.0254 0.6832 -0.0267 -0.2909 -0.0077 0.0078 0.0010 -0.0126 -0.0155 -0.0088 ( 51.83%) 0.7199* C 38 s( 25.64%)p 2.90( 74.30%)d 0.00( 0.06%) 0.0002 0.5063 0.0040 -0.2506 0.0191 -0.7599 -0.0123 0.3198 0.0001 0.0110 -0.0028 -0.0151 -0.0128 -0.0065 41. (1.99309) BD ( 1) C 37 - O 53 ( 29.86%) 0.5464* C 37 s( 26.85%)p 2.71( 72.82%)d 0.01( 0.33%) -0.0001 0.5180 0.0139 -0.5172 -0.0204 -0.0424 -0.0361 0.6752 0.0367 -0.0018 -0.0445 0.0024 0.0238 0.0267 ( 70.14%) 0.8375* O 53 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) -0.0001 0.5841 0.0026 0.4855 0.0050 0.0311 -0.0077 -0.6490 -0.0046 0.0065 -0.0203 -0.0094 0.0059 0.0115 42. (1.99422) BD ( 1) C 37 - O 54 ( 32.63%) 0.5712* C 37 s( 32.31%)p 2.09( 67.49%)d 0.01( 0.20%) -0.0002 0.5659 0.0535 0.2719 0.0073 -0.7229 -0.0587 -0.2732 -0.0149 -0.0226 -0.0037 0.0236 -0.0261 -0.0160 ( 67.37%) 0.8208* O 54 s( 44.68%)p 1.24( 55.23%)d 0.00( 0.09%) 0.0000 0.6682 0.0176 -0.2262 -0.0050 0.6404 0.0137 0.3013 0.0086 -0.0142 -0.0046 0.0182 -0.0156 -0.0076 43. (1.98813) BD ( 2) C 37 - O 54 ( 29.56%) 0.5437* C 37 s( 0.03%)p99.99( 99.39%)d22.59( 0.59%) 0.0001 0.0156 -0.0040 -0.7822 0.0348 -0.0493 -0.0102 -0.6147 0.0191 0.0515 0.0068 0.0413 -0.0228 0.0308 ( 70.44%) 0.8393* O 54 s( 0.03%)p99.99( 99.83%)d 4.58( 0.14%) -0.0000 0.0176 0.0001 -0.7972 -0.0038 -0.0166 -0.0032 -0.6020 -0.0051 -0.0260 -0.0043 -0.0201 0.0099 -0.0149 44. (1.97311) BD ( 1) C 38 - C 40 ( 51.34%) 0.7165* C 38 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0001 0.5309 0.0068 -0.6468 0.0160 0.4200 0.0158 -0.3495 -0.0165 -0.0096 0.0094 -0.0046 0.0088 -0.0085 ( 48.66%) 0.6976* C 40 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0004 0.5139 0.0084 0.6325 0.0230 -0.4382 0.0111 0.3774 -0.0114 -0.0143 0.0127 -0.0106 0.0052 -0.0049 45. (1.97545) BD ( 1) C 38 - H 43 ( 63.04%) 0.7940* C 38 s( 23.64%)p 3.23( 76.33%)d 0.00( 0.02%) -0.0002 0.4862 -0.0002 0.6312 0.0024 -0.1324 0.0079 -0.5891 0.0147 -0.0046 -0.0123 0.0047 0.0067 0.0009 ( 36.96%) 0.6079* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0240 0.0066 0.0202 46. (1.96563) BD ( 1) C 38 - H 47 ( 62.04%) 0.7877* C 38 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) -0.0002 0.4736 -0.0067 0.3459 0.0241 0.4769 0.0026 0.6539 -0.0145 0.0033 0.0086 0.0096 -0.0021 0.0112 ( 37.96%) 0.6161* H 47 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0019 -0.0157 -0.0179 -0.0212 47. (1.98734) BD ( 1) C 39 - C 41 ( 50.39%) 0.7099* C 39 s( 31.30%)p 2.19( 68.66%)d 0.00( 0.04%) 0.0002 0.5594 0.0008 -0.5824 -0.0170 0.2960 0.0089 -0.5088 0.0232 -0.0083 0.0152 -0.0078 0.0056 0.0029 ( 49.61%) 0.7043* C 41 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0002 0.5119 0.0120 0.6250 -0.0032 -0.3370 -0.0019 0.4823 0.0226 -0.0120 0.0158 -0.0076 0.0089 -0.0003 48. (1.98682) BD ( 1) C 39 - H 45 ( 60.03%) 0.7748* C 39 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) -0.0000 0.4997 -0.0170 0.6574 -0.0066 0.5499 -0.0023 0.1182 0.0309 0.0170 0.0029 0.0015 0.0053 -0.0080 ( 39.97%) 0.6322* H 45 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0043 -0.0227 -0.0207 -0.0068 49. (1.98247) BD ( 1) C 39 - H 48 ( 61.58%) 0.7847* C 39 s( 24.85%)p 3.02( 75.11%)d 0.00( 0.04%) 0.0001 -0.4985 -0.0035 0.3167 -0.0216 0.2389 0.0051 -0.7702 0.0118 -0.0056 0.0078 0.0096 -0.0010 -0.0136 ( 38.42%) 0.6198* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 -0.0126 -0.0087 0.0283 50. (1.98806) BD ( 1) C 39 - O 53 ( 29.99%) 0.5476* C 39 s( 18.81%)p 4.30( 80.88%)d 0.02( 0.31%) 0.0000 0.4329 0.0264 0.3559 0.0052 -0.7401 -0.0467 -0.3630 0.0170 -0.0329 -0.0178 0.0315 -0.0234 -0.0139 ( 70.01%) 0.8367* O 53 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0002 0.5498 0.0009 -0.3104 -0.0057 0.7160 -0.0090 0.2964 0.0131 -0.0085 -0.0023 0.0043 -0.0200 -0.0116 51. (1.98521) BD ( 1) C 40 - C 42 ( 50.67%) 0.7118* C 40 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) 0.0002 0.5336 0.0051 -0.7634 -0.0112 -0.2505 0.0118 0.2619 -0.0221 0.0092 -0.0100 -0.0049 0.0119 -0.0065 ( 49.33%) 0.7023* C 42 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.05%) 0.0002 0.5228 0.0082 0.7822 -0.0036 0.2547 0.0129 -0.2199 -0.0290 0.0101 -0.0075 -0.0028 0.0150 -0.0080 52. (1.98110) BD ( 1) C 40 - H 44 ( 61.38%) 0.7835* C 40 s( 22.59%)p 3.42( 77.37%)d 0.00( 0.03%) -0.0001 0.4753 -0.0063 0.1083 0.0007 0.8568 0.0003 0.1660 -0.0183 0.0047 0.0001 0.0060 -0.0141 -0.0077 ( 38.62%) 0.6214* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0034 -0.0035 -0.0307 -0.0041 53. (1.97885) BD ( 1) C 40 - H 49 ( 61.76%) 0.7859* C 40 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) 0.0001 -0.4736 0.0046 -0.0652 0.0009 0.1018 -0.0162 0.8721 -0.0056 0.0000 0.0022 -0.0045 0.0008 -0.0171 ( 38.24%) 0.6184* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0025 0.0022 -0.0025 -0.0309 54. (1.98184) BD ( 1) C 41 - C 42 ( 50.16%) 0.7082* C 41 s( 27.88%)p 2.59( 72.08%)d 0.00( 0.04%) 0.0003 0.5280 0.0062 0.1833 -0.0242 -0.0427 0.0055 -0.8275 -0.0070 -0.0026 -0.0100 0.0012 0.0021 0.0169 ( 49.84%) 0.7060* C 42 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.04%) 0.0003 0.5234 0.0064 -0.1373 -0.0309 0.0698 0.0046 0.8372 -0.0003 -0.0002 -0.0039 0.0031 0.0016 0.0205 55. (1.97249) BD ( 1) C 41 - H 46 ( 61.13%) 0.7819* C 41 s( 22.16%)p 3.51( 77.80%)d 0.00( 0.03%) -0.0001 0.4707 -0.0086 -0.1100 -0.0188 0.8434 -0.0067 0.2327 0.0024 -0.0007 0.0001 0.0100 -0.0143 -0.0056 ( 38.87%) 0.6235* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0060 -0.0297 -0.0072 56. (1.97715) BD ( 1) C 41 - H 50 ( 63.26%) 0.7954* C 41 s( 23.71%)p 3.22( 76.26%)d 0.00( 0.03%) 0.0001 -0.4869 0.0059 0.7500 -0.0037 0.4150 -0.0180 -0.1658 -0.0009 -0.0120 0.0050 0.0028 -0.0059 0.0081 ( 36.74%) 0.6061* H 50 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0053 -0.0279 -0.0182 0.0058 57. (1.97570) BD ( 1) C 42 - H 51 ( 61.90%) 0.7868* C 42 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) 0.0001 -0.4738 0.0007 0.5951 -0.0032 -0.4823 0.0185 0.4337 -0.0002 0.0110 -0.0100 0.0083 -0.0019 0.0026 ( 38.10%) 0.6172* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0219 0.0154 -0.0157 58. (1.97565) BD ( 1) C 42 - H 52 ( 62.34%) 0.7896* C 42 s( 22.71%)p 3.40( 77.25%)d 0.00( 0.03%) 0.0001 -0.4765 0.0113 0.1168 0.0223 0.8346 -0.0103 0.2480 0.0128 -0.0019 -0.0017 -0.0080 0.0145 0.0081 ( 37.66%) 0.6137* H 52 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0052 -0.0086 -0.0305 -0.0081 59. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 60. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 61. (1.99924) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 62. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 63. (1.99970) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 64. (1.99975) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 65. (1.99971) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 66. (1.99977) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0002 -0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99934) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 68. (1.99934) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 69. (1.99927) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 70. (1.99916) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 71. (1.99913) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 72. (1.99929) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 73. (1.99926) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 74. (1.99927) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 75. (1.99972) CR ( 1) O 35 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 76. (1.99976) CR ( 1) O 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0002 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 77. (1.99927) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 78. (1.99918) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0003 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 79. (1.99916) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 80. (1.99928) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 81. (1.99925) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0003 0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 82. (1.99926) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 83. (1.99971) CR ( 1) O 53 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 84. (1.99974) CR ( 1) O 54 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 85. (1.95554) LP ( 1) O 5 s( 36.45%)p 1.74( 63.51%)d 0.00( 0.04%) -0.0002 0.6037 0.0014 -0.3788 0.0009 -0.3162 0.0011 -0.6258 0.0027 -0.0053 -0.0150 -0.0109 -0.0000 -0.0089 86. (1.79371) LP ( 2) O 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0017 0.0024 0.4211 0.0026 -0.8862 0.0004 0.1912 -0.0010 -0.0039 0.0116 -0.0196 0.0107 0.0082 87. (1.96993) LP ( 1) O 6 s( 55.75%)p 0.79( 44.23%)d 0.00( 0.02%) -0.0004 0.7466 -0.0101 -0.5886 0.0011 -0.2881 -0.0003 0.1135 -0.0022 -0.0088 0.0036 0.0011 -0.0065 0.0045 88. (1.84782) LP ( 2) O 6 s( 0.01%)p99.99( 99.89%)d 8.88( 0.09%) -0.0001 0.0103 -0.0001 0.0690 -0.0008 0.2644 -0.0014 0.9614 -0.0099 0.0085 0.0256 0.0117 -0.0014 -0.0089 89. (1.95576) LP ( 1) O 7 s( 36.91%)p 1.71( 63.05%)d 0.00( 0.04%) -0.0002 0.6075 0.0015 0.0912 0.0005 0.6019 -0.0017 0.5098 -0.0024 -0.0012 -0.0036 -0.0183 0.0096 -0.0017 90. (1.80329) LP ( 2) O 7 s( 0.03%)p99.99( 99.91%)d 2.71( 0.07%) 0.0001 0.0157 -0.0027 -0.8554 0.0016 0.3957 0.0020 -0.3329 -0.0015 0.0152 0.0168 -0.0024 0.0063 0.0113 91. (1.97510) LP ( 1) O 8 s( 55.78%)p 0.79( 44.20%)d 0.00( 0.02%) -0.0005 0.7468 -0.0101 0.3699 -0.0022 0.5171 -0.0015 -0.1945 0.0027 -0.0103 0.0044 0.0046 0.0038 0.0037 92. (1.84072) LP ( 2) O 8 s( 0.02%)p99.99( 99.88%)d 4.46( 0.10%) -0.0001 0.0150 -0.0001 0.1032 -0.0017 -0.4322 0.0046 -0.8951 0.0097 0.0054 0.0163 0.0180 -0.0127 -0.0149 93. (1.95720) LP ( 1) O 35 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0002 0.5993 0.0016 -0.1083 -0.0010 0.6869 -0.0034 -0.3961 0.0010 0.0023 -0.0029 0.0151 0.0116 0.0031 94. (1.80389) LP ( 2) O 35 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0032 0.0033 0.8776 0.0013 0.3336 -0.0035 0.3433 -0.0005 -0.0166 0.0143 -0.0012 0.0067 0.0100 95. (1.97036) LP ( 1) O 36 s( 55.33%)p 0.81( 44.65%)d 0.00( 0.02%) -0.0005 0.7438 -0.0101 -0.3005 0.0009 0.5101 -0.0015 0.3098 -0.0027 0.0078 0.0055 -0.0069 0.0045 0.0012 96. (1.85374) LP ( 2) O 36 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0046 0.0014 -0.1267 0.0020 -0.5728 0.0078 0.8092 -0.0068 -0.0051 0.0127 -0.0108 -0.0150 -0.0192 97. (1.95559) LP ( 1) O 53 s( 35.57%)p 1.81( 64.39%)d 0.00( 0.04%) -0.0002 0.5964 0.0015 -0.2196 -0.0010 -0.6933 0.0027 0.3391 -0.0019 -0.0088 0.0029 0.0137 0.0107 0.0038 98. (1.79606) LP ( 2) O 53 s( 0.05%)p99.99( 99.88%)d 1.22( 0.06%) -0.0000 0.0229 0.0029 0.7867 -0.0014 0.0700 0.0024 0.6124 0.0005 0.0150 -0.0059 0.0103 0.0064 -0.0155 99. (1.96563) LP ( 1) O 54 s( 55.29%)p 0.81( 44.69%)d 0.00( 0.02%) -0.0004 0.7435 -0.0106 0.2177 -0.0027 -0.5804 0.0012 -0.2505 0.0011 0.0052 0.0040 -0.0069 0.0071 0.0029 100. (1.85629) LP ( 2) O 54 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0068 0.0011 0.5145 -0.0039 0.5015 -0.0048 -0.6948 0.0065 0.0084 0.0118 -0.0119 -0.0175 -0.0139 101. (0.02119) RY*( 1) C 1 s( 21.43%)p 3.66( 78.37%)d 0.01( 0.20%) -0.0000 -0.0599 0.4591 -0.0251 0.4457 -0.0459 0.7480 -0.0028 -0.1506 -0.0348 0.0053 0.0180 0.0121 0.0179 102. (0.01206) RY*( 2) C 1 s( 0.12%)p99.99( 51.50%)d99.99( 48.38%) 0.0000 0.0311 0.0159 -0.0174 0.1455 0.0182 -0.2253 0.0547 -0.6629 0.0656 0.3745 0.4316 -0.2173 -0.3251 103. (0.00665) RY*( 3) C 1 s( 0.06%)p36.36( 2.13%)d99.99( 97.81%) 0.0000 -0.0011 0.0242 0.0582 0.0726 -0.0294 -0.0348 0.0269 0.0991 -0.1443 0.4571 -0.3829 -0.7078 0.3175 104. (0.00404) RY*( 4) C 1 s( 6.04%)p 8.95( 54.08%)d 6.60( 39.88%) -0.0000 0.0176 0.2452 -0.0086 -0.4143 -0.0040 -0.0349 -0.0262 -0.6060 0.0002 -0.0874 -0.2296 0.1948 0.5481 105. (0.00370) RY*( 5) C 1 s( 24.89%)p 1.81( 45.10%)d 1.21( 30.01%) -0.0000 -0.0021 0.4989 -0.0342 -0.6198 -0.0203 0.1284 -0.0007 0.2209 0.3271 0.2341 0.0212 -0.1100 -0.3547 106. (0.00245) RY*( 6) C 1 s( 16.71%)p 2.06( 34.34%)d 2.93( 48.95%) -0.0000 0.0051 0.4087 -0.0063 0.3570 -0.0430 -0.4537 0.0136 -0.0898 0.1756 -0.2627 -0.5403 0.0087 -0.3125 107. (0.00088) RY*( 7) C 1 s( 27.14%)p 0.52( 14.15%)d 2.16( 58.71%) -0.0000 0.0140 0.5208 0.0216 0.0047 -0.0129 -0.3163 -0.0155 0.2014 -0.5143 -0.2270 0.4646 -0.1473 0.1832 108. (0.00039) RY*( 8) C 1 s( 3.66%)p 5.58( 20.43%)d20.74( 75.91%) -0.0000 0.0043 0.1913 -0.0122 0.2867 0.0040 -0.2453 -0.0136 0.2480 0.3481 0.5291 0.1441 0.4426 0.3761 109. (0.00010) RY*( 9) C 1 s( 0.16%)p 5.28( 0.83%)d99.99( 99.02%) 110. (0.00436) RY*( 1) C 2 s( 9.03%)p 8.45( 76.25%)d 1.63( 14.72%) -0.0000 -0.0146 0.3001 -0.0119 0.6122 -0.0372 0.5639 -0.0164 -0.2607 -0.1078 -0.1849 -0.2103 0.0209 0.2383 111. (0.00271) RY*( 2) C 2 s( 3.78%)p24.48( 92.42%)d 1.01( 3.81%) 0.0000 0.0181 0.1935 0.0261 0.1535 0.0005 -0.6301 -0.0113 -0.7091 0.0912 -0.1213 0.0097 0.1198 0.0241 112. (0.00224) RY*( 3) C 2 s( 7.82%)p 5.06( 39.60%)d 6.72( 52.58%) -0.0000 -0.0154 0.2793 0.0019 0.2112 -0.0285 -0.2633 0.0116 0.5302 0.5121 -0.2193 -0.1008 0.3822 0.2434 113. (0.00185) RY*( 4) C 2 s( 14.65%)p 3.48( 51.04%)d 2.34( 34.32%) -0.0000 0.0047 0.3827 -0.0024 -0.5828 -0.0122 0.3540 -0.0002 -0.2128 0.0623 -0.2015 0.0537 0.5123 -0.1827 114. (0.00119) RY*( 5) C 2 s( 6.71%)p 1.22( 8.16%)d12.69( 85.13%) 0.0000 -0.0059 0.2589 0.0167 0.2655 0.0047 0.1039 -0.0015 0.0080 0.1833 0.3336 0.8216 -0.0000 -0.1772 115. (0.00088) RY*( 6) C 2 s( 15.89%)p 0.67( 10.72%)d 4.62( 73.39%) 0.0000 0.0053 0.3986 0.0228 -0.3094 0.0128 -0.0938 0.0007 0.0448 -0.2753 0.2446 0.1078 -0.1823 0.7439 116. (0.00066) RY*( 7) C 2 s( 21.85%)p 0.11( 2.36%)d 3.47( 75.79%) -0.0000 -0.0073 0.4674 -0.0191 -0.1401 -0.0385 0.0375 0.0185 -0.0196 0.4263 0.1027 -0.3046 -0.6251 -0.2865 117. (0.00023) RY*( 8) C 2 s( 10.26%)p 1.14( 11.74%)d 7.60( 78.00%) -0.0000 -0.0038 0.3203 -0.0036 0.0529 -0.0035 -0.2010 -0.0178 0.2718 -0.5095 -0.6005 0.2050 -0.2176 -0.2653 118. (0.00017) RY*( 9) C 2 s( 9.99%)p 0.82( 8.18%)d 8.19( 81.83%) 0.0000 0.0019 0.3161 -0.0017 0.1676 0.0105 -0.1664 -0.0030 0.1608 -0.4018 0.5650 -0.3465 0.3244 -0.3352 119. (0.02002) RY*( 1) C 3 s( 21.82%)p 3.57( 77.99%)d 0.01( 0.19%) 0.0000 -0.0624 0.4629 0.0405 -0.7921 0.0312 -0.3870 0.0101 0.0046 -0.0091 -0.0141 -0.0179 -0.0248 0.0260 120. (0.01185) RY*( 2) C 3 s( 0.15%)p99.99( 52.92%)d99.99( 46.93%) 0.0000 0.0308 0.0243 0.0069 -0.0682 -0.0053 0.1304 -0.0585 0.7099 0.1485 0.5950 0.2392 -0.1018 -0.1601 121. (0.00697) RY*( 3) C 3 s( 0.09%)p23.37( 2.21%)d99.99( 97.69%) -0.0000 -0.0019 0.0307 0.0315 0.0456 -0.0632 -0.1220 0.0119 -0.0055 -0.5268 -0.0367 0.5885 0.5456 -0.2326 122. (0.00411) RY*( 4) C 3 s( 4.55%)p11.22( 51.07%)d 9.75( 44.38%) -0.0000 0.0177 0.2126 -0.0048 -0.1280 0.0161 0.5619 0.0215 0.4216 -0.1708 -0.5782 0.0863 -0.0537 0.2645 123. (0.00354) RY*( 5) C 3 s( 33.44%)p 1.11( 36.99%)d 0.88( 29.58%) -0.0000 -0.0002 0.5782 0.0298 0.0828 0.0308 0.4749 -0.0012 -0.3683 0.2856 0.1103 0.0854 0.0702 -0.4357 124. (0.00239) RY*( 6) C 3 s( 8.60%)p 4.93( 42.45%)d 5.69( 48.95%) -0.0000 0.0068 0.2932 0.0417 0.3431 -0.0019 -0.3561 0.0015 0.4221 0.1041 -0.2831 -0.4468 0.2993 -0.3307 125. (0.00092) RY*( 7) C 3 s( 27.59%)p 0.51( 13.99%)d 2.12( 58.42%) -0.0000 0.0135 0.5251 0.0044 0.3620 -0.0154 -0.0790 0.0282 -0.0400 -0.2689 0.3551 -0.0759 0.0281 0.6158 126. (0.00039) RY*( 8) C 3 s( 3.79%)p 5.84( 22.13%)d19.53( 74.08%) -0.0000 0.0062 0.1946 -0.0066 0.2993 0.0162 -0.3622 0.0066 0.0151 0.1050 -0.2740 0.5101 -0.6213 -0.0922 127. (0.00007) RY*( 9) C 3 s( 0.20%)p 5.90( 1.16%)d99.99( 98.64%) 128. (0.00436) RY*( 1) C 4 s( 6.76%)p11.66( 78.85%)d 2.13( 14.38%) -0.0000 -0.0146 0.2596 0.0284 -0.6860 0.0207 -0.5166 0.0218 0.2223 -0.1726 -0.2590 -0.0769 0.1375 0.1488 129. (0.00270) RY*( 2) C 4 s( 5.52%)p16.22( 89.61%)d 0.88( 4.86%) 0.0000 0.0181 0.2344 -0.0040 0.2724 -0.0170 0.1867 0.0191 0.8868 0.1070 -0.1307 -0.1098 -0.0596 0.0669 130. (0.00227) RY*( 3) C 4 s( 9.65%)p 3.68( 35.55%)d 5.68( 54.81%) -0.0000 -0.0161 0.3102 0.0326 0.3785 -0.0037 -0.3644 0.0015 -0.2800 0.4415 -0.5422 -0.0248 -0.2175 0.1059 131. (0.00171) RY*( 4) C 4 s( 9.27%)p 5.63( 52.21%)d 4.15( 38.52%) -0.0000 0.0048 0.3045 0.0095 -0.3823 0.0079 0.5797 0.0037 -0.1992 0.1036 -0.1330 -0.4794 -0.3560 -0.0163 132. (0.00113) RY*( 5) C 4 s( 7.67%)p 0.92( 7.07%)d11.12( 85.26%) 0.0000 -0.0050 0.2769 -0.0071 -0.1461 -0.0147 -0.2130 0.0072 0.0602 0.3493 0.6554 0.2494 -0.4720 0.1268 133. (0.00088) RY*( 6) C 4 s( 15.33%)p 0.69( 10.51%)d 4.84( 74.16%) 0.0000 0.0056 0.3915 -0.0169 0.0966 -0.0223 0.2791 0.0049 -0.1306 -0.4668 -0.1177 0.5127 -0.0471 0.4947 134. (0.00064) RY*( 7) C 4 s( 30.70%)p 0.11( 3.51%)d 2.14( 65.79%) -0.0000 -0.0072 0.5540 0.0423 -0.0390 0.0128 0.1571 -0.0071 -0.0831 0.2558 0.1072 0.2124 0.5877 -0.4364 135. (0.00022) RY*( 8) C 4 s( 3.83%)p 2.39( 9.14%)d22.75( 87.03%) -0.0000 -0.0040 0.1956 -0.0024 0.2468 0.0087 -0.1180 0.0155 -0.1274 -0.0439 0.3654 -0.5748 0.3829 0.5078 136. (0.00016) RY*( 9) C 4 s( 11.25%)p 1.25( 14.02%)d 6.64( 74.73%) 0.0000 0.0010 0.3354 -0.0127 0.2682 0.0042 -0.2582 0.0015 -0.0373 -0.5870 0.1225 -0.2246 -0.2921 -0.5019 137. (0.00304) RY*( 1) O 5 s( 8.19%)p10.58( 86.71%)d 0.62( 5.10%) -0.0000 -0.0102 0.2861 -0.0048 -0.4429 -0.0026 -0.1558 -0.0035 -0.8041 0.0305 -0.1963 -0.1003 0.0334 0.0189 138. (0.00237) RY*( 2) O 5 s( 7.02%)p12.96( 91.00%)d 0.28( 1.98%) 0.0000 0.0036 0.2649 0.0027 0.0023 0.0016 0.9497 0.0013 -0.0902 0.0987 -0.0009 0.0020 -0.0913 0.0414 139. (0.00130) RY*( 3) O 5 s( 69.16%)p 0.40( 27.48%)d 0.05( 3.36%) -0.0000 -0.0006 0.8316 -0.0038 0.4706 0.0041 -0.2111 0.0051 0.0935 0.0358 -0.0201 -0.0592 0.1211 -0.1174 140. (0.00070) RY*( 4) O 5 s( 8.21%)p 9.31( 76.47%)d 1.87( 15.32%) -0.0000 -0.0043 0.2865 -0.0013 -0.7262 -0.0039 -0.0294 0.0010 0.4864 0.1819 0.0984 -0.0027 0.0752 -0.3236 141. (0.00016) RY*( 5) O 5 s( 0.03%)p65.58( 2.06%)d99.99( 97.91%) 0.0000 0.0001 0.0177 0.0000 0.0313 0.0013 -0.1319 -0.0035 0.0466 0.5811 0.0824 -0.4108 -0.6414 0.2336 142. (0.00005) RY*( 6) O 5 s( 2.55%)p 5.02( 12.81%)d33.16( 84.64%) 143. (0.00004) RY*( 7) O 5 s( 4.80%)p 0.54( 2.60%)d19.28( 92.60%) 144. (0.00002) RY*( 8) O 5 s( 0.06%)p11.89( 0.67%)d99.99( 99.28%) 145. (0.00001) RY*( 9) O 5 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 146. (0.00196) RY*( 1) O 6 s( 1.09%)p89.93( 97.83%)d 0.99( 1.08%) 0.0000 0.0030 0.1043 -0.0002 0.0690 0.0010 0.1885 0.0068 0.9685 0.0154 0.0926 0.0427 -0.0124 -0.0050 147. (0.00066) RY*( 2) O 6 s( 6.66%)p13.75( 91.56%)d 0.27( 1.78%) -0.0000 -0.0004 0.2581 -0.0062 0.5027 0.0064 -0.8086 -0.0005 0.0950 -0.0851 -0.0369 0.0911 0.0298 -0.0047 148. (0.00046) RY*( 3) O 6 s( 86.54%)p 0.15( 12.59%)d 0.01( 0.87%) 0.0000 -0.0063 0.9303 -0.0158 0.0538 -0.0114 0.3102 0.0045 -0.1625 -0.0180 -0.0074 -0.0164 -0.0273 0.0852 149. (0.00017) RY*( 4) O 6 s( 4.29%)p21.57( 92.65%)d 0.71( 3.05%) -0.0000 0.0127 0.2069 0.0066 -0.8537 0.0125 -0.4285 -0.0044 0.1175 -0.1346 0.0316 0.0882 0.0015 0.0603 150. (0.00004) RY*( 5) O 6 s( 1.03%)p 1.00( 1.04%)d94.64( 97.93%) 151. (0.00001) RY*( 6) O 6 s( 0.20%)p 5.72( 1.12%)d99.99( 98.68%) 152. (0.00001) RY*( 7) O 6 s( 0.01%)p 1.00( 1.31%)d75.06( 98.68%) 153. (0.00001) RY*( 8) O 6 s( 0.12%)p 5.26( 0.62%)d99.99( 99.26%) 154. (0.00001) RY*( 9) O 6 s( 0.05%)p34.69( 1.63%)d99.99( 98.32%) 155. (0.00293) RY*( 1) O 7 s( 8.87%)p 9.65( 85.62%)d 0.62( 5.51%) -0.0000 -0.0103 0.2977 0.0012 -0.0777 0.0059 0.6903 0.0018 0.6113 0.0526 -0.1421 -0.1491 0.0821 0.0559 156. (0.00249) RY*( 2) O 7 s( 9.36%)p 9.49( 88.85%)d 0.19( 1.78%) 0.0000 0.0031 0.3060 -0.0012 -0.9018 -0.0021 0.0057 -0.0010 -0.2743 0.0848 -0.0194 0.0723 0.0706 0.0071 157. (0.00129) RY*( 3) O 7 s( 70.59%)p 0.36( 25.58%)d 0.05( 3.83%) -0.0000 -0.0008 0.8402 -0.0008 0.2409 0.0016 -0.4341 -0.0075 0.0961 0.0513 -0.0129 -0.1228 -0.0825 -0.1166 158. (0.00067) RY*( 4) O 7 s( 4.39%)p18.51( 81.18%)d 3.29( 14.44%) -0.0000 -0.0046 0.2094 0.0040 0.2782 0.0009 0.5467 0.0008 -0.6599 0.2119 0.1019 -0.0734 -0.0841 -0.2768 159. (0.00016) RY*( 5) O 7 s( 0.07%)p26.31( 1.85%)d99.99( 98.08%) 0.0000 0.0006 0.0265 -0.0023 0.1252 0.0005 -0.0442 0.0032 0.0285 0.2589 -0.2924 0.5430 0.6790 -0.2691 160. (0.00006) RY*( 6) O 7 s( 1.79%)p 6.92( 12.38%)d47.96( 85.83%) 161. (0.00004) RY*( 7) O 7 s( 4.95%)p 0.67( 3.32%)d18.52( 91.72%) 162. (0.00001) RY*( 8) O 7 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 163. (0.00002) RY*( 9) O 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.03%) 164. (0.00193) RY*( 1) O 8 s( 1.03%)p94.76( 97.96%)d 0.97( 1.01%) 0.0000 0.0031 0.1016 0.0014 0.1824 -0.0027 -0.4544 -0.0071 -0.8601 0.0025 0.0536 0.0717 -0.0363 -0.0268 165. (0.00067) RY*( 2) O 8 s( 0.78%)p99.99( 97.63%)d 2.04( 1.59%) -0.0000 -0.0003 0.0883 -0.0081 0.7805 0.0057 -0.4461 -0.0039 0.4099 -0.0198 0.0634 -0.0566 -0.0399 0.0820 166. (0.00042) RY*( 3) O 8 s( 95.85%)p 0.04( 3.46%)d 0.01( 0.68%) 0.0000 -0.0055 0.9790 0.0113 -0.1643 0.0143 -0.0107 -0.0060 0.0846 -0.0326 -0.0256 0.0275 0.0112 0.0652 167. (0.00014) RY*( 4) O 8 s( 1.22%)p76.73( 93.59%)d 4.26( 5.19%) -0.0000 0.0165 0.1092 -0.0090 0.5460 -0.0119 0.7556 0.0067 -0.2580 -0.1063 0.0752 0.1485 0.0178 0.1123 168. (0.00004) RY*( 5) O 8 s( 0.97%)p 4.67( 4.52%)d97.63( 94.52%) 169. (0.00000) RY*( 6) O 8 s( 0.02%)p60.12( 1.08%)d99.99( 98.90%) 170. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 171. (0.00000) RY*( 8) O 8 s( 0.01%)p 1.00( 0.48%)d99.99( 99.52%) 172. (0.00001) RY*( 9) O 8 s( 0.12%)p 8.44( 1.01%)d99.99( 98.87%) 173. (0.00433) RY*( 1) C 9 s( 3.26%)p28.45( 92.70%)d 1.24( 4.04%) -0.0000 0.0100 0.1802 -0.0019 0.0906 0.0160 0.8669 0.0060 0.4086 0.0244 -0.0400 0.1871 0.0221 0.0524 174. (0.00289) RY*( 2) C 9 s( 1.71%)p54.89( 94.05%)d 2.48( 4.24%) 0.0000 0.0023 0.1309 -0.0108 -0.9578 0.0045 -0.0249 -0.0079 0.1492 0.0778 -0.1710 0.0801 0.0243 -0.0113 175. (0.00067) RY*( 3) C 9 s( 27.37%)p 2.37( 64.97%)d 0.28( 7.66%) 0.0000 0.0100 0.5231 0.0046 0.1635 0.0016 -0.3887 -0.0305 0.6862 -0.0444 0.0193 -0.2456 0.0467 -0.1086 176. (0.00015) RY*( 4) C 9 s( 44.75%)p 0.70( 31.47%)d 0.53( 23.79%) -0.0000 -0.0108 0.6688 -0.0066 0.0387 -0.0048 0.1467 0.0076 -0.5400 0.1745 -0.1287 -0.1346 0.2004 -0.3641 177. (0.00011) RY*( 5) C 9 s( 1.40%)p 6.68( 9.36%)d63.76( 89.24%) -0.0000 0.0004 0.1183 -0.0030 0.1515 0.0084 -0.2606 0.0037 0.0508 0.3260 -0.1188 0.8724 -0.0437 -0.0953 178. (0.00007) RY*( 6) C 9 s( 16.85%)p 0.23( 3.86%)d 4.71( 79.29%) 179. (0.00001) RY*( 7) C 9 s( 1.51%)p 0.49( 0.73%)d64.72( 97.76%) 180. (0.00002) RY*( 8) C 9 s( 3.14%)p 0.84( 2.63%)d29.97( 94.23%) 181. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.62%) 182. (0.00266) RY*( 1) H 10 s( 99.36%)p 0.01( 0.64%) 0.0050 0.9968 -0.0367 0.0672 -0.0230 183. (0.00019) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 0.0026 0.0173 -0.7185 -0.6869 -0.1075 184. (0.00013) RY*( 3) H 10 s( 0.03%)p99.99( 99.97%) -0.0090 0.0153 0.4120 -0.2957 -0.8617 185. (0.00004) RY*( 4) H 10 s( 0.68%)p99.99( 99.32%) 186. (0.00167) RY*( 1) H 11 s( 97.77%)p 0.02( 2.23%) 0.0045 0.9888 0.0872 0.1199 0.0195 187. (0.00021) RY*( 2) H 11 s( 0.63%)p99.99( 99.37%) -0.0000 0.0794 0.3699 -0.8743 -0.3039 188. (0.00015) RY*( 3) H 11 s( 0.18%)p99.99( 99.82%) -0.0038 0.0426 -0.4507 0.1203 -0.8835 189. (0.00004) RY*( 4) H 11 s( 1.52%)p64.70( 98.48%) 190. (0.00158) RY*( 1) H 12 s( 98.08%)p 0.02( 1.92%) 0.0050 0.9903 0.0137 -0.0810 -0.1118 191. (0.00020) RY*( 2) H 12 s( 0.05%)p99.99( 99.95%) 0.0026 0.0221 -0.9924 0.1203 -0.0130 192. (0.00014) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 0.0086 0.0114 -0.1004 -0.7612 0.6406 193. (0.00003) RY*( 4) H 12 s( 1.95%)p50.33( 98.05%) 194. (0.00447) RY*( 1) C 13 s( 2.92%)p32.11( 93.62%)d 1.19( 3.47%) -0.0000 0.0107 0.1704 -0.0128 -0.6782 -0.0015 -0.3307 -0.0113 -0.6054 0.0674 0.0706 0.0370 -0.0719 0.1365 195. (0.00296) RY*( 2) C 13 s( 1.88%)p50.02( 93.88%)d 2.26( 4.24%) 0.0000 0.0043 0.1369 -0.0080 0.1086 0.0128 0.8246 0.0007 -0.4968 0.1473 0.0029 -0.0853 0.0085 0.1156 196. (0.00065) RY*( 3) C 13 s( 26.86%)p 2.45( 65.84%)d 0.27( 7.30%) 0.0000 0.0089 0.5182 -0.0131 0.5985 0.0065 -0.3729 0.0283 -0.4001 -0.0948 -0.1109 -0.1072 0.0410 -0.1962 197. (0.00018) RY*( 4) C 13 s( 52.52%)p 0.60( 31.75%)d 0.30( 15.73%) 0.0000 -0.0109 0.7246 0.0055 -0.3149 0.0040 0.1517 -0.0062 0.4419 0.2109 -0.0223 -0.2597 -0.0701 -0.2000 198. (0.00012) RY*( 5) C 13 s( 0.92%)p10.44( 9.63%)d96.93( 89.44%) -0.0000 0.0002 0.0961 -0.0076 0.2572 0.0005 -0.1523 -0.0061 0.0830 0.5998 0.5240 0.1616 -0.1934 0.4433 199. (0.00007) RY*( 6) C 13 s( 11.95%)p 0.22( 2.62%)d 7.15( 85.43%) 200. (0.00002) RY*( 7) C 13 s( 0.14%)p 2.36( 0.34%)d99.99( 99.52%) 201. (0.00001) RY*( 8) C 13 s( 0.01%)p40.86( 0.55%)d99.99( 99.44%) 202. (0.00002) RY*( 9) C 13 s( 2.79%)p 0.68( 1.90%)d34.16( 95.31%) 203. (0.00384) RY*( 1) H 14 s( 99.42%)p 0.01( 0.58%) 0.0060 0.9971 -0.0625 0.0398 -0.0180 204. (0.00019) RY*( 2) H 14 s( 0.01%)p 1.00( 99.99%) 0.0042 0.0072 0.6188 0.7854 -0.0103 205. (0.00013) RY*( 3) H 14 s( 0.10%)p99.99( 99.90%) -0.0127 0.0287 0.1194 -0.0813 0.9890 206. (0.00005) RY*( 4) H 14 s( 0.58%)p99.99( 99.42%) 207. (0.00160) RY*( 1) H 15 s( 97.59%)p 0.02( 2.41%) 0.0046 0.9879 -0.1186 -0.0979 -0.0203 208. (0.00021) RY*( 2) H 15 s( 0.66%)p99.99( 99.34%) 0.0003 0.0815 0.6862 -0.1550 0.7060 209. (0.00015) RY*( 3) H 15 s( 0.13%)p99.99( 99.87%) -0.0036 0.0352 -0.4044 0.7305 0.5492 210. (0.00004) RY*( 4) H 15 s( 1.72%)p57.29( 98.28%) 211. (0.00157) RY*( 1) H 16 s( 98.13%)p 0.02( 1.87%) 0.0049 0.9906 0.0328 0.0371 0.1275 212. (0.00019) RY*( 2) H 16 s( 0.04%)p99.99( 99.96%) 0.0030 0.0192 -0.0196 0.9121 -0.4089 213. (0.00014) RY*( 3) H 16 s( 0.02%)p99.99( 99.98%) 0.0085 0.0131 0.9431 -0.1190 -0.3100 214. (0.00004) RY*( 4) H 16 s( 1.90%)p51.52( 98.10%) 215. (0.00292) RY*( 1) H 17 s( 99.53%)p 0.00( 0.47%) 0.0065 0.9976 0.0128 -0.0051 0.0674 216. (0.00020) RY*( 2) H 17 s( 0.17%)p99.99( 99.83%) 0.0061 0.0405 -0.3506 -0.7273 -0.5886 217. (0.00010) RY*( 3) H 17 s( 0.30%)p99.99( 99.70%) 218. (0.00003) RY*( 4) H 17 s( 0.11%)p99.99( 99.89%) 219. (0.00305) RY*( 1) H 18 s( 99.52%)p 0.00( 0.48%) 0.0067 0.9976 0.0220 -0.0353 -0.0551 220. (0.00020) RY*( 2) H 18 s( 0.22%)p99.99( 99.78%) 0.0063 0.0462 0.4812 0.5716 0.6629 221. (0.00009) RY*( 3) H 18 s( 0.27%)p99.99( 99.73%) 222. (0.00003) RY*( 4) H 18 s( 0.10%)p99.99( 99.90%) 223. (0.02102) RY*( 1) C 19 s( 20.27%)p 3.91( 79.27%)d 0.02( 0.46%) -0.0000 -0.0668 0.4452 0.0251 -0.3422 -0.0455 0.8018 -0.0027 0.1731 0.0067 -0.0241 0.0011 0.0484 0.0405 224. (0.01298) RY*( 2) C 19 s( 0.07%)p99.99( 61.28%)d99.99( 38.66%) -0.0000 -0.0132 0.0219 -0.0162 0.2074 -0.0251 0.1859 0.0628 -0.7283 0.0326 -0.2938 0.2698 0.2828 0.3826 225. (0.00644) RY*( 3) C 19 s( 0.03%)p99.99( 3.72%)d99.99( 96.25%) -0.0000 -0.0006 0.0172 -0.0669 -0.1659 -0.0265 -0.0563 -0.0229 -0.0284 0.2825 0.4685 0.4088 -0.5100 0.4857 226. (0.00372) RY*( 4) C 19 s( 0.24%)p99.99( 38.14%)d99.99( 61.62%) -0.0000 -0.0082 0.0482 0.0143 0.3796 -0.0006 0.2806 -0.0151 -0.3976 -0.2917 0.4258 -0.0170 -0.3614 -0.4679 227. (0.00334) RY*( 5) C 19 s( 11.62%)p 5.71( 66.36%)d 1.89( 22.02%) -0.0000 0.0105 0.3408 -0.0169 -0.6099 -0.0408 -0.3366 -0.0189 -0.4196 0.0871 -0.1663 0.0696 -0.1510 -0.3966 228. (0.00245) RY*( 6) C 19 s( 26.00%)p 0.82( 21.39%)d 2.02( 52.61%) -0.0000 0.0056 0.5099 0.0280 0.2743 -0.0389 -0.2341 -0.0157 0.2852 -0.3442 -0.0670 0.6202 0.1184 -0.0668 229. (0.00113) RY*( 7) C 19 s( 40.29%)p 0.32( 12.78%)d 1.16( 46.93%) 0.0000 0.0141 0.6346 -0.0033 0.2553 -0.0148 -0.2351 0.0278 -0.0799 0.0773 0.1220 -0.5879 -0.0454 0.3174 230. (0.00042) RY*( 8) C 19 s( 0.77%)p22.79( 17.48%)d99.99( 81.75%) -0.0000 -0.0046 0.0875 -0.0171 0.3867 -0.0050 0.1067 -0.0046 0.1164 0.6297 -0.4636 0.0890 -0.3740 -0.2413 231. (0.00006) RY*( 9) C 19 s( 0.85%)p 0.72( 0.61%)d99.99( 98.54%) 232. (0.00332) RY*( 1) C 20 s( 0.74%)p99.99( 93.98%)d 7.12( 5.28%) 0.0000 -0.0094 0.0856 -0.0146 -0.7045 -0.0051 0.4998 0.0187 0.4393 0.1213 0.0418 -0.0854 0.1133 -0.1275 233. (0.00259) RY*( 2) C 20 s( 6.81%)p12.47( 84.92%)d 1.21( 8.27%) -0.0000 0.0238 0.2599 0.0110 -0.1042 -0.0125 0.5287 -0.0130 -0.7472 -0.0663 0.0962 0.1502 0.0929 0.1946 234. (0.00100) RY*( 3) C 20 s( 19.72%)p 2.40( 47.26%)d 1.67( 33.02%) -0.0000 -0.0118 0.4439 0.0065 0.4576 -0.0120 0.4215 0.0065 0.2922 -0.1247 -0.1385 0.1564 -0.4589 -0.2457 235. (0.00057) RY*( 4) C 20 s( 51.50%)p 0.62( 32.13%)d 0.32( 16.37%) -0.0000 0.0028 0.7176 0.0057 -0.2654 0.0145 -0.4761 0.0057 -0.1546 0.2903 -0.1445 0.0187 -0.0062 -0.2412 236. (0.00030) RY*( 5) C 20 s( 0.58%)p26.27( 15.33%)d99.99( 84.08%) -0.0000 0.0007 0.0764 -0.0002 -0.3151 0.0057 -0.2283 0.0012 0.0438 -0.8425 0.0724 0.3437 -0.0810 -0.0318 237. (0.00012) RY*( 6) C 20 s( 2.75%)p 1.20( 3.30%)d34.23( 93.95%) 0.0000 0.0022 0.1657 -0.0111 0.1559 -0.0168 0.0854 -0.0056 -0.0309 -0.4012 -0.3386 -0.6538 0.4550 -0.1716 238. (0.00007) RY*( 7) C 20 s( 0.36%)p25.28( 9.08%)d99.99( 90.56%) 239. (0.00004) RY*( 8) C 20 s( 6.19%)p 0.81( 5.03%)d14.35( 88.78%) 240. (0.00004) RY*( 9) C 20 s( 11.44%)p 0.79( 9.03%)d 6.95( 79.53%) 241. (0.00406) RY*( 1) C 21 s( 5.00%)p17.29( 86.40%)d 1.72( 8.60%) -0.0000 0.0273 0.2219 -0.0127 -0.2068 -0.0232 -0.3015 0.0381 0.8533 0.1274 -0.2146 -0.1060 0.1006 0.0487 242. (0.00388) RY*( 2) C 21 s( 1.73%)p49.29( 85.09%)d 7.64( 13.19%) -0.0000 -0.0205 0.1298 0.0049 -0.0883 -0.0404 0.8966 -0.0168 0.1930 -0.0394 -0.1116 -0.0177 0.3208 0.1212 243. (0.00192) RY*( 3) C 21 s( 20.17%)p 0.77( 15.53%)d 3.19( 64.30%) 0.0000 -0.0124 0.4490 0.0206 0.3549 -0.0203 0.1268 -0.0074 0.1113 0.2191 0.0855 0.4916 -0.5254 0.2644 244. (0.00156) RY*( 4) C 21 s( 11.74%)p 6.42( 75.39%)d 1.10( 12.87%) 0.0000 0.0073 0.3426 0.0170 -0.8194 -0.0014 -0.0353 0.0068 -0.2844 0.2639 0.1833 0.0948 -0.0388 0.1223 245. (0.00093) RY*( 5) C 21 s( 6.75%)p 0.85( 5.77%)d12.95( 87.48%) -0.0000 -0.0047 0.2598 0.0126 -0.1155 -0.0219 0.1863 -0.0088 0.0943 -0.2617 0.0619 -0.2190 -0.4632 -0.7348 246. (0.00037) RY*( 6) C 21 s( 0.01%)p99.99( 6.91%)d99.99( 93.07%) -0.0000 -0.0055 0.0097 0.0215 -0.2075 -0.0379 -0.0667 -0.0198 -0.1391 -0.4847 -0.7453 0.3357 -0.1348 0.0978 247. (0.00026) RY*( 7) C 21 s( 28.14%)p 0.18( 5.19%)d 2.37( 66.67%) 0.0000 -0.0006 0.5304 0.0041 0.1262 -0.0047 -0.1850 -0.0114 -0.0401 -0.6281 0.3567 -0.0123 0.3481 0.1540 248. (0.00009) RY*( 8) C 21 s( 26.13%)p 0.73( 19.18%)d 2.09( 54.70%) 249. (0.00002) RY*( 9) C 21 s( 0.38%)p 2.48( 0.93%)d99.99( 98.70%) 250. (0.00510) RY*( 1) C 22 s( 1.62%)p57.54( 93.35%)d 3.10( 5.02%) -0.0000 0.0095 0.1270 0.0202 0.8378 -0.0023 -0.1917 -0.0165 -0.4407 0.1633 -0.0861 -0.0575 0.1090 0.0312 251. (0.00238) RY*( 2) C 22 s( 1.14%)p71.46( 81.63%)d15.08( 17.23%) -0.0000 0.0260 0.1037 0.0052 -0.1515 0.0121 0.6686 0.0006 -0.5884 -0.1134 -0.2011 -0.2160 -0.2214 -0.1527 252. (0.00114) RY*( 3) C 22 s( 6.98%)p 9.72( 67.86%)d 3.60( 25.16%) 0.0000 -0.0057 0.2642 0.0078 -0.4417 -0.0055 -0.4207 0.0152 -0.5534 0.2469 0.0504 0.4134 -0.0370 0.1260 253. (0.00065) RY*( 4) C 22 s( 29.44%)p 0.56( 16.56%)d 1.83( 53.99%) 0.0000 0.0016 0.5426 -0.0052 0.1653 -0.0123 0.2582 -0.0007 0.2674 -0.1271 -0.1799 0.3612 -0.2807 0.5311 254. (0.00041) RY*( 5) C 22 s( 35.14%)p 0.11( 3.90%)d 1.73( 60.95%) 0.0000 0.0018 0.5928 -0.0069 0.0250 -0.0110 0.1813 0.0030 0.0732 0.0188 0.6347 -0.0264 0.2920 -0.3470 255. (0.00014) RY*( 6) C 22 s( 2.32%)p 4.74( 11.01%)d37.31( 86.67%) -0.0000 -0.0040 0.1524 0.0109 -0.1314 0.0136 -0.2514 0.0229 -0.1696 -0.5795 0.0870 -0.5034 0.2470 0.4571 256. (0.00002) RY*( 7) C 22 s( 3.87%)p 1.10( 4.26%)d23.75( 91.87%) 257. (0.00002) RY*( 8) C 22 s( 0.66%)p14.97( 9.83%)d99.99( 89.52%) 258. (0.00002) RY*( 9) C 22 s( 18.90%)p 0.62( 11.67%)d 3.67( 69.43%) 259. (0.00443) RY*( 1) C 23 s( 0.74%)p99.99( 91.83%)d10.03( 7.43%) -0.0000 0.0102 0.0855 0.0125 0.5160 -0.0181 -0.6173 0.0167 0.5198 0.0448 0.1757 -0.0864 -0.0010 0.1843 260. (0.00205) RY*( 2) C 23 s( 3.63%)p22.50( 81.75%)d 4.02( 14.62%) -0.0000 0.0220 0.1894 -0.0042 -0.0106 0.0001 0.5985 0.0048 0.6776 -0.2185 -0.0974 0.0858 -0.1833 0.2191 261. (0.00115) RY*( 3) C 23 s( 19.67%)p 2.75( 54.15%)d 1.33( 26.17%) 0.0000 -0.0057 0.4435 -0.0100 0.6198 -0.0146 0.2874 -0.0104 -0.2727 0.2885 -0.2709 -0.2569 -0.1379 -0.1419 262. (0.00088) RY*( 4) C 23 s( 23.05%)p 1.79( 41.38%)d 1.54( 35.57%) 0.0000 0.0015 0.4801 0.0090 -0.5618 -0.0015 -0.2221 -0.0145 0.2202 0.4688 -0.0424 -0.2068 -0.2383 -0.1860 263. (0.00029) RY*( 5) C 23 s( 33.60%)p 0.00( 0.08%)d 1.97( 66.33%) 0.0000 -0.0017 0.5796 -0.0034 -0.0126 -0.0031 -0.0205 -0.0072 0.0101 -0.2115 0.1133 0.3468 0.6611 -0.2200 264. (0.00012) RY*( 6) C 23 s( 0.60%)p 5.08( 3.05%)d99.99( 96.35%) -0.0000 -0.0005 0.0775 -0.0218 0.1356 -0.0100 0.0735 0.0065 -0.0778 0.0204 0.6181 0.4567 -0.5117 -0.3328 265. (0.00008) RY*( 7) C 23 s( 9.18%)p 1.72( 15.75%)d 8.18( 75.07%) 266. (0.00002) RY*( 8) C 23 s( 2.10%)p 1.09( 2.30%)d45.60( 95.61%) 267. (0.00002) RY*( 9) C 23 s( 7.48%)p 1.31( 9.82%)d11.05( 82.69%) 268. (0.00444) RY*( 1) C 24 s( 3.45%)p26.22( 90.37%)d 1.79( 6.18%) -0.0000 0.0227 0.1843 0.0088 0.2107 0.0313 0.8819 0.0106 0.2836 0.2387 0.0619 0.0182 0.0036 -0.0258 269. (0.00175) RY*( 2) C 24 s( 3.72%)p16.13( 59.97%)d 9.76( 36.31%) 0.0000 -0.0215 0.1916 -0.0134 -0.7288 0.0001 0.1883 -0.0005 -0.1814 0.1371 -0.1942 -0.1705 -0.1830 0.4940 270. (0.00098) RY*( 3) C 24 s( 1.74%)p44.92( 78.19%)d11.53( 20.07%) -0.0000 0.0006 0.1319 -0.0004 -0.1486 0.0049 -0.2510 -0.0160 0.8346 0.0551 -0.3836 0.1998 0.0802 0.0643 271. (0.00057) RY*( 4) C 24 s( 44.32%)p 0.34( 14.86%)d 0.92( 40.82%) 0.0000 0.0061 0.6657 -0.0157 0.3473 -0.0029 -0.1658 -0.0035 0.0146 -0.1426 -0.0971 -0.6053 -0.0569 0.0939 272. (0.00031) RY*( 5) C 24 s( 11.10%)p 1.71( 18.99%)d 6.30( 69.91%) 0.0000 0.0032 0.3332 -0.0092 0.2457 -0.0044 0.0580 0.0142 -0.3548 -0.1825 -0.4044 0.6108 0.2362 0.2707 273. (0.00017) RY*( 6) C 24 s( 3.56%)p 1.50( 5.35%)d25.60( 91.09%) -0.0000 0.0007 0.1886 0.0055 -0.0416 0.0055 -0.0308 -0.0262 0.2238 -0.4182 0.7061 0.2550 -0.1097 0.4004 274. (0.00005) RY*( 7) C 24 s( 3.60%)p 3.45( 12.41%)d23.35( 83.99%) 275. (0.00002) RY*( 8) C 24 s( 1.94%)p 1.45( 2.80%)d49.19( 95.26%) 276. (0.00002) RY*( 9) C 24 s( 26.69%)p 0.64( 17.10%)d 2.11( 56.21%) 277. (0.00236) RY*( 1) H 25 s( 99.57%)p 0.00( 0.43%) 0.0041 0.9979 -0.0057 0.0127 0.0639 278. (0.00019) RY*( 2) H 25 s( 0.01%)p 1.00( 99.99%) -0.0054 0.0063 0.4744 -0.8723 0.1181 279. (0.00011) RY*( 3) H 25 s( 0.01%)p 1.00( 99.99%) 0.0076 -0.0007 -0.8796 -0.4749 0.0263 280. (0.00004) RY*( 4) H 25 s( 0.52%)p99.99( 99.48%) 281. (0.00238) RY*( 1) H 26 s( 99.43%)p 0.01( 0.57%) 0.0054 0.9971 0.0419 -0.0526 -0.0348 282. (0.00017) RY*( 2) H 26 s( 0.10%)p99.99( 99.90%) -0.0065 0.0313 -0.7722 -0.3653 0.5188 283. (0.00014) RY*( 3) H 26 s( 0.08%)p99.99( 99.92%) 0.0017 0.0278 0.4281 0.3049 0.8503 284. (0.00004) RY*( 4) H 26 s( 0.49%)p99.99( 99.51%) 285. (0.00552) RY*( 1) H 27 s( 99.79%)p 0.00( 0.21%) 0.0063 0.9989 -0.0071 -0.0396 0.0212 286. (0.00021) RY*( 2) H 27 s( 0.17%)p99.99( 99.83%) -0.0064 0.0403 0.4940 0.5778 -0.6484 287. (0.00014) RY*( 3) H 27 s( 0.05%)p99.99( 99.95%) 0.0214 0.0039 0.5037 0.4176 0.7559 288. (0.00005) RY*( 4) H 27 s( 0.11%)p99.99( 99.89%) 289. (0.00217) RY*( 1) H 28 s( 99.22%)p 0.01( 0.78%) 0.0054 0.9961 0.0490 -0.0669 -0.0300 290. (0.00018) RY*( 2) H 28 s( 0.02%)p99.99( 99.98%) -0.0058 0.0124 -0.4245 0.2624 -0.8664 291. (0.00015) RY*( 3) H 28 s( 0.00%)p 1.00(100.00%) 0.0021 0.0047 -0.7798 -0.5922 0.2028 292. (0.00004) RY*( 4) H 28 s( 0.85%)p99.99( 99.15%) 293. (0.00272) RY*( 1) H 29 s( 99.60%)p 0.00( 0.40%) 0.0053 0.9980 0.0589 -0.0158 -0.0175 294. (0.00021) RY*( 2) H 29 s( 0.19%)p99.99( 99.81%) -0.0105 0.0422 -0.4048 0.1536 0.9004 295. (0.00018) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) -0.0025 0.0054 0.1418 0.9844 -0.1045 296. (0.00007) RY*( 4) H 29 s( 0.33%)p99.99( 99.67%) 297. (0.00161) RY*( 1) H 30 s( 99.54%)p 0.00( 0.46%) 0.0035 0.9977 0.0384 0.0554 0.0092 298. (0.00020) RY*( 2) H 30 s( 0.03%)p99.99( 99.97%) 0.0069 0.0162 -0.6925 0.2963 -0.6575 299. (0.00011) RY*( 3) H 30 s( 0.44%)p99.99( 99.56%) -0.0153 0.0649 -0.2887 -0.9473 -0.1214 300. (0.00003) RY*( 4) H 30 s( 0.09%)p99.99( 99.91%) 301. (0.00193) RY*( 1) H 31 s( 98.99%)p 0.01( 1.01%) 0.0050 0.9949 -0.0894 -0.0429 0.0150 302. (0.00020) RY*( 2) H 31 s( 0.04%)p99.99( 99.96%) -0.0039 0.0191 0.6083 -0.7844 0.1192 303. (0.00014) RY*( 3) H 31 s( 0.15%)p99.99( 99.85%) 0.0026 0.0386 0.3701 0.4142 0.8306 304. (0.00004) RY*( 4) H 31 s( 0.91%)p99.99( 99.09%) 305. (0.00251) RY*( 1) H 32 s( 99.40%)p 0.01( 0.60%) 0.0054 0.9970 -0.0343 -0.0129 -0.0681 306. (0.00019) RY*( 2) H 32 s( 0.04%)p99.99( 99.96%) 0.0069 0.0188 -0.3008 0.9192 0.2535 307. (0.00012) RY*( 3) H 32 s( 0.01%)p99.99( 99.99%) 0.0008 0.0120 0.8656 0.3746 -0.3320 308. (0.00004) RY*( 4) H 32 s( 0.64%)p99.99( 99.36%) 309. (0.00191) RY*( 1) H 33 s( 99.46%)p 0.01( 0.54%) 0.0046 0.9973 -0.0329 -0.0572 -0.0319 310. (0.00020) RY*( 2) H 33 s( 0.02%)p99.99( 99.98%) -0.0047 0.0139 -0.7154 0.6946 -0.0744 311. (0.00013) RY*( 3) H 33 s( 0.01%)p 1.00( 99.99%) 0.0004 0.0099 -0.2822 -0.1901 0.9403 312. (0.00004) RY*( 4) H 33 s( 0.60%)p99.99( 99.40%) 313. (0.00244) RY*( 1) H 34 s( 99.22%)p 0.01( 0.78%) 0.0058 0.9961 -0.0075 0.0854 0.0224 314. (0.00019) RY*( 2) H 34 s( 0.43%)p99.99( 99.57%) -0.0036 0.0658 -0.6050 -0.7670 -0.2031 315. (0.00012) RY*( 3) H 34 s( 0.01%)p 1.00( 99.99%) 0.0017 0.0076 0.1052 0.1768 -0.9786 316. (0.00004) RY*( 4) H 34 s( 0.44%)p99.99( 99.56%) 317. (0.00228) RY*( 1) O 35 s( 11.83%)p 7.29( 86.24%)d 0.16( 1.92%) 0.0000 0.0057 0.3440 -0.0007 -0.4841 -0.0075 -0.7692 0.0019 -0.1907 0.0452 0.0683 0.0265 -0.1011 -0.0398 318. (0.00196) RY*( 2) O 35 s( 4.30%)p20.54( 88.27%)d 1.73( 7.44%) -0.0000 -0.0092 0.2071 0.0005 -0.5151 0.0055 0.5439 0.0020 -0.5670 0.0426 -0.1316 0.1946 0.0320 0.1278 319. (0.00127) RY*( 3) O 35 s( 76.63%)p 0.21( 16.24%)d 0.09( 7.13%) -0.0000 -0.0052 0.8754 -0.0050 0.3332 0.0003 0.1206 0.0027 0.1919 -0.1653 -0.1040 0.1710 0.0258 -0.0568 320. (0.00033) RY*( 4) O 35 s( 0.07%)p99.99( 65.77%)d99.99( 34.16%) 0.0000 -0.0027 0.0260 0.0021 0.5302 -0.0035 -0.2330 -0.0059 -0.5677 0.2188 -0.1884 -0.1339 0.1433 0.4689 321. (0.00017) RY*( 5) O 35 s( 0.00%)p 1.00( 3.90%)d24.63( 96.10%) -0.0000 0.0017 0.0026 -0.0060 0.1743 0.0047 0.0602 0.0068 -0.0702 0.2355 0.5657 0.4063 -0.6251 0.1723 322. (0.00009) RY*( 6) O 35 s( 0.92%)p37.41( 34.55%)d69.85( 64.52%) 323. (0.00002) RY*( 7) O 35 s( 5.34%)p 0.81( 4.33%)d16.92( 90.33%) 324. (0.00001) RY*( 8) O 35 s( 0.09%)p 1.08( 0.09%)d99.99( 99.82%) 325. (0.00002) RY*( 9) O 35 s( 0.85%)p 0.96( 0.81%)d99.99( 98.35%) 326. (0.00212) RY*( 1) O 36 s( 0.21%)p99.99( 98.74%)d 4.96( 1.05%) 0.0000 0.0027 0.0460 -0.0013 -0.1919 -0.0048 -0.5812 0.0053 0.7827 -0.0067 0.0446 -0.0563 -0.0470 -0.0558 327. (0.00067) RY*( 2) O 36 s( 0.75%)p99.99( 97.45%)d 2.38( 1.79%) -0.0000 0.0009 0.0869 -0.0097 0.8264 -0.0013 0.3205 -0.0042 0.4345 0.0042 -0.0843 -0.0591 0.0527 -0.0675 328. (0.00034) RY*( 3) O 36 s( 92.99%)p 0.07( 6.12%)d 0.01( 0.90%) 0.0000 -0.0064 0.9643 -0.0082 0.0557 0.0156 -0.1702 0.0089 -0.1694 0.0212 -0.0061 -0.0584 -0.0206 0.0683 329. (0.00016) RY*( 4) O 36 s( 4.17%)p21.39( 89.16%)d 1.60( 6.68%) -0.0000 0.0149 0.2036 0.0117 -0.4913 -0.0050 0.7132 -0.0089 0.3759 0.1190 0.0988 -0.1842 -0.0902 0.0275 330. (0.00004) RY*( 5) O 36 s( 1.48%)p 2.23( 3.30%)d64.40( 95.22%) 331. (0.00000) RY*( 6) O 36 s( 0.00%)p 1.00( 1.48%)d66.42( 98.51%) 332. (0.00000) RY*( 7) O 36 s( 0.02%)p 7.59( 0.17%)d99.99( 99.81%) 333. (0.00001) RY*( 8) O 36 s( 0.37%)p 5.46( 2.00%)d99.99( 97.63%) 334. (0.00001) RY*( 9) O 36 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 335. (0.02105) RY*( 1) C 37 s( 20.36%)p 3.89( 79.26%)d 0.02( 0.38%) -0.0000 -0.0674 0.4462 0.0021 0.0999 0.0522 -0.8734 0.0065 -0.1304 -0.0028 -0.0204 0.0265 0.0355 0.0378 336. (0.01278) RY*( 2) C 37 s( 0.05%)p99.99( 62.62%)d99.99( 37.34%) -0.0000 -0.0122 0.0179 0.0368 -0.4809 0.0177 -0.0966 -0.0557 0.6171 -0.2060 -0.2780 0.3031 0.3289 0.2315 337. (0.00671) RY*( 3) C 37 s( 0.44%)p10.82( 4.73%)d99.99( 94.83%) -0.0000 0.0027 0.0661 -0.0608 -0.1527 0.0028 0.0185 -0.0471 -0.1332 -0.4234 -0.1851 -0.3809 0.4126 -0.6476 338. (0.00366) RY*( 4) C 37 s( 0.06%)p99.99( 39.30%)d99.99( 60.64%) 0.0000 0.0094 0.0219 0.0024 0.0630 0.0005 0.1590 -0.0208 -0.6028 -0.1627 -0.3220 0.0951 0.4284 0.5326 339. (0.00350) RY*( 5) C 37 s( 14.28%)p 4.18( 59.72%)d 1.82( 26.00%) -0.0000 0.0141 0.3776 -0.0321 -0.6932 0.0353 0.1431 -0.0102 -0.3065 -0.1973 0.2733 0.0085 -0.3739 0.0807 340. (0.00249) RY*( 6) C 37 s( 22.18%)p 1.07( 23.80%)d 2.44( 54.02%) -0.0000 0.0025 0.4709 -0.0034 0.3882 0.0427 0.2866 0.0226 0.0533 -0.2994 0.0321 0.6224 -0.0319 -0.2472 341. (0.00111) RY*( 7) C 37 s( 38.24%)p 0.29( 11.02%)d 1.33( 50.74%) 0.0000 0.0134 0.6182 0.0244 -0.0151 0.0129 0.2925 -0.0170 0.1527 0.5698 -0.2628 -0.3051 0.1428 0.0157 342. (0.00039) RY*( 8) C 37 s( 3.71%)p 5.33( 19.79%)d20.61( 76.50%) -0.0000 -0.0038 0.1926 -0.0092 0.3119 0.0023 0.0825 -0.0158 0.3058 -0.5398 0.0468 -0.5182 -0.2081 0.3994 343. (0.00006) RY*( 9) C 37 s( 0.84%)p 0.93( 0.78%)d99.99( 98.38%) 344. (0.00323) RY*( 1) C 38 s( 0.02%)p99.99( 93.24%)d99.99( 6.74%) -0.0000 0.0123 -0.0049 -0.0123 -0.3296 0.0047 0.5586 0.0249 0.7149 -0.0899 -0.1835 0.0437 0.0299 -0.1511 345. (0.00242) RY*( 2) C 38 s( 8.55%)p 9.84( 84.14%)d 0.85( 7.30%) -0.0000 0.0221 0.2916 -0.0068 -0.4792 0.0159 -0.7220 0.0069 0.3003 0.0086 -0.0238 0.1423 0.2037 -0.1033 346. (0.00097) RY*( 3) C 38 s( 27.98%)p 1.21( 33.84%)d 1.36( 38.18%) 0.0000 -0.0137 0.5288 0.0074 0.4885 0.0117 -0.1342 -0.0026 0.2857 -0.3594 0.0007 -0.1716 -0.4468 -0.1535 347. (0.00053) RY*( 4) C 38 s( 41.53%)p 1.10( 45.59%)d 0.31( 12.88%) -0.0000 0.0072 0.6444 0.0084 -0.4595 -0.0108 0.3346 0.0061 -0.3640 -0.0815 0.2020 -0.0563 -0.0782 0.2685 348. (0.00031) RY*( 5) C 38 s( 0.01%)p 1.00( 13.97%)d 6.16( 86.02%) -0.0000 0.0025 0.0079 0.0027 -0.1552 -0.0014 0.0622 0.0013 -0.3343 -0.0062 -0.2520 0.5152 -0.3704 -0.6277 349. (0.00012) RY*( 6) C 38 s( 0.17%)p24.76( 4.22%)d99.99( 95.61%) 0.0000 0.0043 0.0411 -0.0122 -0.0042 0.0136 -0.0657 -0.0146 0.1932 0.6411 -0.1520 0.1917 -0.5493 0.4283 350. (0.00009) RY*( 7) C 38 s( 0.17%)p43.46( 7.59%)d99.99( 92.23%) 351. (0.00003) RY*( 8) C 38 s( 0.34%)p 7.87( 2.70%)d99.99( 96.96%) 352. (0.00003) RY*( 9) C 38 s( 21.32%)p 0.69( 14.75%)d 3.00( 63.93%) 353. (0.00406) RY*( 1) C 39 s( 3.62%)p24.73( 89.62%)d 1.87( 6.76%) 0.0000 0.0257 0.1886 0.0239 0.5841 0.0097 0.4158 -0.0335 -0.6167 -0.0289 -0.0909 -0.0867 -0.0243 0.2245 354. (0.00360) RY*( 2) C 39 s( 3.69%)p21.28( 78.57%)d 4.80( 17.74%) 0.0000 -0.0131 0.1917 -0.0155 0.3436 0.0421 -0.8106 -0.0062 -0.0919 0.1225 -0.0839 0.2249 0.1621 0.2801 355. (0.00185) RY*( 3) C 39 s( 23.49%)p 0.22( 5.19%)d 3.04( 71.33%) 0.0000 -0.0123 0.4845 -0.0028 0.1385 0.0303 -0.0701 0.0188 0.1628 -0.6319 -0.1754 -0.2305 0.2647 -0.3999 356. (0.00123) RY*( 4) C 39 s( 11.12%)p 6.34( 70.56%)d 1.65( 18.32%) 0.0000 0.0163 0.3331 0.0176 -0.6084 -0.0069 -0.1267 -0.0014 -0.5648 0.0966 0.2342 -0.2272 0.2578 0.0301 357. (0.00101) RY*( 5) C 39 s( 7.48%)p 0.80( 5.95%)d11.57( 86.56%) 0.0000 -0.0055 0.2735 -0.0078 0.0577 0.0287 -0.2200 0.0097 -0.0825 0.0087 0.2584 -0.1509 -0.8471 -0.2417 358. (0.00028) RY*( 6) C 39 s( 0.07%)p99.99( 17.13%)d99.99( 82.80%) 0.0000 -0.0016 0.0263 -0.0071 -0.3774 0.0346 -0.0001 0.0125 -0.1658 -0.3813 -0.6124 0.3268 -0.3338 0.2989 359. (0.00026) RY*( 7) C 39 s( 18.63%)p 0.24( 4.56%)d 4.12( 76.82%) 0.0000 0.0006 0.4316 -0.0153 -0.0224 0.0102 0.2113 0.0086 -0.0010 0.3744 -0.0830 0.6652 0.0629 -0.4180 360. (0.00004) RY*( 8) C 39 s( 21.38%)p 0.96( 20.50%)d 2.72( 58.12%) 361. (0.00002) RY*( 9) C 39 s( 10.55%)p 0.79( 8.32%)d 7.69( 81.13%) 362. (0.00487) RY*( 1) C 40 s( 1.08%)p85.99( 93.07%)d 5.40( 5.84%) -0.0000 0.0073 0.1038 -0.0053 -0.0194 0.0135 0.5655 0.0212 0.7809 -0.0049 0.0082 -0.0061 0.1033 0.2183 363. (0.00235) RY*( 2) C 40 s( 1.56%)p52.28( 81.39%)d10.95( 17.05%) -0.0000 0.0262 0.1220 0.0050 -0.4499 -0.0097 -0.6367 0.0083 0.4538 0.0328 -0.0979 -0.1519 -0.3571 0.0962 364. (0.00104) RY*( 3) C 40 s( 9.47%)p 6.63( 62.79%)d 2.93( 27.75%) 0.0000 -0.0058 0.3076 0.0134 -0.7397 0.0068 0.1871 -0.0040 -0.2131 -0.3855 0.1319 0.0415 0.3169 -0.0964 365. (0.00069) RY*( 4) C 40 s( 26.28%)p 0.78( 20.42%)d 2.03( 53.30%) 0.0000 0.0028 0.5126 -0.0082 0.3926 0.0105 -0.1885 -0.0092 0.1193 -0.4600 -0.4871 0.0455 0.1798 -0.2231 366. (0.00039) RY*( 5) C 40 s( 33.57%)p 0.16( 5.27%)d 1.82( 61.16%) 0.0000 0.0020 0.5794 -0.0063 0.1666 0.0051 -0.1358 -0.0120 0.0796 0.4076 0.6000 0.0227 0.1231 -0.2640 367. (0.00015) RY*( 6) C 40 s( 4.89%)p 2.15( 10.53%)d17.30( 84.58%) -0.0000 -0.0050 0.2211 0.0272 -0.2413 -0.0071 0.1765 0.0018 -0.1229 0.6623 -0.6047 0.1630 0.0345 -0.1175 368. (0.00002) RY*( 7) C 40 s( 0.71%)p 4.53( 3.22%)d99.99( 96.07%) 369. (0.00003) RY*( 8) C 40 s( 4.99%)p 2.92( 14.57%)d16.12( 80.44%) 370. (0.00001) RY*( 9) C 40 s( 17.55%)p 0.50( 8.80%)d 4.20( 73.65%) 371. (0.00483) RY*( 1) C 41 s( 0.56%)p99.99( 93.83%)d 9.97( 5.61%) -0.0000 0.0052 0.0748 0.0157 0.5095 0.0228 0.8213 -0.0039 -0.0582 0.0946 -0.0323 -0.1002 0.1741 -0.0758 372. (0.00215) RY*( 2) C 41 s( 2.89%)p28.91( 83.44%)d 4.74( 13.68%) -0.0000 0.0218 0.1685 0.0047 0.7151 0.0021 -0.4911 -0.0058 -0.2862 -0.0461 -0.2937 0.1016 -0.0018 -0.1951 373. (0.00122) RY*( 3) C 41 s( 12.78%)p 5.67( 72.51%)d 1.15( 14.71%) 0.0000 -0.0032 0.3574 -0.0163 0.2309 0.0108 -0.0941 -0.0119 0.8139 -0.0327 -0.1087 -0.2277 -0.1376 0.2519 374. (0.00086) RY*( 4) C 41 s( 30.96%)p 0.72( 22.32%)d 1.51( 46.72%) 0.0000 -0.0001 0.5564 -0.0119 -0.1132 0.0072 -0.0256 0.0110 -0.4576 -0.1180 0.1673 -0.5899 -0.0661 0.2701 375. (0.00033) RY*( 5) C 41 s( 29.54%)p 0.00( 0.06%)d 2.38( 70.40%) 0.0000 -0.0016 0.5435 -0.0111 0.0184 0.0015 0.0093 -0.0031 0.0054 0.0675 0.4923 0.6552 0.1416 0.0880 376. (0.00011) RY*( 6) C 41 s( 2.21%)p 4.54( 10.01%)d39.80( 87.79%) 0.0000 -0.0034 0.1485 0.0076 -0.1491 -0.0115 0.2098 0.0246 -0.1817 0.0161 -0.6215 0.3700 -0.3930 0.4472 377. (0.00009) RY*( 7) C 41 s( 4.34%)p 0.99( 4.28%)d21.05( 91.37%) 378. (0.00005) RY*( 8) C 41 s( 16.51%)p 0.81( 13.40%)d 4.24( 70.08%) 379. (0.00002) RY*( 9) C 41 s( 0.25%)p 1.10( 0.27%)d99.99( 99.48%) 380. (0.00439) RY*( 1) C 42 s( 3.68%)p24.60( 90.41%)d 1.61( 5.91%) -0.0000 0.0245 0.1901 0.0200 0.5323 -0.0268 -0.7170 0.0116 0.3247 -0.0801 0.1268 -0.1315 0.1240 0.0630 381. (0.00195) RY*( 2) C 42 s( 3.38%)p20.22( 68.35%)d 8.36( 28.27%) 0.0000 -0.0204 0.1827 -0.0027 -0.5719 -0.0037 -0.5133 -0.0114 -0.3047 -0.0023 -0.4402 -0.2219 0.1669 0.1087 382. (0.00125) RY*( 3) C 42 s( 2.19%)p37.09( 81.37%)d 7.49( 16.44%) -0.0000 -0.0022 0.1481 -0.0178 0.5294 -0.0082 0.0974 0.0092 -0.7235 -0.2124 -0.2181 0.1011 0.0262 0.2466 383. (0.00055) RY*( 4) C 42 s( 42.95%)p 0.34( 14.57%)d 0.99( 42.48%) 0.0000 0.0049 0.6554 -0.0138 0.1358 -0.0050 0.2939 -0.0084 0.2014 0.4816 -0.2844 -0.2833 -0.1564 0.0850 384. (0.00033) RY*( 5) C 42 s( 14.66%)p 0.90( 13.14%)d 4.93( 72.20%) 0.0000 0.0026 0.3829 0.0055 -0.1251 0.0017 0.0585 -0.0155 0.3348 -0.4172 -0.2620 0.6781 0.0672 0.1227 385. (0.00017) RY*( 6) C 42 s( 1.39%)p 2.09( 2.91%)d68.65( 95.69%) -0.0000 0.0011 0.1181 -0.0177 0.1331 -0.0048 0.0343 0.0195 -0.0976 0.0501 -0.1816 0.0758 0.4332 -0.8533 386. (0.00005) RY*( 7) C 42 s( 21.21%)p 0.69( 14.63%)d 3.02( 64.16%) 387. (0.00004) RY*( 8) C 42 s( 5.03%)p 2.07( 10.44%)d16.79( 84.53%) 388. (0.00002) RY*( 9) C 42 s( 5.60%)p 0.76( 4.23%)d16.11( 90.17%) 389. (0.00245) RY*( 1) H 43 s( 99.69%)p 0.00( 0.31%) 0.0040 0.9984 0.0394 -0.0062 -0.0387 390. (0.00018) RY*( 2) H 43 s( 0.01%)p 1.00( 99.99%) -0.0059 0.0060 0.1341 0.9821 0.1322 391. (0.00011) RY*( 3) H 43 s( 0.03%)p99.99( 99.97%) -0.0064 0.0164 0.4285 -0.1779 0.8857 392. (0.00004) RY*( 4) H 43 s( 0.37%)p99.99( 99.63%) 393. (0.00233) RY*( 1) H 44 s( 99.39%)p 0.01( 0.61%) 0.0057 0.9969 -0.0080 0.0727 0.0267 394. (0.00018) RY*( 2) H 44 s( 0.10%)p99.99( 99.90%) -0.0056 0.0305 0.0040 -0.0510 -0.9982 395. (0.00014) RY*( 3) H 44 s( 0.02%)p99.99( 99.98%) 0.0003 0.0156 0.9940 -0.1076 0.0099 396. (0.00004) RY*( 4) H 44 s( 0.58%)p99.99( 99.42%) 397. (0.00262) RY*( 1) H 45 s( 99.12%)p 0.01( 0.88%) 0.0058 0.9956 0.0272 0.0646 -0.0623 398. (0.00022) RY*( 2) H 45 s( 0.74%)p99.99( 99.26%) -0.0058 0.0857 -0.2190 -0.3548 0.9049 399. (0.00014) RY*( 3) H 45 s( 0.02%)p99.99( 99.98%) 0.0128 0.0051 0.9128 -0.4034 0.0624 400. (0.00002) RY*( 4) H 45 s( 0.22%)p99.99( 99.78%) 401. (0.00220) RY*( 1) H 46 s( 99.19%)p 0.01( 0.81%) 0.0055 0.9959 -0.0110 0.0822 0.0346 402. (0.00017) RY*( 2) H 46 s( 0.04%)p99.99( 99.96%) -0.0047 0.0205 -0.9384 -0.3209 -0.1262 403. (0.00016) RY*( 3) H 46 s( 0.00%)p 1.00(100.00%) 0.0045 0.0011 -0.0040 0.3761 -0.9266 404. (0.00003) RY*( 4) H 46 s( 0.86%)p99.99( 99.14%) 405. (0.00167) RY*( 1) H 47 s( 98.79%)p 0.01( 1.21%) 0.0041 0.9939 -0.0338 0.0341 0.0991 406. (0.00021) RY*( 2) H 47 s( 0.92%)p99.99( 99.08%) -0.0055 0.0955 0.7385 -0.2211 -0.6298 407. (0.00018) RY*( 3) H 47 s( 0.03%)p99.99( 99.97%) 0.0005 0.0171 -0.2018 0.8271 -0.5244 408. (0.00004) RY*( 4) H 47 s( 0.37%)p99.99( 99.63%) 409. (0.00160) RY*( 1) H 48 s( 99.19%)p 0.01( 0.81%) 0.0037 0.9959 0.0474 -0.0566 0.0514 410. (0.00019) RY*( 2) H 48 s( 0.04%)p99.99( 99.96%) 0.0094 0.0172 -0.8068 -0.5553 -0.2006 411. (0.00011) RY*( 3) H 48 s( 0.79%)p99.99( 99.21%) -0.0143 0.0880 -0.4182 0.7769 -0.4621 412. (0.00003) RY*( 4) H 48 s( 0.08%)p99.99( 99.92%) 413. (0.00205) RY*( 1) H 49 s( 99.18%)p 0.01( 0.82%) 0.0050 0.9959 -0.0317 -0.0069 -0.0845 414. (0.00019) RY*( 2) H 49 s( 0.03%)p99.99( 99.97%) -0.0045 0.0155 0.0729 0.9945 0.0732 415. (0.00013) RY*( 3) H 49 s( 0.11%)p99.99( 99.89%) 0.0020 0.0326 0.9965 -0.0747 0.0162 416. (0.00004) RY*( 4) H 49 s( 0.78%)p99.99( 99.22%) 417. (0.00393) RY*( 1) H 50 s( 99.48%)p 0.01( 0.52%) 0.0076 0.9974 -0.0481 -0.0538 0.0002 418. (0.00020) RY*( 2) H 50 s( 0.23%)p99.99( 99.77%) -0.0138 0.0464 -0.1438 0.9883 -0.0177 419. (0.00010) RY*( 3) H 50 s( 0.01%)p99.99( 99.99%) -0.0006 0.0118 0.1977 0.0457 0.9791 420. (0.00005) RY*( 4) H 50 s( 0.39%)p99.99( 99.61%) 421. (0.00182) RY*( 1) H 51 s( 99.46%)p 0.01( 0.54%) 0.0045 0.9973 -0.0448 0.0454 -0.0360 422. (0.00020) RY*( 2) H 51 s( 0.05%)p99.99( 99.95%) -0.0043 0.0214 -0.3561 -0.9251 -0.1304 423. (0.00014) RY*( 3) H 51 s( 0.00%)p 1.00(100.00%) 0.0007 0.0003 -0.5569 0.0981 0.8248 424. (0.00004) RY*( 4) H 51 s( 0.58%)p99.99( 99.42%) 425. (0.00399) RY*( 1) H 52 s( 99.55%)p 0.00( 0.45%) 0.0070 0.9977 0.0115 -0.0650 0.0124 426. (0.00019) RY*( 2) H 52 s( 0.27%)p99.99( 99.73%) -0.0078 0.0516 -0.5711 0.5796 -0.5790 427. (0.00012) RY*( 3) H 52 s( 0.03%)p99.99( 99.97%) -0.0106 0.0146 0.8063 0.2652 -0.5284 428. (0.00006) RY*( 4) H 52 s( 0.25%)p99.99( 99.75%) 429. (0.00229) RY*( 1) O 53 s( 5.88%)p15.53( 91.30%)d 0.48( 2.82%) 0.0000 0.0073 0.2424 -0.0011 -0.4511 0.0075 0.6366 -0.0028 -0.5515 -0.0122 0.0752 -0.1132 -0.0368 -0.0907 430. (0.00194) RY*( 2) O 53 s( 6.10%)p14.36( 87.58%)d 1.04( 6.32%) -0.0000 -0.0085 0.2468 0.0028 -0.6833 -0.0037 -0.6317 -0.0007 -0.0992 -0.1937 -0.0883 0.0844 0.0974 0.0353 431. (0.00130) RY*( 3) O 53 s( 80.86%)p 0.15( 12.49%)d 0.08( 6.64%) -0.0000 -0.0047 0.8992 0.0003 0.2823 -0.0017 0.0622 -0.0053 0.2033 -0.1046 -0.0279 0.2119 -0.0919 -0.0371 432. (0.00035) RY*( 4) O 53 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) -0.0000 -0.0031 0.0059 -0.0043 -0.3496 0.0039 0.3790 0.0034 0.6290 0.0282 -0.3484 -0.1017 0.3579 0.2790 433. (0.00016) RY*( 5) O 53 s( 0.00%)p 1.00( 2.31%)d42.30( 97.69%) -0.0000 -0.0011 0.0051 -0.0033 -0.0643 0.0051 0.0009 0.0059 -0.1374 0.4656 -0.0089 0.4184 -0.2980 0.7044 434. (0.00010) RY*( 6) O 53 s( 1.11%)p31.83( 35.24%)d57.48( 63.65%) 435. (0.00003) RY*( 7) O 53 s( 5.99%)p 0.67( 4.01%)d15.02( 89.99%) 436. (0.00001) RY*( 8) O 53 s( 0.05%)p 7.78( 0.36%)d99.99( 99.59%) 437. (0.00001) RY*( 9) O 53 s( 0.03%)p26.83( 0.76%)d99.99( 99.21%) 438. (0.00240) RY*( 1) O 54 s( 0.32%)p99.99( 98.72%)d 3.00( 0.96%) 0.0000 0.0022 0.0566 0.0038 0.4203 0.0030 0.4963 -0.0037 -0.7511 0.0376 0.0362 -0.0567 -0.0472 -0.0381 439. (0.00094) RY*( 2) O 54 s( 0.48%)p99.99( 98.84%)d 1.41( 0.68%) -0.0000 0.0066 0.0691 -0.0056 0.8877 0.0017 -0.3616 -0.0025 0.2638 0.0305 0.0171 0.0135 -0.0411 0.0609 440. (0.00055) RY*( 3) O 54 s( 4.88%)p19.26( 94.03%)d 0.22( 1.09%) 0.0000 -0.0118 0.2206 -0.0019 0.1128 -0.0131 0.7664 -0.0119 0.5831 0.0136 0.0036 0.0397 -0.0512 0.0804 441. (0.00036) RY*( 4) O 54 s( 92.72%)p 0.06( 5.37%)d 0.02( 1.91%) 0.0000 -0.0008 0.9629 0.0063 -0.1111 -0.0130 -0.1741 -0.0034 -0.1041 0.0525 -0.0713 -0.0791 0.0708 0.0038 442. (0.00005) RY*( 5) O 54 s( 1.28%)p 0.18( 0.23%)d77.10( 98.49%) 443. (0.00001) RY*( 6) O 54 s( 0.28%)p 0.98( 0.27%)d99.99( 99.45%) 444. (0.00001) RY*( 7) O 54 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 445. (0.00001) RY*( 8) O 54 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 446. (0.00001) RY*( 9) O 54 s( 0.02%)p68.17( 1.58%)d99.99( 98.40%) 447. (0.08420) BD*( 1) C 1 - C 4 ( 52.42%) 0.7240* C 1 s( 38.66%)p 1.58( 61.27%)d 0.00( 0.07%) 0.0001 0.6208 -0.0357 -0.1506 0.0152 -0.6222 0.0178 -0.4497 -0.0008 0.0076 0.0060 0.0174 -0.0154 -0.0068 ( 47.58%) -0.6898* C 4 s( 27.40%)p 2.65( 72.53%)d 0.00( 0.07%) 0.0002 0.5234 -0.0069 0.0995 0.0151 0.6894 0.0028 0.4897 -0.0091 0.0034 0.0038 0.0217 -0.0123 0.0027 448. (0.10090) BD*( 1) C 1 - O 7 ( 70.09%) 0.8372* C 1 s( 27.48%)p 2.63( 72.19%)d 0.01( 0.32%) -0.0001 0.5241 0.0103 -0.3015 0.0019 0.0222 0.0355 0.7924 0.0371 -0.0006 -0.0337 -0.0092 0.0105 0.0437 ( 29.91%) -0.5469* O 7 s( 33.65%)p 1.97( 66.27%)d 0.00( 0.07%) -0.0001 0.5801 0.0030 0.3071 0.0057 0.0066 0.0108 -0.7538 -0.0039 -0.0030 -0.0122 0.0094 0.0008 0.0219 449. (0.02340) BD*( 1) C 1 - O 8 ( 66.92%) 0.8181* C 1 s( 32.59%)p 2.06( 67.22%)d 0.01( 0.19%) 0.0003 -0.5687 -0.0506 -0.2794 -0.0339 -0.7106 -0.0495 0.2924 -0.0040 -0.0253 0.0088 0.0222 0.0209 0.0154 ( 33.08%) -0.5751* O 8 s( 42.54%)p 1.35( 57.37%)d 0.00( 0.09%) -0.0000 -0.6520 -0.0170 0.5689 0.0124 0.4691 0.0130 -0.1718 -0.0068 -0.0238 0.0090 0.0105 0.0001 0.0125 450. (0.19368) BD*( 2) C 1 - O 8 ( 68.69%) 0.8288* C 1 s( 1.05%)p93.31( 98.40%)d 0.52( 0.55%) 0.0001 -0.1024 -0.0077 -0.8956 0.0185 0.3186 -0.0240 -0.2816 0.0120 -0.0307 0.0089 -0.0248 -0.0588 0.0193 ( 31.31%) -0.5596* O 8 s( 1.66%)p59.22( 98.19%)d 0.09( 0.16%) -0.0000 -0.1287 -0.0034 -0.7261 -0.0037 0.5695 0.0059 -0.3609 -0.0045 0.0110 -0.0010 0.0180 0.0332 -0.0041 451. (0.08241) BD*( 1) C 2 - C 3 ( 47.77%) 0.6912* C 2 s( 27.27%)p 2.66( 72.67%)d 0.00( 0.07%) -0.0002 -0.5222 0.0062 0.4769 0.0077 0.3090 0.0111 0.6352 -0.0110 -0.0079 -0.0175 -0.0132 -0.0017 -0.0105 ( 52.23%) -0.7227* C 3 s( 38.79%)p 1.58( 61.14%)d 0.00( 0.07%) -0.0001 -0.6218 0.0357 -0.4273 0.0215 -0.3350 0.0143 -0.5621 0.0025 -0.0106 -0.0203 -0.0110 -0.0049 -0.0011 452. (0.04398) BD*( 1) C 2 - O 7 ( 69.04%) 0.8309* C 2 s( 18.97%)p 4.26( 80.73%)d 0.02( 0.30%) -0.0001 0.4349 0.0239 0.4532 0.0149 0.7028 0.0325 -0.3262 0.0193 0.0371 -0.0195 -0.0301 -0.0139 -0.0115 ( 30.96%) -0.5564* O 7 s( 29.39%)p 2.40( 70.54%)d 0.00( 0.07%) -0.0001 0.5421 0.0008 -0.4061 0.0011 -0.6930 0.0057 0.2453 0.0109 0.0177 -0.0011 0.0008 -0.0154 -0.0120 453. (0.01108) BD*( 1) C 2 - C 13 ( 47.78%) 0.6912* C 2 s( 30.58%)p 2.27( 69.39%)d 0.00( 0.04%) -0.0001 0.5528 0.0151 -0.4390 0.0205 0.2481 0.0032 0.6627 -0.0039 -0.0050 -0.0128 0.0090 0.0047 0.0080 ( 52.22%) -0.7226* C 13 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.05%) 0.0005 0.5282 0.0180 0.4487 0.0191 -0.2436 -0.0007 -0.6776 -0.0032 -0.0060 -0.0161 0.0093 0.0041 0.0092 454. (0.02811) BD*( 1) C 2 - H 18 ( 38.28%) 0.6187* C 2 s( 23.21%)p 3.31( 76.75%)d 0.00( 0.04%) 0.0003 -0.4814 0.0181 -0.6103 -0.0009 0.5873 -0.0098 -0.2231 -0.0138 0.0178 -0.0034 0.0007 0.0019 0.0098 ( 61.72%) -0.7856* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0060 0.0227 -0.0214 0.0111 455. (0.09500) BD*( 1) C 3 - O 5 ( 70.02%) 0.8368* C 3 s( 27.64%)p 2.61( 72.04%)d 0.01( 0.32%) -0.0001 0.5256 0.0120 0.2995 -0.0197 -0.0273 -0.0182 -0.7920 -0.0452 -0.0040 -0.0404 -0.0016 0.0068 0.0389 ( 29.98%) -0.5476* O 5 s( 34.05%)p 1.93( 65.88%)d 0.00( 0.07%) -0.0001 0.5835 0.0035 -0.3148 -0.0118 0.0106 -0.0041 0.7479 0.0017 -0.0010 -0.0083 0.0054 0.0002 0.0251 456. (0.02642) BD*( 1) C 3 - O 6 ( 67.11%) 0.8192* C 3 s( 32.12%)p 2.11( 67.68%)d 0.01( 0.20%) -0.0003 0.5646 0.0499 -0.8007 -0.0468 -0.1607 -0.0338 0.0801 -0.0089 0.0193 -0.0078 -0.0021 0.0318 -0.0231 ( 32.89%) -0.5735* O 6 s( 42.30%)p 1.36( 57.61%)d 0.00( 0.09%) 0.0000 0.6501 0.0169 0.5475 0.0144 0.4930 0.0110 -0.1818 -0.0053 0.0226 -0.0093 -0.0068 0.0083 -0.0137 457. (0.20341) BD*( 2) C 3 - O 6 ( 69.73%) 0.8351* C 3 s( 1.21%)p81.04( 98.23%)d 0.46( 0.56%) 0.0001 -0.1098 -0.0085 -0.2850 0.0295 0.9244 -0.0173 -0.2130 0.0064 -0.0469 0.0079 0.0229 0.0528 0.0008 ( 30.27%) -0.5502* O 6 s( 1.95%)p50.18( 97.90%)d 0.08( 0.15%) 0.0000 -0.1396 -0.0035 -0.5897 -0.0012 0.7762 0.0051 -0.1696 0.0000 0.0177 -0.0022 -0.0077 -0.0328 0.0054 458. (0.04473) BD*( 1) C 4 - O 5 ( 69.27%) 0.8323* C 4 s( 18.86%)p 4.29( 80.84%)d 0.02( 0.30%) -0.0001 0.4336 0.0239 -0.8051 -0.0239 -0.3485 -0.0233 0.1929 -0.0222 0.0317 -0.0242 -0.0085 0.0301 -0.0211 ( 30.73%) -0.5544* O 5 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) -0.0001 0.5429 0.0001 0.7610 -0.0021 0.3373 -0.0060 -0.1077 -0.0109 0.0186 0.0069 0.0044 0.0130 -0.0102 459. (0.01101) BD*( 1) C 4 - C 9 ( 47.80%) 0.6913* C 4 s( 30.49%)p 2.28( 69.47%)d 0.00( 0.04%) 0.0001 -0.5520 -0.0152 -0.0338 0.0060 -0.1572 0.0173 0.8176 -0.0086 -0.0006 0.0006 0.0059 0.0027 -0.0177 ( 52.20%) -0.7225* C 9 s( 27.98%)p 2.57( 71.97%)d 0.00( 0.05%) -0.0005 -0.5287 -0.0176 0.0437 0.0023 0.1653 0.0160 -0.8307 -0.0086 -0.0006 0.0012 0.0078 0.0012 -0.0205 460. (0.02741) BD*( 1) C 4 - H 17 ( 38.25%) 0.6185* C 4 s( 23.26%)p 3.30( 76.69%)d 0.00( 0.04%) 0.0003 -0.4820 0.0174 -0.5801 0.0043 0.6138 0.0063 -0.2311 0.0139 0.0149 -0.0112 0.0078 -0.0001 0.0044 ( 61.75%) -0.7858* H 17 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0057 0.0222 -0.0238 0.0062 461. (0.00781) BD*( 1) C 9 - H 10 ( 37.71%) 0.6141* C 9 s( 24.13%)p 3.14( 75.85%)d 0.00( 0.03%) -0.0000 -0.4911 0.0062 0.6106 -0.0073 -0.5768 0.0054 0.2295 0.0180 0.0132 -0.0032 0.0033 -0.0012 0.0075 ( 62.29%) -0.7892* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0026 -0.0224 0.0208 -0.0074 462. (0.00456) BD*( 1) C 9 - H 11 ( 37.92%) 0.6158* C 9 s( 23.99%)p 3.17( 75.99%)d 0.00( 0.03%) 0.0000 -0.4897 0.0047 -0.7811 0.0064 -0.3278 -0.0014 0.2049 0.0179 -0.0090 0.0025 0.0006 -0.0108 0.0079 ( 62.08%) -0.7879* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0006 0.0272 0.0142 -0.0076 463. (0.00594) BD*( 1) C 9 - H 12 ( 38.40%) 0.6197* C 9 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4889 0.0028 0.1219 -0.0013 0.7293 -0.0144 0.4621 0.0108 -0.0037 -0.0007 -0.0111 0.0111 0.0041 ( 61.60%) -0.7848* H 12 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0011 -0.0054 -0.0250 -0.0172 464. (0.00932) BD*( 1) C 13 - H 14 ( 37.54%) 0.6127* C 13 s( 24.42%)p 3.09( 75.55%)d 0.00( 0.03%) -0.0000 -0.4941 0.0067 0.5869 0.0008 -0.6017 0.0013 0.2203 -0.0213 0.0119 -0.0060 0.0067 0.0005 0.0053 ( 62.46%) -0.7903* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0036 -0.0214 0.0221 -0.0086 465. (0.00448) BD*( 1) C 13 - H 15 ( 38.04%) 0.6168* C 13 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) 0.0000 0.4883 -0.0044 -0.4182 -0.0072 -0.6818 0.0117 0.3482 0.0131 0.0100 -0.0033 -0.0074 -0.0086 -0.0057 ( 61.96%) -0.7871* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0005 0.0172 0.0235 -0.0119 466. (0.00591) BD*( 1) C 13 - H 16 ( 38.34%) 0.6192* C 13 s( 23.80%)p 3.20( 76.17%)d 0.00( 0.03%) -0.0000 -0.4879 0.0028 -0.5277 0.0167 -0.3365 -0.0014 -0.6080 -0.0050 -0.0076 -0.0126 -0.0054 -0.0054 -0.0019 ( 61.66%) -0.7852* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 0.0177 0.0132 0.0215 467. (0.06243) BD*( 1) C 19 - C 20 ( 51.93%) 0.7206* C 19 s( 40.62%)p 1.46( 59.32%)d 0.00( 0.06%) 0.0001 0.6362 -0.0380 0.1069 -0.0040 -0.6830 0.0277 0.3375 0.0252 -0.0045 0.0052 -0.0128 -0.0159 -0.0095 ( 48.07%) -0.6934* C 20 s( 25.56%)p 2.91( 74.39%)d 0.00( 0.05%) 0.0002 0.5055 0.0038 -0.1490 0.0018 0.7425 0.0160 -0.4121 0.0158 -0.0041 0.0047 -0.0172 -0.0140 -0.0042 468. (0.10445) BD*( 1) C 19 - O 35 ( 70.22%) 0.8380* C 19 s( 26.70%)p 2.73( 72.97%)d 0.01( 0.33%) -0.0001 0.5166 0.0122 0.2684 0.0042 0.1267 0.0385 -0.7992 -0.0383 0.0064 -0.0285 -0.0051 0.0095 0.0481 ( 29.78%) -0.5457* O 35 s( 33.88%)p 1.95( 66.06%)d 0.00( 0.07%) -0.0001 0.5820 0.0025 -0.2591 -0.0041 -0.1087 0.0077 0.7626 0.0061 0.0039 -0.0101 -0.0143 -0.0011 0.0194 469. (0.01992) BD*( 1) C 19 - O 36 ( 67.27%) 0.8202* C 19 s( 32.49%)p 2.07( 67.31%)d 0.01( 0.20%) -0.0002 0.5674 0.0544 -0.3269 -0.0288 0.6564 0.0522 0.3627 0.0131 -0.0249 -0.0110 0.0285 -0.0167 -0.0127 ( 32.73%) -0.5721* O 36 s( 44.60%)p 1.24( 55.32%)d 0.00( 0.09%) 0.0000 0.6676 0.0169 0.3704 0.0096 -0.5505 -0.0125 -0.3355 -0.0098 -0.0178 -0.0103 0.0187 -0.0073 -0.0063 470. (0.20399) BD*( 2) C 19 - O 36 ( 69.69%) 0.8348* C 19 s( 0.05%)p99.99( 99.37%)d11.99( 0.59%) -0.0000 -0.0218 0.0039 0.8960 -0.0279 0.2822 -0.0215 0.3314 -0.0155 0.0420 0.0194 0.0309 -0.0478 0.0220 ( 30.31%) -0.5506* O 36 s( 0.07%)p99.99( 99.78%)d 2.03( 0.15%) 0.0000 -0.0270 -0.0007 0.8689 0.0067 0.3276 0.0003 0.3681 0.0028 -0.0202 -0.0088 -0.0165 0.0247 -0.0104 471. (0.01635) BD*( 1) C 20 - C 22 ( 49.14%) 0.7010* C 20 s( 27.96%)p 2.57( 72.00%)d 0.00( 0.04%) -0.0001 -0.5287 -0.0078 0.3763 0.0022 0.6521 0.0170 0.3903 -0.0222 -0.0091 -0.0105 -0.0119 0.0052 0.0003 ( 50.86%) -0.7132* C 22 s( 26.76%)p 2.74( 73.19%)d 0.00( 0.05%) -0.0003 -0.5172 -0.0074 -0.3736 -0.0041 -0.6841 0.0101 -0.3515 -0.0254 -0.0139 -0.0073 -0.0113 0.0101 0.0056 472. (0.00922) BD*( 1) C 20 - H 25 ( 37.40%) 0.6115* C 20 s( 23.15%)p 3.32( 76.83%)d 0.00( 0.02%) 0.0002 -0.4811 0.0005 0.2968 -0.0142 -0.0692 0.0012 -0.8217 0.0040 0.0025 0.0082 -0.0048 -0.0015 -0.0123 ( 62.60%) -0.7912* H 25 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0102 0.0047 0.0296 473. (0.01544) BD*( 1) C 20 - H 29 ( 36.61%) 0.6050* C 20 s( 23.25%)p 3.30( 76.72%)d 0.00( 0.03%) 0.0002 -0.4822 0.0068 -0.8645 0.0040 0.1320 0.0012 -0.0413 -0.0258 -0.0004 0.0030 0.0005 -0.0140 0.0091 ( 63.39%) -0.7962* H 29 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0033 0.0331 -0.0068 0.0042 474. (0.02252) BD*( 1) C 21 - C 23 ( 50.54%) 0.7109* C 21 s( 30.43%)p 2.29( 69.53%)d 0.00( 0.05%) 0.0002 0.5516 0.0037 -0.5726 0.0101 -0.5421 -0.0050 -0.2694 -0.0287 0.0168 0.0077 0.0066 0.0024 -0.0080 ( 49.46%) -0.7033* C 23 s( 27.01%)p 2.70( 72.94%)d 0.00( 0.05%) 0.0002 0.5196 0.0096 0.5511 0.0122 0.5855 0.0075 0.2872 -0.0174 0.0172 0.0078 0.0097 -0.0007 -0.0061 475. (0.02304) BD*( 1) C 21 - H 27 ( 38.51%) 0.6205* C 21 s( 26.25%)p 2.81( 73.71%)d 0.00( 0.03%) 0.0000 -0.5120 0.0187 -0.5659 -0.0216 0.3458 -0.0125 -0.5440 0.0249 0.0069 -0.0128 0.0096 -0.0043 -0.0038 ( 61.49%) -0.7842* H 27 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0056 0.0252 -0.0124 0.0184 476. (0.01224) BD*( 1) C 21 - H 30 ( 38.66%) 0.6218* C 21 s( 24.61%)p 3.06( 75.35%)d 0.00( 0.04%) 0.0001 -0.4961 -0.0036 -0.4180 0.0008 -0.3870 -0.0059 0.6545 -0.0255 -0.0078 0.0092 0.0129 -0.0010 -0.0061 ( 61.34%) -0.7832* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0175 0.0139 -0.0226 477. (0.03030) BD*( 1) C 21 - O 35 ( 69.91%) 0.8361* C 21 s( 18.67%)p 4.34( 81.02%)d 0.02( 0.31%) 0.0000 0.4313 0.0262 -0.4184 -0.0029 0.6574 0.0498 0.4478 -0.0068 -0.0324 -0.0238 0.0350 -0.0146 -0.0052 ( 30.09%) -0.5486* O 35 s( 30.18%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0002 0.5494 0.0011 0.3875 0.0051 -0.6358 0.0105 -0.3779 -0.0114 -0.0156 -0.0037 0.0068 -0.0150 -0.0101 478. (0.01533) BD*( 1) C 22 - C 24 ( 49.88%) 0.7063* C 22 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.04%) -0.0002 -0.5298 -0.0064 0.2818 0.0193 -0.1560 0.0208 0.7838 -0.0006 0.0015 -0.0106 0.0067 -0.0004 -0.0156 ( 50.12%) -0.7080* C 24 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.04%) -0.0002 -0.5254 -0.0068 -0.3142 0.0207 0.1364 0.0208 -0.7779 -0.0099 0.0012 -0.0126 0.0048 -0.0032 -0.0155 479. (0.01364) BD*( 1) C 22 - H 26 ( 38.36%) 0.6194* C 22 s( 22.68%)p 3.41( 77.29%)d 0.00( 0.03%) -0.0001 0.4761 -0.0075 0.5743 -0.0120 -0.6652 -0.0073 -0.0168 0.0122 -0.0157 -0.0010 -0.0000 -0.0024 -0.0077 ( 61.64%) -0.7851* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0034 -0.0202 0.0240 -0.0003 480. (0.01062) BD*( 1) C 22 - H 31 ( 38.33%) 0.6191* C 22 s( 22.41%)p 3.46( 77.56%)d 0.00( 0.03%) -0.0001 0.4734 -0.0038 -0.6710 0.0121 -0.2536 -0.0112 0.5106 -0.0039 0.0060 -0.0135 -0.0051 0.0086 -0.0008 ( 61.67%) -0.7853* H 31 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0230 0.0100 -0.0182 481. (0.01689) BD*( 1) C 23 - C 24 ( 49.83%) 0.7059* C 23 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) -0.0003 -0.5287 -0.0070 0.5886 0.0161 0.1984 0.0110 -0.5775 0.0178 -0.0058 0.0167 0.0039 -0.0061 -0.0063 ( 50.17%) -0.7083* C 24 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.05%) -0.0003 -0.5245 -0.0069 -0.6054 0.0136 -0.1939 0.0099 0.5651 0.0265 -0.0071 0.0165 0.0057 -0.0095 -0.0031 482. (0.01310) BD*( 1) C 23 - H 28 ( 38.52%) 0.6206* C 23 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%) -0.0001 0.4719 -0.0083 0.4449 -0.0084 -0.7256 0.0043 -0.2283 -0.0168 -0.0141 -0.0042 0.0056 -0.0041 -0.0077 ( 61.48%) -0.7841* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 -0.0150 0.0261 0.0085 483. (0.01337) BD*( 1) C 23 - H 32 ( 38.51%) 0.6205* C 23 s( 22.70%)p 3.40( 77.27%)d 0.00( 0.03%) -0.0001 0.4764 -0.0049 -0.3886 0.0093 0.3006 -0.0147 -0.7287 0.0000 -0.0053 0.0112 -0.0085 0.0005 0.0089 ( 61.49%) -0.7842* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0135 -0.0102 0.0260 484. (0.01126) BD*( 1) C 24 - H 33 ( 38.21%) 0.6182* C 24 s( 22.62%)p 3.42( 77.35%)d 0.00( 0.03%) -0.0001 0.4756 -0.0009 -0.4351 -0.0064 -0.7147 0.0174 -0.2704 0.0035 0.0120 0.0050 0.0077 -0.0062 -0.0065 ( 61.79%) -0.7861* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0163 0.0246 0.0095 485. (0.01599) BD*( 1) C 24 - H 34 ( 38.55%) 0.6209* C 24 s( 22.15%)p 3.51( 77.82%)d 0.00( 0.04%) -0.0001 0.4705 -0.0105 -0.5870 -0.0170 0.6571 -0.0169 0.0340 -0.0091 -0.0155 -0.0007 0.0021 -0.0030 -0.0099 ( 61.45%) -0.7839* H 34 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0037 0.0218 -0.0223 0.0000 486. (0.06133) BD*( 1) C 37 - C 38 ( 51.83%) 0.7199* C 37 s( 40.67%)p 1.46( 59.28%)d 0.00( 0.05%) 0.0001 0.6366 -0.0379 0.1997 0.0254 0.6832 -0.0267 -0.2909 -0.0077 0.0078 0.0010 -0.0126 -0.0155 -0.0088 ( 48.17%) -0.6941* C 38 s( 25.64%)p 2.90( 74.30%)d 0.00( 0.06%) 0.0002 0.5063 0.0040 -0.2506 0.0191 -0.7599 -0.0123 0.3198 0.0001 0.0110 -0.0028 -0.0151 -0.0128 -0.0065 487. (0.10028) BD*( 1) C 37 - O 53 ( 70.14%) 0.8375* C 37 s( 26.85%)p 2.71( 72.82%)d 0.01( 0.33%) -0.0001 0.5180 0.0139 -0.5172 -0.0204 -0.0424 -0.0361 0.6752 0.0367 -0.0018 -0.0445 0.0024 0.0238 0.0267 ( 29.86%) -0.5464* O 53 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) -0.0001 0.5841 0.0026 0.4855 0.0050 0.0311 -0.0077 -0.6490 -0.0046 0.0065 -0.0203 -0.0094 0.0059 0.0115 488. (0.02108) BD*( 1) C 37 - O 54 ( 67.37%) 0.8208* C 37 s( 32.31%)p 2.09( 67.49%)d 0.01( 0.20%) -0.0002 0.5659 0.0535 0.2719 0.0073 -0.7229 -0.0587 -0.2732 -0.0149 -0.0226 -0.0037 0.0236 -0.0261 -0.0160 ( 32.63%) -0.5712* O 54 s( 44.68%)p 1.24( 55.23%)d 0.00( 0.09%) 0.0000 0.6682 0.0176 -0.2262 -0.0050 0.6404 0.0137 0.3013 0.0086 -0.0142 -0.0046 0.0182 -0.0156 -0.0076 489. (0.21114) BD*( 2) C 37 - O 54 ( 70.44%) 0.8393* C 37 s( 0.03%)p99.99( 99.39%)d22.59( 0.59%) 0.0001 0.0156 -0.0040 -0.7822 0.0348 -0.0493 -0.0102 -0.6147 0.0191 0.0515 0.0068 0.0413 -0.0228 0.0308 ( 29.56%) -0.5437* O 54 s( 0.03%)p99.99( 99.83%)d 4.58( 0.14%) -0.0000 0.0176 0.0001 -0.7972 -0.0038 -0.0166 -0.0032 -0.6020 -0.0051 -0.0260 -0.0043 -0.0201 0.0099 -0.0149 490. (0.01628) BD*( 1) C 38 - C 40 ( 48.66%) 0.6976* C 38 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) -0.0001 -0.5309 -0.0068 0.6468 -0.0160 -0.4200 -0.0158 0.3495 0.0165 0.0096 -0.0094 0.0046 -0.0088 0.0085 ( 51.34%) -0.7165* C 40 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) -0.0004 -0.5139 -0.0084 -0.6325 -0.0230 0.4382 -0.0111 -0.3774 0.0114 0.0143 -0.0127 0.0106 -0.0052 0.0049 491. (0.00924) BD*( 1) C 38 - H 43 ( 36.96%) 0.6079* C 38 s( 23.64%)p 3.23( 76.33%)d 0.00( 0.02%) 0.0002 -0.4862 0.0002 -0.6312 -0.0024 0.1324 -0.0079 0.5891 -0.0147 0.0046 0.0123 -0.0047 -0.0067 -0.0009 ( 63.04%) -0.7940* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0240 -0.0066 -0.0202 492. (0.01256) BD*( 1) C 38 - H 47 ( 37.96%) 0.6161* C 38 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) 0.0002 -0.4736 0.0067 -0.3459 -0.0241 -0.4769 -0.0026 -0.6539 0.0145 -0.0033 -0.0086 -0.0096 0.0021 -0.0112 ( 62.04%) -0.7877* H 47 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0019 0.0157 0.0179 0.0212 493. (0.02228) BD*( 1) C 39 - C 41 ( 49.61%) 0.7043* C 39 s( 31.30%)p 2.19( 68.66%)d 0.00( 0.04%) -0.0002 -0.5594 -0.0008 0.5824 0.0170 -0.2960 -0.0089 0.5088 -0.0232 0.0083 -0.0152 0.0078 -0.0056 -0.0029 ( 50.39%) -0.7099* C 41 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.05%) -0.0002 -0.5119 -0.0120 -0.6250 0.0032 0.3370 0.0019 -0.4823 -0.0226 0.0120 -0.0158 0.0076 -0.0089 0.0003 494. (0.02099) BD*( 1) C 39 - H 45 ( 39.97%) 0.6322* C 39 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 -0.4997 0.0170 -0.6574 0.0066 -0.5499 0.0023 -0.1182 -0.0309 -0.0170 -0.0029 -0.0015 -0.0053 0.0080 ( 60.03%) -0.7748* H 45 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0043 0.0227 0.0207 0.0068 495. (0.01202) BD*( 1) C 39 - H 48 ( 38.42%) 0.6198* C 39 s( 24.85%)p 3.02( 75.11%)d 0.00( 0.04%) -0.0001 0.4985 0.0035 -0.3167 0.0216 -0.2389 -0.0051 0.7702 -0.0118 0.0056 -0.0078 -0.0096 0.0010 0.0136 ( 61.58%) -0.7847* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 0.0126 0.0087 -0.0283 496. (0.03133) BD*( 1) C 39 - O 53 ( 70.01%) 0.8367* C 39 s( 18.81%)p 4.30( 80.88%)d 0.02( 0.31%) 0.0000 0.4329 0.0264 0.3559 0.0052 -0.7401 -0.0467 -0.3630 0.0170 -0.0329 -0.0178 0.0315 -0.0234 -0.0139 ( 29.99%) -0.5476* O 53 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0002 0.5498 0.0009 -0.3104 -0.0057 0.7160 -0.0090 0.2964 0.0131 -0.0085 -0.0023 0.0043 -0.0200 -0.0116 497. (0.01576) BD*( 1) C 40 - C 42 ( 49.33%) 0.7023* C 40 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) -0.0002 -0.5336 -0.0051 0.7634 0.0112 0.2505 -0.0118 -0.2619 0.0221 -0.0092 0.0100 0.0049 -0.0119 0.0065 ( 50.67%) -0.7118* C 42 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.05%) -0.0002 -0.5228 -0.0082 -0.7822 0.0036 -0.2547 -0.0129 0.2199 0.0290 -0.0101 0.0075 0.0028 -0.0150 0.0080 498. (0.01391) BD*( 1) C 40 - H 44 ( 38.62%) 0.6214* C 40 s( 22.59%)p 3.42( 77.37%)d 0.00( 0.03%) 0.0001 -0.4753 0.0063 -0.1083 -0.0007 -0.8568 -0.0003 -0.1660 0.0183 -0.0047 -0.0001 -0.0060 0.0141 0.0077 ( 61.38%) -0.7835* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0034 0.0035 0.0307 0.0041 499. (0.01117) BD*( 1) C 40 - H 49 ( 38.24%) 0.6184* C 40 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) -0.0001 0.4736 -0.0046 0.0652 -0.0009 -0.1018 0.0162 -0.8721 0.0056 -0.0000 -0.0022 0.0045 -0.0008 0.0171 ( 61.76%) -0.7859* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0025 -0.0022 0.0025 0.0309 500. (0.01640) BD*( 1) C 41 - C 42 ( 49.84%) 0.7060* C 41 s( 27.88%)p 2.59( 72.08%)d 0.00( 0.04%) -0.0003 -0.5280 -0.0062 -0.1833 0.0242 0.0427 -0.0055 0.8275 0.0070 0.0026 0.0100 -0.0012 -0.0021 -0.0169 ( 50.16%) -0.7082* C 42 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.04%) -0.0003 -0.5234 -0.0064 0.1373 0.0309 -0.0698 -0.0046 -0.8372 0.0003 0.0002 0.0039 -0.0031 -0.0016 -0.0205 501. (0.01350) BD*( 1) C 41 - H 46 ( 38.87%) 0.6235* C 41 s( 22.16%)p 3.51( 77.80%)d 0.00( 0.03%) 0.0001 -0.4707 0.0086 0.1100 0.0188 -0.8434 0.0067 -0.2327 -0.0024 0.0007 -0.0001 -0.0100 0.0143 0.0056 ( 61.13%) -0.7819* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0060 0.0297 0.0072 502. (0.01538) BD*( 1) C 41 - H 50 ( 36.74%) 0.6061* C 41 s( 23.71%)p 3.22( 76.26%)d 0.00( 0.03%) -0.0001 0.4869 -0.0059 -0.7500 0.0037 -0.4150 0.0180 0.1658 0.0009 0.0120 -0.0050 -0.0028 0.0059 -0.0081 ( 63.26%) -0.7954* H 50 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0053 0.0279 0.0182 -0.0058 503. (0.01093) BD*( 1) C 42 - H 51 ( 38.10%) 0.6172* C 42 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) -0.0001 0.4738 -0.0007 -0.5951 0.0032 0.4823 -0.0185 -0.4337 0.0002 -0.0110 0.0100 -0.0083 0.0019 -0.0026 ( 61.90%) -0.7868* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0219 -0.0154 0.0157 504. (0.01786) BD*( 1) C 42 - H 52 ( 37.66%) 0.6137* C 42 s( 22.71%)p 3.40( 77.25%)d 0.00( 0.03%) -0.0001 0.4765 -0.0113 -0.1168 -0.0223 -0.8346 0.0103 -0.2480 -0.0128 0.0019 0.0017 0.0080 -0.0145 -0.0081 ( 62.34%) -0.7896* H 52 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0052 0.0086 0.0305 0.0081 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 123.9 257.7 126.0 257.4 2.1 55.6 80.6 2.4 2. BD ( 1) C 1 - O 7 22.1 182.0 20.2 169.1 5.0 -- -- -- 3. BD ( 1) C 1 - O 8 108.2 53.9 109.3 67.6 13.0 76.7 219.7 14.6 4. BD ( 2) C 1 - O 8 108.2 53.9 73.8 341.4 79.3 68.5 321.7 81.5 5. BD ( 1) C 2 - C 3 135.6 215.8 137.1 213.4 2.2 42.7 38.3 2.4 6. BD ( 1) C 2 - O 7 108.8 58.1 -- -- -- 72.2 239.5 1.7 7. BD ( 1) C 2 - C 13 36.9 152.0 36.5 149.0 1.8 -- -- -- 8. BD ( 1) C 2 - H 18 74.9 314.2 74.3 316.6 2.4 -- -- -- 9. BD ( 1) C 3 - O 5 157.0 358.1 161.3 350.8 5.1 -- -- -- 10. BD ( 1) C 3 - O 6 79.5 205.8 85.3 192.9 14.1 103.9 41.9 16.0 11. BD ( 2) C 3 - O 6 79.5 205.8 77.6 285.7 78.0 80.2 307.1 80.9 12. BD ( 1) C 4 - O 5 80.3 204.1 -- -- -- 98.2 23.6 1.6 13. BD ( 1) C 4 - C 9 168.4 73.7 170.0 78.7 1.9 12.6 255.8 1.0 14. BD ( 1) C 4 - H 17 75.0 315.2 75.6 312.9 2.3 -- -- -- 15. BD ( 1) C 9 - H 10 104.4 136.6 106.6 136.6 2.2 -- -- -- 16. BD ( 1) C 9 - H 11 102.6 23.0 104.8 23.0 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 121.3 260.4 123.1 260.4 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 105.4 134.4 103.3 134.4 2.1 -- -- -- 19. BD ( 1) C 13 - H 15 67.3 238.8 65.5 237.6 2.1 -- -- -- 20. BD ( 1) C 13 - H 16 46.4 32.1 45.0 33.5 1.8 -- -- -- 21. BD ( 1) C 19 - C 20 63.9 280.1 61.3 278.9 2.8 117.2 101.0 1.3 22. BD ( 1) C 19 - O 35 159.9 20.2 159.2 31.2 3.9 -- -- -- 23. BD ( 1) C 19 - O 36 63.0 120.2 64.6 116.7 3.6 116.9 304.0 3.4 24. BD ( 2) C 19 - O 36 63.0 120.2 109.2 196.7 87.3 111.6 200.5 88.4 26. BD ( 1) C 20 - H 25 20.4 162.1 19.6 166.5 1.7 -- -- -- 27. BD ( 1) C 20 - H 29 87.1 351.7 85.6 351.2 1.6 -- -- -- 28. BD ( 1) C 21 - C 23 109.6 225.7 110.8 224.2 1.8 71.7 46.5 1.5 29. BD ( 1) C 21 - H 27 52.8 328.5 52.5 330.4 1.6 -- -- -- 30. BD ( 1) C 21 - H 30 138.7 41.2 137.7 43.3 1.7 -- -- -- 32. BD ( 1) C 22 - C 24 157.2 154.9 -- -- -- 22.9 331.8 1.2 35. BD ( 1) C 23 - C 24 47.5 198.1 48.8 199.1 1.6 133.7 17.3 1.3 36. BD ( 1) C 23 - H 28 104.9 302.2 106.2 301.2 1.6 -- -- -- 39. BD ( 1) C 24 - H 34 87.9 132.3 88.4 133.3 1.2 -- -- -- 40. BD ( 1) C 37 - C 38 111.6 73.7 113.3 71.1 3.0 -- -- -- 41. BD ( 1) C 37 - O 53 37.2 181.9 37.4 188.3 3.9 -- -- -- 42. BD ( 1) C 37 - O 54 112.0 290.4 109.1 289.7 2.9 65.9 109.5 2.2 43. BD ( 2) C 37 - O 54 112.0 290.4 128.5 184.6 88.0 127.2 181.4 89.2 45. BD ( 1) C 38 - H 43 131.3 346.7 131.7 348.9 1.6 -- -- -- 46. BD ( 1) C 38 - H 47 42.0 53.0 43.5 52.3 1.5 -- -- -- 47. BD ( 1) C 39 - C 41 125.4 151.8 125.8 153.0 1.1 -- -- -- 48. BD ( 1) C 39 - H 45 81.0 41.4 80.1 40.1 1.6 -- -- -- 49. BD ( 1) C 39 - H 48 27.1 215.9 26.8 219.6 1.7 -- -- -- 51. BD ( 1) C 40 - C 42 73.5 197.8 -- -- -- 106.8 19.0 1.2 54. BD ( 1) C 41 - C 42 168.3 341.2 168.9 346.8 1.3 12.4 156.1 1.3 55. BD ( 1) C 41 - H 46 74.2 97.2 74.5 98.8 1.5 -- -- -- 56. BD ( 1) C 41 - H 50 79.5 209.4 78.8 208.0 1.5 -- -- -- 58. BD ( 1) C 42 - H 52 106.4 261.1 107.3 260.4 1.1 -- -- -- 85. LP ( 1) O 5 -- -- 141.7 219.8 -- -- -- -- 86. LP ( 2) O 5 -- -- 79.0 295.6 -- -- -- -- 87. LP ( 1) O 6 -- -- 80.3 206.2 -- -- -- -- 88. LP ( 2) O 6 -- -- 15.9 75.5 -- -- -- -- 89. LP ( 1) O 7 -- -- 50.1 81.3 -- -- -- -- 90. LP ( 2) O 7 -- -- 109.5 155.0 -- -- -- -- 91. LP ( 1) O 8 -- -- 106.8 54.5 -- -- -- -- 92. LP ( 2) O 8 -- -- 153.6 283.4 -- -- -- -- 93. LP ( 1) O 35 -- -- 119.7 99.1 -- -- -- -- 94. LP ( 2) O 35 -- -- 69.9 20.6 -- -- -- -- 95. LP ( 1) O 36 -- -- 62.5 120.5 -- -- -- -- 96. LP ( 2) O 36 -- -- 35.8 257.6 -- -- -- -- 97. LP ( 1) O 53 -- -- 65.1 252.3 -- -- -- -- 98. LP ( 2) O 53 -- -- 52.1 5.3 -- -- -- -- 99. LP ( 1) O 54 -- -- 112.0 290.4 -- -- -- -- 100. LP ( 2) O 54 -- -- 134.0 44.2 -- -- -- -- 448. BD*( 1) C 1 - O 7 22.1 182.0 20.2 169.1 5.0 -- -- -- 450. BD*( 2) C 1 - O 8 108.2 53.9 73.8 341.4 79.3 68.5 321.7 81.5 457. BD*( 2) C 3 - O 6 79.5 205.8 77.6 285.7 78.0 80.2 307.1 80.9 468. BD*( 1) C 19 - O 35 159.9 20.2 159.2 31.2 3.9 -- -- -- 470. BD*( 2) C 19 - O 36 63.0 120.2 109.2 196.7 87.3 111.6 200.5 88.4 487. BD*( 1) C 37 - O 53 37.2 181.9 37.4 188.3 3.9 -- -- -- 489. BD*( 2) C 37 - O 54 112.0 290.4 128.5 184.6 88.0 127.2 181.4 89.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 /111. RY*( 2) C 2 0.62 1.62 0.028 1. BD ( 1) C 1 - C 4 /138. RY*( 2) O 5 0.52 2.15 0.030 1. BD ( 1) C 1 - C 4 /155. RY*( 1) O 7 0.53 2.10 0.030 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.35 2.05 0.047 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.37 1.55 0.041 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.02 1.45 0.034 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.58 1.09 0.022 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 1.02 1.24 0.032 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.27 1.31 0.049 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.23 1.89 0.043 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.53 1.76 0.027 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 0.97 1.51 0.034 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.04 1.51 0.035 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.66 1.81 0.049 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.06 1.62 0.038 3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.24 1.50 0.052 3. BD ( 1) C 1 - O 8 /458. BD*( 1) C 4 - O 5 0.58 1.50 0.027 4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.30 0.82 0.039 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.46 1.02 0.035 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.64 1.63 0.029 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.58 2.10 0.031 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.26 2.07 0.046 5. BD ( 1) C 2 - C 3 /156. RY*( 2) O 7 0.53 2.17 0.030 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.38 1.54 0.041 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 1.01 1.24 0.032 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.03 1.44 0.034 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.56 1.09 0.022 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.20 1.31 0.048 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 0.98 2.32 0.043 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.15 2.31 0.046 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 3.77 1.61 0.070 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.33 1.60 0.041 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 1.20 1.03 0.033 6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.62 1.48 0.044 7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.57 1.39 0.042 7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 1.28 2.07 0.046 7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.90 1.18 0.053 7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.23 1.17 0.034 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 0.83 1.25 0.029 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.59 1.19 0.059 8. BD ( 1) C 2 - H 18 /122. RY*( 4) C 3 0.53 1.85 0.028 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.76 1.35 0.029 8. BD ( 1) C 2 - H 18 /448. BD*( 1) C 1 - O 7 0.70 1.07 0.025 8. BD ( 1) C 2 - H 18 /452. BD*( 1) C 2 - O 7 0.55 0.94 0.020 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.93 1.29 0.045 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 6.33 0.72 0.063 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.60 1.18 0.059 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.14 1.90 0.042 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.52 1.77 0.027 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.07 1.52 0.036 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 0.88 1.52 0.033 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.61 1.83 0.049 10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.02 1.62 0.037 10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.28 1.49 0.053 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.39 0.83 0.040 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.37 1.03 0.034 11. BD ( 2) C 3 - O 6 /457. BD*( 2) C 3 - O 6 0.56 0.61 0.017 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 0.99 2.31 0.043 12. BD ( 1) C 4 - O 5 /122. RY*( 4) C 3 0.58 2.16 0.032 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.17 2.30 0.046 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.35 1.61 0.042 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 1.01 1.03 0.030 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 3.88 1.60 0.070 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.62 1.48 0.044 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.60 1.36 0.042 13. BD ( 1) C 4 - C 9 /137. RY*( 1) O 5 1.31 2.06 0.047 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.26 1.17 0.035 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.53 1.18 0.059 13. BD ( 1) C 4 - C 9 /450. BD*( 2) C 1 - O 8 0.57 0.84 0.020 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.86 1.18 0.053 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 0.82 1.25 0.029 14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.59 1.79 0.029 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.70 1.34 0.028 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.60 1.31 0.041 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 6.55 0.72 0.064 14. BD ( 1) C 4 - H 17 /455. BD*( 1) C 3 - O 5 0.79 1.07 0.026 14. BD ( 1) C 4 - H 17 /458. BD*( 1) C 4 - O 5 0.57 0.94 0.021 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.58 1.17 0.058 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.78 0.90 0.024 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 4.36 1.11 0.062 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 6.72 0.91 0.070 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.65 1.03 0.063 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.82 0.91 0.024 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.68 0.91 0.022 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 4.33 1.10 0.062 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 6.72 0.91 0.070 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.77 1.03 0.064 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.89 0.91 0.026 59. CR ( 1) C 1 /129. RY*( 2) C 4 0.80 11.19 0.085 59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.52 10.65 0.115 60. CR ( 1) C 2 /120. RY*( 2) C 3 0.80 11.66 0.086 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.12 11.14 0.100 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 1.06 10.72 0.098 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.16 10.59 0.100 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.76 11.18 0.083 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.55 10.65 0.116 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.81 11.67 0.087 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.11 11.15 0.099 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 1.07 10.73 0.098 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.20 10.59 0.102 63. CR ( 1) O 5 /120. RY*( 2) C 3 2.04 20.50 0.183 63. CR ( 1) O 5 /123. RY*( 5) C 3 0.58 20.28 0.097 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.50 19.98 0.155 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.75 19.67 0.327 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.67 19.45 0.104 65. CR ( 1) O 7 /102. RY*( 2) C 1 1.94 20.51 0.179 65. CR ( 1) O 7 /105. RY*( 5) C 1 0.68 20.25 0.105 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.50 20.00 0.155 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.83 19.63 0.329 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.68 19.44 0.105 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.66 11.04 0.076 67. CR ( 1) C 9 /182. RY*( 1) H 10 0.52 10.71 0.067 67. CR ( 1) C 9 /186. RY*( 1) H 11 0.51 10.71 0.066 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.71 11.03 0.079 68. CR ( 1) C 13 /203. RY*( 1) H 14 0.61 10.78 0.072 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.43 2.03 0.063 85. LP ( 1) O 5 /123. RY*( 5) C 3 1.40 1.80 0.045 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.87 1.51 0.059 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 3.61 1.09 0.056 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.79 1.09 0.083 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.73 1.32 0.054 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.21 1.12 0.033 85. LP ( 1) O 5 /462. BD*( 1) C 9 - H 11 0.74 1.20 0.027 86. LP ( 2) O 5 /121. RY*( 3) C 3 3.52 1.97 0.078 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.57 1.79 0.030 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 3.13 0.85 0.047 86. LP ( 2) O 5 /456. BD*( 1) C 3 - O 6 0.88 1.07 0.029 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 60.67 0.51 0.157 86. LP ( 2) O 5 /459. BD*( 1) C 4 - C 9 0.70 0.88 0.023 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 6.87 0.93 0.075 87. LP ( 1) O 6 /119. RY*( 1) C 3 17.42 1.43 0.141 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 2.83 1.21 0.053 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.17 1.23 0.034 88. LP ( 2) O 6 /120. RY*( 2) C 3 3.86 1.73 0.076 88. LP ( 2) O 6 /122. RY*( 4) C 3 1.95 1.58 0.052 88. LP ( 2) O 6 /151. RY*( 6) O 6 0.60 3.38 0.042 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 23.93 0.79 0.125 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.90 0.67 0.022 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 39.51 0.80 0.161 88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.71 0.66 0.020 89. LP ( 1) O 7 /102. RY*( 2) C 1 2.32 2.04 0.062 89. LP ( 1) O 7 /105. RY*( 5) C 1 1.31 1.78 0.044 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.92 1.54 0.060 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.59 1.09 0.082 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.60 1.33 0.053 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 3.50 1.09 0.056 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.22 1.12 0.033 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.74 1.20 0.027 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.38 1.96 0.076 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.55 1.80 0.030 90. LP ( 2) O 7 /449. BD*( 1) C 1 - O 8 0.52 1.09 0.022 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 58.43 0.51 0.154 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 3.41 0.85 0.049 90. LP ( 2) O 7 /453. BD*( 1) C 2 - C 13 0.59 0.88 0.021 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 7.13 0.92 0.076 91. LP ( 1) O 8 /101. RY*( 1) C 1 18.79 1.40 0.145 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 3.02 1.21 0.055 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.14 1.21 0.034 92. LP ( 2) O 8 /102. RY*( 2) C 1 4.05 1.73 0.078 92. LP ( 2) O 8 /104. RY*( 4) C 1 1.60 1.51 0.046 92. LP ( 2) O 8 /105. RY*( 5) C 1 0.79 1.47 0.032 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 24.96 0.78 0.127 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 41.95 0.78 0.164 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.71 0.66 0.020 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 1.00 0.65 0.023 448. BD*( 1) C 1 - O 7 /102. RY*( 2) C 1 1.67 0.95 0.150 448. BD*( 1) C 1 - O 7 /104. RY*( 4) C 1 0.93 0.72 0.101 448. BD*( 1) C 1 - O 7 /107. RY*( 7) C 1 0.72 1.02 0.108 448. BD*( 1) C 1 - O 7 /160. RY*( 6) O 7 0.87 2.42 0.183 448. BD*( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.32 0.03 0.023 448. BD*( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 4.43 0.03 0.042 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.58 1.45 0.135 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.54 1.29 0.076 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.48 1.11 0.116 450. BD*( 2) C 1 - O 8 /449. BD*( 1) C 1 - O 8 3.39 0.58 0.120 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.99 0.21 0.053 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 0.93 0.41 0.053 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.66 1.46 0.136 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.57 1.29 0.076 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.26 1.27 0.112 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.25 0.22 0.056 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.93 0.42 0.052 457. BD*( 2) C 3 - O 6 /456. BD*( 1) C 3 - O 6 4.31 0.57 0.130 from unit 1 to unit 2 5. BD ( 1) C 2 - C 3 /285. RY*( 1) H 27 0.24 1.45 0.017 10. BD ( 1) C 3 - O 6 /285. RY*( 1) H 27 0.09 1.86 0.012 11. BD ( 2) C 3 - O 6 /285. RY*( 1) H 27 0.20 1.20 0.014 11. BD ( 2) C 3 - O 6 /293. RY*( 1) H 29 0.22 1.19 0.014 11. BD ( 2) C 3 - O 6 /473. BD*( 1) C 20 - H 29 0.52 1.09 0.021 11. BD ( 2) C 3 - O 6 /475. BD*( 1) C 21 - H 27 0.60 1.09 0.023 87. LP ( 1) O 6 /293. RY*( 1) H 29 0.06 1.45 0.008 87. LP ( 1) O 6 /473. BD*( 1) C 20 - H 29 1.57 1.35 0.041 87. LP ( 1) O 6 /475. BD*( 1) C 21 - H 27 0.66 1.36 0.027 88. LP ( 2) O 6 /473. BD*( 1) C 20 - H 29 0.15 0.92 0.011 88. LP ( 2) O 6 /475. BD*( 1) C 21 - H 27 0.54 0.93 0.021 457. BD*( 2) C 3 - O 6 /285. RY*( 1) H 27 0.10 0.58 0.021 457. BD*( 2) C 3 - O 6 /293. RY*( 1) H 29 0.09 0.58 0.020 457. BD*( 2) C 3 - O 6 /473. BD*( 1) C 20 - H 29 0.14 0.47 0.022 457. BD*( 2) C 3 - O 6 /475. BD*( 1) C 21 - H 27 0.06 0.48 0.015 from unit 1 to unit 3 1. BD ( 1) C 1 - C 4 /439. RY*( 2) O 54 0.10 2.10 0.013 from unit 2 to unit 1 27. BD ( 1) C 20 - H 29 /457. BD*( 2) C 3 - O 6 0.09 0.67 0.007 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.62 1.87 0.031 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 0.96 1.59 0.035 21. BD ( 1) C 19 - C 20 /318. RY*( 2) O 35 0.51 2.12 0.029 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.51 2.04 0.050 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.07 1.44 0.035 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.72 1.19 0.026 21. BD ( 1) C 19 - C 20 /473. BD*( 1) C 20 - H 29 0.53 1.30 0.023 21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.67 1.08 0.024 21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.19 1.29 0.035 22. BD ( 1) C 19 - O 35 /241. RY*( 1) C 21 0.72 2.14 0.035 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 0.90 1.78 0.036 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.52 2.68 0.033 22. BD ( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.94 1.57 0.034 22. BD ( 1) C 19 - O 35 /476. BD*( 1) C 21 - H 30 0.60 1.58 0.028 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.75 1.83 0.051 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.95 1.66 0.036 23. BD ( 1) C 19 - O 36 /471. BD*( 1) C 20 - C 22 0.60 1.63 0.028 23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.26 1.53 0.053 24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.55 0.55 0.016 24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.80 0.91 0.036 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.78 1.03 0.038 25. BD ( 1) C 20 - C 22 /227. RY*( 5) C 19 1.02 1.67 0.037 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.61 1.73 0.029 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 2.01 1.39 0.047 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 2.71 0.77 0.043 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.62 1.24 0.025 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.78 1.25 0.028 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.61 1.15 0.024 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.16 1.24 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.83 1.23 0.029 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.23 1.03 0.078 26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.87 1.29 0.030 26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 2.49 1.05 0.046 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.70 1.13 0.025 27. BD ( 1) C 20 - H 29 /226. RY*( 4) C 19 0.54 2.03 0.030 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.70 1.56 0.030 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 2.18 1.29 0.047 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 7.52 0.67 0.066 27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.97 1.05 0.029 27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.63 1.13 0.024 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.47 1.14 0.037 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.05 1.75 0.038 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.82 2.20 0.038 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.62 1.15 0.024 28. BD ( 1) C 21 - C 23 /476. BD*( 1) C 21 - H 30 0.56 1.28 0.024 28. BD ( 1) C 21 - C 23 /481. BD*( 1) C 23 - C 24 0.84 1.18 0.028 28. BD ( 1) C 21 - C 23 /483. BD*( 1) C 23 - H 32 0.53 1.26 0.023 28. BD ( 1) C 21 - C 23 /484. BD*( 1) C 24 - H 33 2.21 1.26 0.047 29. BD ( 1) C 21 - H 27 /259. RY*( 1) C 23 0.74 1.58 0.031 29. BD ( 1) C 21 - H 27 /472. BD*( 1) C 20 - H 25 0.54 1.17 0.022 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.59 0.94 0.021 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.44 1.15 0.056 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 3.88 1.04 0.058 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 4.09 1.07 0.059 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 1.15 2.17 0.045 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 1.24 2.48 0.050 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.37 1.61 0.066 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.47 1.44 0.041 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.37 1.56 0.041 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.14 1.67 0.039 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.59 1.14 0.023 32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.24 1.26 0.035 32. BD ( 1) C 22 - C 24 /473. BD*( 1) C 20 - H 29 0.57 1.26 0.024 32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.54 1.25 0.023 32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.75 1.16 0.026 32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 2.04 1.24 0.045 32. BD ( 1) C 22 - C 24 /484. BD*( 1) C 24 - H 33 0.68 1.25 0.026 33. BD ( 1) C 22 - H 26 /467. BD*( 1) C 19 - C 20 2.66 1.06 0.048 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 4.02 1.12 0.060 34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.73 1.55 0.030 34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.63 1.67 0.029 34. BD ( 1) C 22 - H 31 /467. BD*( 1) C 19 - C 20 0.88 1.06 0.028 34. BD ( 1) C 22 - H 31 /472. BD*( 1) C 20 - H 25 0.66 1.14 0.025 34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 1.74 1.14 0.040 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 4.95 1.05 0.064 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 1.00 1.83 0.038 35. BD ( 1) C 23 - C 24 /250. RY*( 1) C 22 1.44 1.67 0.044 35. BD ( 1) C 23 - C 24 /474. BD*( 1) C 21 - C 23 0.69 1.16 0.025 35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 2.04 1.26 0.045 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.76 1.03 0.025 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.72 1.16 0.026 35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.89 1.24 0.043 35. BD ( 1) C 23 - C 24 /482. BD*( 1) C 23 - H 28 0.60 1.23 0.024 35. BD ( 1) C 23 - C 24 /484. BD*( 1) C 24 - H 33 0.58 1.25 0.024 36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.54 0.92 0.069 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.52 1.13 0.056 37. BD ( 1) C 23 - H 32 /269. RY*( 2) C 24 0.71 1.67 0.031 37. BD ( 1) C 23 - H 32 /475. BD*( 1) C 21 - H 27 3.36 1.15 0.056 37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.60 1.05 0.062 38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.59 1.42 0.026 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.11 1.03 0.065 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.44 1.05 0.061 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.62 1.56 0.028 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.70 0.67 0.020 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.07 1.13 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 3.80 1.12 0.058 69. CR ( 1) C 19 /233. RY*( 2) C 20 0.80 11.18 0.085 69. CR ( 1) C 19 /468. BD*( 1) C 19 - O 35 0.52 10.76 0.068 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.44 10.65 0.111 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.63 10.83 0.074 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.76 11.44 0.084 70. CR ( 1) C 20 /293. RY*( 1) H 29 0.67 10.85 0.076 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.52 10.89 0.067 71. CR ( 1) C 21 /261. RY*( 3) C 23 0.75 11.33 0.082 71. CR ( 1) C 21 /285. RY*( 1) H 27 0.68 10.91 0.077 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.07 10.68 0.098 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.31 10.58 0.106 72. CR ( 1) C 22 /235. RY*( 4) C 20 0.78 11.46 0.085 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.82 11.05 0.085 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.89 11.08 0.089 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.54 11.05 0.069 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.71 11.16 0.079 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.80 11.43 0.086 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.54 20.36 0.204 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.55 20.55 0.095 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.16 19.87 0.136 76. CR ( 1) O 36 /223. RY*( 1) C 19 6.81 19.63 0.328 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.66 19.46 0.103 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.24 1.89 0.070 93. LP ( 1) O 35 /242. RY*( 2) C 21 2.22 1.40 0.050 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.61 1.10 0.082 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.08 1.33 0.057 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.60 1.10 0.023 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.59 1.20 0.050 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.03 1.19 0.044 94. LP ( 2) O 35 /225. RY*( 3) C 19 3.09 1.93 0.072 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.70 1.81 0.033 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.95 1.86 0.039 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 61.56 0.48 0.154 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.45 0.86 0.070 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.33 0.96 0.053 94. LP ( 2) O 35 /476. BD*( 1) C 21 - H 30 0.55 0.96 0.021 94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.74 0.93 0.025 95. LP ( 1) O 36 /223. RY*( 1) C 19 18.40 1.40 0.144 95. LP ( 1) O 36 /224. RY*( 2) C 19 0.68 2.02 0.033 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 2.71 1.23 0.052 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 1.22 1.20 0.035 96. LP ( 2) O 36 /224. RY*( 2) C 19 4.01 1.59 0.074 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.11 1.77 0.057 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 21.39 0.80 0.120 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 41.25 0.77 0.161 96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.80 0.67 0.021 468. BD*( 1) C 19 - O 35 /224. RY*( 2) C 19 1.85 0.82 0.143 468. BD*( 1) C 19 - O 35 /226. RY*( 4) C 19 0.65 1.00 0.098 468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 1.03 0.99 0.124 468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.65 1.59 0.125 468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 0.93 2.00 0.168 468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 3.62 0.03 0.034 468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 1.08 0.12 0.042 468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.76 0.13 0.035 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.64 1.45 0.134 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.70 1.33 0.085 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.40 1.14 0.112 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.17 0.36 0.055 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.78 0.47 0.052 from unit 2 to unit 3 21. BD ( 1) C 19 - C 20 /371. RY*( 1) C 41 0.05 1.70 0.008 21. BD ( 1) C 19 - C 20 /417. RY*( 1) H 50 0.16 1.32 0.013 21. BD ( 1) C 19 - C 20 /425. RY*( 1) H 52 0.06 1.37 0.008 24. BD ( 2) C 19 - O 36 /417. RY*( 1) H 50 0.07 1.04 0.008 24. BD ( 2) C 19 - O 36 /502. BD*( 1) C 41 - H 50 0.17 1.04 0.012 30. BD ( 1) C 21 - H 30 /425. RY*( 1) H 52 0.08 1.23 0.009 93. LP ( 1) O 35 /425. RY*( 1) H 52 0.05 1.26 0.007 93. LP ( 1) O 35 /504. BD*( 1) C 42 - H 52 0.81 1.19 0.028 94. LP ( 2) O 35 /504. BD*( 1) C 42 - H 52 0.22 0.95 0.013 95. LP ( 1) O 36 /417. RY*( 1) H 50 0.17 1.33 0.014 95. LP ( 1) O 36 /502. BD*( 1) C 41 - H 50 0.94 1.33 0.032 96. LP ( 2) O 36 /501. BD*( 1) C 41 - H 46 0.06 0.86 0.007 96. LP ( 2) O 36 /502. BD*( 1) C 41 - H 50 0.68 0.91 0.023 468. BD*( 1) C 19 - O 35 /504. BD*( 1) C 42 - H 52 0.16 0.12 0.016 from unit 3 to unit 1 40. BD ( 1) C 37 - C 38 /203. RY*( 1) H 14 0.07 1.35 0.009 42. BD ( 1) C 37 - O 54 /131. RY*( 4) C 4 0.05 2.39 0.010 43. BD ( 2) C 37 - O 54 /156. RY*( 2) O 7 0.05 1.86 0.009 43. BD ( 2) C 37 - O 54 /165. RY*( 2) O 8 0.07 1.68 0.010 43. BD ( 2) C 37 - O 54 /448. BD*( 1) C 1 - O 7 0.16 0.91 0.011 43. BD ( 2) C 37 - O 54 /449. BD*( 1) C 1 - O 8 0.07 1.15 0.008 43. BD ( 2) C 37 - O 54 /450. BD*( 2) C 1 - O 8 0.57 0.57 0.017 43. BD ( 2) C 37 - O 54 /457. BD*( 2) C 3 - O 6 0.09 0.57 0.007 97. LP ( 1) O 53 /203. RY*( 1) H 14 0.08 1.23 0.009 97. LP ( 1) O 53 /464. BD*( 1) C 13 - H 14 0.41 1.18 0.020 98. LP ( 2) O 53 /464. BD*( 1) C 13 - H 14 0.22 0.95 0.013 99. LP ( 1) O 54 /104. RY*( 4) C 1 0.06 1.93 0.010 99. LP ( 1) O 54 /105. RY*( 5) C 1 0.12 1.89 0.013 99. LP ( 1) O 54 /123. RY*( 5) C 3 0.13 1.92 0.014 99. LP ( 1) O 54 /182. RY*( 1) H 10 0.07 1.29 0.008 99. LP ( 1) O 54 /448. BD*( 1) C 1 - O 7 0.10 1.20 0.010 99. LP ( 1) O 54 /450. BD*( 2) C 1 - O 8 0.93 0.86 0.026 99. LP ( 1) O 54 /455. BD*( 1) C 3 - O 5 0.19 1.21 0.014 99. LP ( 1) O 54 /457. BD*( 2) C 3 - O 6 0.76 0.86 0.024 99. LP ( 1) O 54 /458. BD*( 1) C 4 - O 5 0.07 1.08 0.008 99. LP ( 1) O 54 /460. BD*( 1) C 4 - H 17 0.13 1.28 0.011 99. LP ( 1) O 54 /461. BD*( 1) C 9 - H 10 0.15 1.31 0.012 100. LP ( 2) O 54 /182. RY*( 1) H 10 0.06 0.86 0.007 100. LP ( 2) O 54 /449. BD*( 1) C 1 - O 8 0.07 1.02 0.008 100. LP ( 2) O 54 /450. BD*( 2) C 1 - O 8 0.10 0.44 0.006 100. LP ( 2) O 54 /455. BD*( 1) C 3 - O 5 0.06 0.79 0.006 100. LP ( 2) O 54 /456. BD*( 1) C 3 - O 6 0.10 1.00 0.009 100. LP ( 2) O 54 /457. BD*( 2) C 3 - O 6 0.64 0.43 0.015 100. LP ( 2) O 54 /461. BD*( 1) C 9 - H 10 0.12 0.89 0.010 487. BD*( 1) C 37 - O 53 /464. BD*( 1) C 13 - H 14 0.12 0.11 0.014 489. BD*( 2) C 37 - O 54 /450. BD*( 2) C 1 - O 8 1.14 0.02 0.009 489. BD*( 2) C 37 - O 54 /457. BD*( 2) C 3 - O 6 0.33 0.02 0.004 from unit 3 to unit 2 43. BD ( 2) C 37 - O 54 /474. BD*( 1) C 21 - C 23 0.07 0.95 0.007 56. BD ( 1) C 41 - H 50 /223. RY*( 1) C 19 0.05 1.22 0.007 97. LP ( 1) O 53 /470. BD*( 2) C 19 - O 36 0.15 0.73 0.010 98. LP ( 2) O 53 /470. BD*( 2) C 19 - O 36 0.09 0.49 0.006 within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.66 1.84 0.031 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 1.02 1.60 0.036 40. BD ( 1) C 37 - C 38 /429. RY*( 1) O 53 0.52 2.20 0.030 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.65 2.09 0.053 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.06 1.44 0.035 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.78 1.19 0.027 40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.66 1.08 0.024 40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.45 1.29 0.039 41. BD ( 1) C 37 - O 53 /353. RY*( 1) C 39 0.96 2.12 0.040 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 0.61 1.83 0.030 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.54 2.70 0.034 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.92 1.59 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.54 1.59 0.026 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.77 1.85 0.051 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.96 1.66 0.036 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.35 1.53 0.054 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.58 0.55 0.017 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.84 0.91 0.037 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.66 1.00 0.036 44. BD ( 1) C 38 - C 40 /339. RY*( 5) C 37 0.91 1.79 0.036 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.64 1.74 0.030 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.56 1.16 0.023 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.77 1.38 0.044 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 3.49 0.77 0.049 44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.66 1.25 0.026 44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.66 1.22 0.025 44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.61 1.16 0.024 44. BD ( 1) C 38 - C 40 /503. BD*( 1) C 42 - H 51 2.10 1.25 0.046 45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.84 1.25 0.029 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 7.00 1.03 0.077 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.85 1.28 0.030 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.82 1.06 0.049 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.65 1.14 0.024 46. BD ( 1) C 38 - H 47 /338. RY*( 4) C 37 0.56 2.05 0.030 46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.72 1.57 0.030 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 2.82 1.29 0.054 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 6.26 0.67 0.061 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.56 1.07 0.022 46. BD ( 1) C 38 - H 47 /498. BD*( 1) C 40 - H 44 0.51 1.14 0.022 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.87 1.15 0.042 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.01 1.76 0.038 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 0.67 2.16 0.034 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.52 1.15 0.022 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.61 1.28 0.025 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.77 1.19 0.027 47. BD ( 1) C 39 - C 41 /502. BD*( 1) C 41 - H 50 0.58 1.29 0.024 47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.12 1.27 0.046 48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.88 1.58 0.033 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.79 0.95 0.024 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 2.83 1.20 0.052 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.10 1.05 0.060 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 3.93 1.08 0.058 50. BD ( 1) C 39 - O 53 /335. RY*( 1) C 37 0.51 1.57 0.025 50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.12 2.15 0.044 50. BD ( 1) C 39 - O 53 /338. RY*( 4) C 37 0.54 2.36 0.032 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 1.16 2.46 0.048 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.46 1.60 0.067 50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.32 1.45 0.039 51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.30 1.51 0.040 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.10 1.66 0.038 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.61 1.13 0.023 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.51 1.25 0.039 51. BD ( 1) C 40 - C 42 /498. BD*( 1) C 40 - H 44 0.56 1.23 0.023 51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.56 1.24 0.024 51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.68 1.17 0.025 51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 1.78 1.28 0.043 51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.64 1.25 0.025 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 3.04 1.05 0.051 52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.54 1.11 0.022 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.75 1.15 0.059 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.79 1.60 0.032 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.62 1.60 0.028 53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.52 1.05 0.021 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.59 1.14 0.023 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 2.36 1.11 0.046 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 5.01 1.06 0.065 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 0.71 1.78 0.032 54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.33 1.66 0.042 54. BD ( 1) C 41 - C 42 /493. BD*( 1) C 39 - C 41 0.61 1.15 0.024 54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 1.88 1.25 0.043 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.83 1.01 0.026 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.68 1.16 0.025 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.93 1.24 0.044 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.59 1.22 0.024 54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.61 1.27 0.025 54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.60 1.24 0.024 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.62 0.91 0.069 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.35 1.14 0.055 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.78 1.59 0.032 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.56 1.10 0.056 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 5.03 1.04 0.065 56. BD ( 1) C 41 - H 50 /500. BD*( 1) C 41 - C 42 0.54 1.04 0.021 57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.61 1.42 0.026 57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.35 1.01 0.066 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.86 1.04 0.063 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.68 1.54 0.029 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.76 0.65 0.021 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.20 1.11 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 4.02 1.11 0.060 77. CR ( 1) C 37 /345. RY*( 2) C 38 1.02 11.14 0.095 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.48 10.65 0.113 78. CR ( 1) C 38 /335. RY*( 1) C 37 0.69 10.85 0.078 78. CR ( 1) C 38 /336. RY*( 2) C 37 0.74 11.43 0.083 78. CR ( 1) C 38 /365. RY*( 4) C 40 0.54 11.67 0.071 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.53 10.88 0.068 79. CR ( 1) C 39 /373. RY*( 3) C 41 1.01 11.15 0.095 79. CR ( 1) C 39 /487. BD*( 1) C 37 - O 53 1.09 10.69 0.099 79. CR ( 1) C 39 /496. BD*( 1) C 39 - O 53 1.34 10.58 0.107 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.88 11.35 0.089 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.85 11.04 0.086 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.96 11.13 0.092 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.64 11.02 0.075 81. CR ( 1) C 41 /417. RY*( 1) H 50 0.58 10.76 0.071 82. CR ( 1) C 42 /363. RY*( 2) C 40 0.51 11.02 0.067 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.66 11.21 0.077 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.56 11.64 0.072 82. CR ( 1) C 42 /425. RY*( 1) H 52 0.52 10.81 0.067 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.64 20.35 0.208 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.51 20.56 0.091 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.25 19.92 0.141 84. CR ( 1) O 54 /335. RY*( 1) C 37 6.70 19.66 0.326 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.66 19.47 0.103 97. LP ( 1) O 53 /336. RY*( 2) C 37 3.30 1.87 0.071 97. LP ( 1) O 53 /354. RY*( 2) C 39 2.48 1.44 0.054 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.88 1.10 0.083 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.30 1.32 0.059 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.85 1.10 0.027 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.29 1.16 0.046 97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.11 1.20 0.045 98. LP ( 2) O 53 /337. RY*( 3) C 37 3.25 1.94 0.075 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.67 1.78 0.032 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.85 1.97 0.038 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 64.57 0.47 0.156 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.09 0.86 0.068 98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 4.12 0.93 0.058 98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.57 0.94 0.022 99. LP ( 1) O 54 /335. RY*( 1) C 37 17.51 1.42 0.141 99. LP ( 1) O 54 /336. RY*( 2) C 37 0.81 2.01 0.036 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.80 1.23 0.053 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.07 1.21 0.033 100. LP ( 2) O 54 /336. RY*( 2) C 37 3.79 1.58 0.071 100. LP ( 2) O 54 /338. RY*( 4) C 37 2.26 1.79 0.059 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 20.66 0.81 0.118 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 39.63 0.78 0.159 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.82 0.67 0.022 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.81 0.80 0.142 487. BD*( 1) C 37 - O 53 /338. RY*( 4) C 37 0.70 1.01 0.104 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 0.90 1.00 0.119 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.63 1.62 0.127 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.97 1.99 0.175 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 4.35 0.03 0.034 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.07 0.12 0.043 487. BD*( 1) C 37 - O 53 /492. BD*( 1) C 38 - H 47 0.62 0.09 0.027 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.75 0.09 0.029 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.68 1.46 0.134 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.74 1.31 0.086 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 0.84 1.24 0.089 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.32 0.36 0.058 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.75 0.45 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98442 -0.76240 463(v),173(v),164(v),459(g) 449(g),111(r),452(v),155(v) 138(v),439(r) 2. BD ( 1) C 1 - O 7 1.99234 -1.02951 111(v),459(v),453(v),195(r) 3. BD ( 1) C 1 - O 8 1.99442 -1.17638 452(v),101(g),447(g),458(v) 4. BD ( 2) C 1 - O 8 1.98929 -0.50018 458(v),460(v),450(g) 5. BD ( 1) C 2 - C 3 1.98385 -0.76457 466(v),194(v),146(v),456(g) 453(g),129(r),137(v),458(v) 156(v),285(r) 6. BD ( 1) C 2 - O 7 1.98257 -0.92346 449(v),465(v),456(v),457(v) 106(v),102(v) 7. BD ( 1) C 2 - C 13 1.97959 -0.72730 455(v),448(v),119(v),155(v) 451(g),454(g) 8. BD ( 1) C 2 - H 18 1.96137 -0.61597 457(v),464(v),456(v),195(v) 448(v),452(g),122(v) 9. BD ( 1) C 3 - O 5 1.99251 -1.04068 129(v),453(v),459(v),174(r) 10. BD ( 1) C 3 - O 6 1.99418 -1.17137 458(v),119(g),451(g),285(r) 11. BD ( 2) C 3 - O 6 1.98734 -0.50822 452(v),454(v),457(g),475(r) 473(r),293(r),285(r) 12. BD ( 1) C 4 - O 5 1.98268 -0.92363 456(v),462(v),449(v),124(v) 450(v),120(v),122(v) 13. BD ( 1) C 4 - C 9 1.97920 -0.72685 448(v),455(v),101(v),137(v) 447(g),460(g),450(v) 14. BD ( 1) C 4 - H 17 1.96153 -0.61585 450(v),461(v),449(v),455(v) 174(v),104(v),458(g) 15. BD ( 1) C 9 - H 10 1.98611 -0.58250 460(v),458(v) 16. BD ( 1) C 9 - H 11 1.97967 -0.58638 458(v) 17. BD ( 1) C 9 - H 12 1.98498 -0.58762 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98618 -0.58290 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.97977 -0.58665 452(v) 20. BD ( 1) C 13 - H 16 1.98455 -0.58688 451(v),452(v) 59. CR ( 1) C 1 1.99924 -10.32423 452(v),129(v) 60. CR ( 1) C 2 1.99899 -10.26932 452(g),196(v),448(v),120(v) 61. CR ( 1) C 3 1.99924 -10.32826 458(v),111(v) 62. CR ( 1) C 4 1.99899 -10.26918 458(g),455(v),175(v),102(v) 63. CR ( 1) O 5 1.99970 -19.11388 120(v),128(v),123(v) 64. CR ( 1) O 6 1.99975 -19.00687 119(v),451(v) 65. CR ( 1) O 7 1.99971 -19.11165 102(v),110(v),105(v) 66. CR ( 1) O 8 1.99977 -18.99551 101(v),447(v) 67. CR ( 1) C 9 1.99934 -10.17493 129(v),182(v),186(v) 68. CR ( 1) C 13 1.99934 -10.17480 111(v),203(v) 85. LP ( 1) O 5 1.95554 -0.64253 451(v),447(v),128(v),456(v) 120(v),123(v),459(v),462(r) 86. LP ( 2) O 5 1.79371 -0.40223 457(v),460(v),121(v),447(v) 456(v),459(v),126(v) 87. LP ( 1) O 6 1.96993 -0.76954 119(v),451(v),473(r),455(v) 475(r),293(r) 88. LP ( 2) O 6 1.84782 -0.34157 455(v),451(v),120(v),122(v) 452(r),458(r),151(g),475(r) 473(r) 89. LP ( 1) O 7 1.95576 -0.64308 447(v),451(v),110(v),449(v) 102(v),105(v),453(v),465(r) 457(r) 90. LP ( 2) O 7 1.80329 -0.40159 450(v),454(v),103(v),451(v) 453(v),108(v),449(v) 91. LP ( 1) O 8 1.97510 -0.76433 101(v),447(v),448(v) 92. LP ( 2) O 8 1.84072 -0.33321 448(v),447(v),102(v),104(v) 458(r),105(v),452(r) 101. RY*( 1) C 1 0.02119 0.63744 102. RY*( 2) C 1 0.01206 1.40125 103. RY*( 3) C 1 0.00665 1.56053 104. RY*( 4) C 1 0.00404 1.17226 105. RY*( 5) C 1 0.00370 1.13935 106. RY*( 6) C 1 0.00245 1.39095 107. RY*( 7) C 1 0.00088 1.46953 108. RY*( 8) C 1 0.00039 1.40270 109. RY*( 9) C 1 0.00010 1.90061 110. RY*( 1) C 2 0.00436 0.89281 111. RY*( 2) C 2 0.00271 0.85612 112. RY*( 3) C 2 0.00224 1.41142 113. RY*( 4) C 2 0.00185 1.17454 114. RY*( 5) C 2 0.00119 1.63147 115. RY*( 6) C 2 0.00088 1.66482 116. RY*( 7) C 2 0.00066 1.73757 117. RY*( 8) C 2 0.00023 1.67384 118. RY*( 9) C 2 0.00017 1.81679 119. RY*( 1) C 3 0.02002 0.66016 120. RY*( 2) C 3 0.01185 1.38608 121. RY*( 3) C 3 0.00697 1.56909 122. RY*( 4) C 3 0.00411 1.23733 123. RY*( 5) C 3 0.00354 1.16125 124. RY*( 6) C 3 0.00239 1.37481 125. RY*( 7) C 3 0.00092 1.45522 126. RY*( 8) C 3 0.00039 1.39035 127. RY*( 9) C 3 0.00007 1.89587 128. RY*( 1) C 4 0.00436 0.87032 129. RY*( 2) C 4 0.00270 0.86242 130. RY*( 3) C 4 0.00227 1.44211 131. RY*( 4) C 4 0.00171 1.20349 132. RY*( 5) C 4 0.00113 1.63125 133. RY*( 6) C 4 0.00088 1.68310 134. RY*( 7) C 4 0.00064 1.66879 135. RY*( 8) C 4 0.00022 1.70981 136. RY*( 9) C 4 0.00016 1.76571 137. RY*( 1) O 5 0.00304 1.33524 138. RY*( 2) O 5 0.00237 1.38937 139. RY*( 3) O 5 0.00130 2.01125 140. RY*( 4) O 5 0.00070 2.01021 141. RY*( 5) O 5 0.00016 2.83111 142. RY*( 6) O 5 0.00005 2.85769 143. RY*( 7) O 5 0.00004 3.05255 144. RY*( 8) O 5 0.00002 2.82414 145. RY*( 9) O 5 0.00001 2.79198 146. RY*( 1) O 6 0.00196 1.30634 147. RY*( 2) O 6 0.00066 1.37158 148. RY*( 3) O 6 0.00046 2.11606 149. RY*( 4) O 6 0.00017 1.23761 150. RY*( 5) O 6 0.00004 3.28190 151. RY*( 6) O 6 0.00001 3.03991 152. RY*( 7) O 6 0.00001 2.77101 153. RY*( 8) O 6 0.00001 2.89418 154. RY*( 9) O 6 0.00001 2.91915 155. RY*( 1) O 7 0.00293 1.34139 156. RY*( 2) O 7 0.00249 1.40260 157. RY*( 3) O 7 0.00129 2.03656 158. RY*( 4) O 7 0.00067 1.95418 159. RY*( 5) O 7 0.00016 2.83790 160. RY*( 6) O 7 0.00006 2.87390 161. RY*( 7) O 7 0.00004 3.02565 162. RY*( 8) O 7 0.00001 2.81296 163. RY*( 9) O 7 0.00002 2.80518 164. RY*( 1) O 8 0.00193 1.28722 165. RY*( 2) O 8 0.00067 1.21460 166. RY*( 3) O 8 0.00042 2.18519 167. RY*( 4) O 8 0.00014 1.16923 168. RY*( 5) O 8 0.00004 3.22656 169. RY*( 6) O 8 0.00000 2.86528 170. RY*( 7) O 8 0.00000 2.94046 171. RY*( 8) O 8 0.00000 2.97664 172. RY*( 9) O 8 0.00001 2.86079 173. RY*( 1) C 9 0.00433 0.78395 174. RY*( 2) C 9 0.00289 0.72743 175. RY*( 3) C 9 0.00067 0.87966 176. RY*( 4) C 9 0.00015 1.23508 177. RY*( 5) C 9 0.00011 1.84088 178. RY*( 6) C 9 0.00007 1.75980 179. RY*( 7) C 9 0.00001 1.89578 180. RY*( 8) C 9 0.00002 1.80266 181. RY*( 9) C 9 0.00001 1.78951 182. RY*( 1) H 10 0.00266 0.53135 183. RY*( 2) H 10 0.00019 1.80988 184. RY*( 3) H 10 0.00013 1.80553 185. RY*( 4) H 10 0.00004 2.24224 186. RY*( 1) H 11 0.00167 0.53566 187. RY*( 2) H 11 0.00021 1.79303 188. RY*( 3) H 11 0.00015 1.73599 189. RY*( 4) H 11 0.00004 2.21601 190. RY*( 1) H 12 0.00158 0.52023 191. RY*( 2) H 12 0.00020 1.79503 192. RY*( 3) H 12 0.00014 1.79781 193. RY*( 4) H 12 0.00003 2.16354 194. RY*( 1) C 13 0.00447 0.77954 195. RY*( 2) C 13 0.00296 0.73180 196. RY*( 3) C 13 0.00065 0.87055 197. RY*( 4) C 13 0.00018 1.18460 198. RY*( 5) C 13 0.00012 1.85268 199. RY*( 6) C 13 0.00007 1.83050 200. RY*( 7) C 13 0.00002 1.95048 201. RY*( 8) C 13 0.00001 1.77609 202. RY*( 9) C 13 0.00002 1.78570 203. RY*( 1) H 14 0.00384 0.60852 204. RY*( 2) H 14 0.00019 1.81724 205. RY*( 3) H 14 0.00013 1.85039 206. RY*( 4) H 14 0.00005 2.22609 207. RY*( 1) H 15 0.00160 0.54329 208. RY*( 2) H 15 0.00021 1.79819 209. RY*( 3) H 15 0.00015 1.74209 210. RY*( 4) H 15 0.00004 2.20972 211. RY*( 1) H 16 0.00157 0.52012 212. RY*( 2) H 16 0.00019 1.80020 213. RY*( 3) H 16 0.00014 1.80097 214. RY*( 4) H 16 0.00004 2.16631 215. RY*( 1) H 17 0.00292 0.44903 216. RY*( 2) H 17 0.00020 1.82351 217. RY*( 3) H 17 0.00010 1.96116 218. RY*( 4) H 17 0.00003 2.19926 219. RY*( 1) H 18 0.00305 0.44915 220. RY*( 2) H 18 0.00020 1.82542 221. RY*( 3) H 18 0.00009 1.97305 222. RY*( 4) H 18 0.00003 2.19389 447. BD*( 1) C 1 - C 4 0.08420 0.44353 448. BD*( 1) C 1 - O 7 0.10090 0.44924 219(r),451(v),447(g),459(v) 452(g),102(g),458(v),453(v) 104(g),160(g),107(g) 449. BD*( 1) C 1 - O 8 0.02340 0.68922 450. BD*( 2) C 1 - O 8 0.19368 0.10862 449(g),457(r),458(v),103(g) 165(g),460(v),489(r),108(g) 451. BD*( 1) C 2 - C 3 0.08241 0.44457 452. BD*( 1) C 2 - O 7 0.04398 0.32479 453. BD*( 1) C 2 - C 13 0.01108 0.47789 454. BD*( 1) C 2 - H 18 0.02811 0.52131 455. BD*( 1) C 3 - O 5 0.09500 0.45809 456. BD*( 1) C 3 - O 6 0.02642 0.67267 457. BD*( 2) C 3 - O 6 0.20341 0.10504 456(g),450(r),452(v),121(g) 147(g),454(v),126(g),489(r) 473(r),285(r),293(r),475(r) 458. BD*( 1) C 4 - O 5 0.04473 0.32153 459. BD*( 1) C 4 - C 9 0.01101 0.47756 460. BD*( 1) C 4 - H 17 0.02741 0.52331 461. BD*( 1) C 9 - H 10 0.00781 0.55665 462. BD*( 1) C 9 - H 11 0.00456 0.55432 463. BD*( 1) C 9 - H 12 0.00594 0.54941 464. BD*( 1) C 13 - H 14 0.00932 0.56439 465. BD*( 1) C 13 - H 15 0.00448 0.55197 466. BD*( 1) C 13 - H 16 0.00591 0.54910 ------------------------------- Total Lewis 74.80248 ( 98.4155%) Valence non-Lewis 1.01376 ( 1.3338%) Rydberg non-Lewis 0.19061 ( 0.2508%) ------------------------------- Total unit 1 76.00685 (100.0000%) Charge unit 1 -0.00685 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98649 -0.72259 326(v),479(v),469(g),251(v) 471(g),477(v),241(r),473(g) 318(v),417(r),425(r),371(r) 22. BD ( 1) C 19 - O 35 1.99305 -0.99062 472(v),242(v),241(v),476(v) 245(v) 23. BD ( 1) C 19 - O 36 1.99467 -1.17062 477(v),223(g),467(g),471(v) 24. BD ( 2) C 19 - O 36 1.99030 -0.44678 471(v),473(v),470(g),502(r) 417(r) 25. BD ( 1) C 20 - C 22 1.97508 -0.66660 470(v),484(v),469(v),227(v) 473(g),472(g),478(g),268(v) 26. BD ( 1) C 20 - H 25 1.97520 -0.56538 468(v),478(v),469(v),223(v) 480(v) 27. BD ( 1) C 20 - H 29 1.96280 -0.56694 470(v),469(v),480(v),478(v) 250(v),479(v),226(v),457(r) 28. BD ( 1) C 21 - C 23 1.98706 -0.69337 484(v),268(v),481(g),317(v) 468(v),476(g),483(g) 29. BD ( 1) C 21 - H 27 1.98513 -0.58821 483(v),259(v),477(g),472(r) 30. BD ( 1) C 21 - H 30 1.98187 -0.58288 481(v),468(v),425(r) 31. BD ( 1) C 21 - O 35 1.98838 -0.88805 469(v),482(v),228(v),224(v) 32. BD ( 1) C 22 - C 24 1.98491 -0.67665 483(v),233(v),472(v),259(v) 481(g),484(g),471(g),473(v) 480(g) 33. BD ( 1) C 22 - H 26 1.98126 -0.56302 485(v),467(v) 34. BD ( 1) C 22 - H 31 1.97917 -0.56202 481(v),473(v),467(v),232(v) 472(v),269(v) 35. BD ( 1) C 23 - C 24 1.98221 -0.67552 476(v),480(v),250(v),241(v) 477(v),478(g),474(g),482(g) 484(g) 36. BD ( 1) C 23 - H 28 1.97293 -0.56472 477(v),485(v) 37. BD ( 1) C 23 - H 32 1.97992 -0.56502 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97745 -0.56253 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97740 -0.56070 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99927 -10.29752 477(v),233(v),468(g) 70. CR ( 1) C 20 1.99916 -10.16535 224(v),293(v),223(v),469(v) 71. CR ( 1) C 21 1.99913 -10.22273 477(g),468(v),261(v),285(v) 72. CR ( 1) C 22 1.99929 -10.16887 270(v),235(v) 73. CR ( 1) C 23 1.99926 -10.16338 244(v),270(v) 74. CR ( 1) C 24 1.99927 -10.16281 262(v),252(v) 75. CR ( 1) O 35 1.99972 -19.08499 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99976 -18.97122 223(v),467(v) 93. LP ( 1) O 35 1.95720 -0.60890 467(v),224(v),469(v),475(v) 242(v),476(v),504(r),474(v) 425(r) 94. LP ( 2) O 35 1.80389 -0.37079 470(v),474(v),475(v),225(v) 243(v),482(r),230(v),476(v) 504(r) 95. LP ( 1) O 36 1.97036 -0.73868 223(v),467(v),468(v),502(r) 224(v),417(r) 96. LP ( 2) O 36 1.85374 -0.31103 468(v),467(v),224(v),226(v) 477(r),502(r),501(r) 223. RY*( 1) C 19 0.02102 0.66278 224. RY*( 2) C 19 0.01298 1.27742 225. RY*( 3) C 19 0.00644 1.56083 226. RY*( 4) C 19 0.00372 1.46184 227. RY*( 5) C 19 0.00334 1.00653 228. RY*( 6) C 19 0.00245 1.58795 229. RY*( 7) C 19 0.00113 1.45514 230. RY*( 8) C 19 0.00042 1.44273 231. RY*( 9) C 19 0.00006 1.96092 232. RY*( 1) C 20 0.00332 0.98619 233. RY*( 2) C 20 0.00259 0.87997 234. RY*( 3) C 20 0.00100 1.19911 235. RY*( 4) C 20 0.00057 1.28957 236. RY*( 5) C 20 0.00030 1.64396 237. RY*( 6) C 20 0.00012 1.88651 238. RY*( 7) C 20 0.00007 1.83870 239. RY*( 8) C 20 0.00004 1.79735 240. RY*( 9) C 20 0.00004 1.88478 241. RY*( 1) C 21 0.00406 1.14961 242. RY*( 2) C 21 0.00388 0.78993 243. RY*( 3) C 21 0.00192 1.48902 244. RY*( 4) C 21 0.00156 0.91201 245. RY*( 5) C 21 0.00093 1.69274 246. RY*( 6) C 21 0.00037 1.85437 247. RY*( 7) C 21 0.00026 1.79244 248. RY*( 8) C 21 0.00009 1.58560 249. RY*( 9) C 21 0.00002 1.90153 250. RY*( 1) C 22 0.00510 0.99591 251. RY*( 2) C 22 0.00238 0.86810 252. RY*( 3) C 22 0.00114 1.00186 253. RY*( 4) C 22 0.00065 1.52007 254. RY*( 5) C 22 0.00041 1.64412 255. RY*( 6) C 22 0.00014 1.75375 256. RY*( 7) C 22 0.00002 1.89389 257. RY*( 8) C 22 0.00002 1.75250 258. RY*( 9) C 22 0.00002 1.77290 259. RY*( 1) C 23 0.00443 0.99572 260. RY*( 2) C 23 0.00205 0.85333 261. RY*( 3) C 23 0.00115 1.11002 262. RY*( 4) C 23 0.00088 1.26685 263. RY*( 5) C 23 0.00029 1.65479 264. RY*( 6) C 23 0.00012 1.87794 265. RY*( 7) C 23 0.00008 1.75865 266. RY*( 8) C 23 0.00002 1.90660 267. RY*( 9) C 23 0.00002 1.75315 268. RY*( 1) C 24 0.00444 1.05965 269. RY*( 2) C 24 0.00175 1.10884 270. RY*( 3) C 24 0.00098 0.88470 271. RY*( 4) C 24 0.00057 1.50014 272. RY*( 5) C 24 0.00031 1.54728 273. RY*( 6) C 24 0.00017 1.80756 274. RY*( 7) C 24 0.00005 1.91220 275. RY*( 8) C 24 0.00002 1.76744 276. RY*( 9) C 24 0.00002 1.68361 277. RY*( 1) H 25 0.00236 0.49895 278. RY*( 2) H 25 0.00019 1.83367 279. RY*( 3) H 25 0.00011 1.87543 280. RY*( 4) H 25 0.00004 2.24434 281. RY*( 1) H 26 0.00238 0.51312 282. RY*( 2) H 26 0.00017 1.89156 283. RY*( 3) H 26 0.00014 1.79964 284. RY*( 4) H 26 0.00004 2.25464 285. RY*( 1) H 27 0.00552 0.68772 286. RY*( 2) H 27 0.00021 1.92678 287. RY*( 3) H 27 0.00014 2.02282 288. RY*( 4) H 27 0.00005 2.11311 289. RY*( 1) H 28 0.00217 0.51759 290. RY*( 2) H 28 0.00018 1.90057 291. RY*( 3) H 28 0.00015 1.78471 292. RY*( 4) H 28 0.00004 2.23776 293. RY*( 1) H 29 0.00272 0.68137 294. RY*( 2) H 29 0.00021 1.95488 295. RY*( 3) H 29 0.00018 1.83282 296. RY*( 4) H 29 0.00007 2.27505 297. RY*( 1) H 30 0.00161 0.48221 298. RY*( 2) H 30 0.00020 1.89569 299. RY*( 3) H 30 0.00011 1.88479 300. RY*( 4) H 30 0.00003 2.16196 301. RY*( 1) H 31 0.00193 0.51567 302. RY*( 2) H 31 0.00020 1.85881 303. RY*( 3) H 31 0.00014 1.80959 304. RY*( 4) H 31 0.00004 2.24259 305. RY*( 1) H 32 0.00251 0.50075 306. RY*( 2) H 32 0.00019 1.88403 307. RY*( 3) H 32 0.00012 1.79460 308. RY*( 4) H 32 0.00004 2.24495 309. RY*( 1) H 33 0.00191 0.49904 310. RY*( 2) H 33 0.00020 1.85125 311. RY*( 3) H 33 0.00013 1.81697 312. RY*( 4) H 33 0.00004 2.25389 313. RY*( 1) H 34 0.00244 0.54632 314. RY*( 2) H 34 0.00019 1.85730 315. RY*( 3) H 34 0.00012 1.79185 316. RY*( 4) H 34 0.00004 2.27091 317. RY*( 1) O 35 0.00228 1.51036 318. RY*( 2) O 35 0.00196 1.39376 319. RY*( 3) O 35 0.00127 2.04937 320. RY*( 4) O 35 0.00033 2.29497 321. RY*( 5) O 35 0.00017 2.83746 322. RY*( 6) O 35 0.00009 2.46366 323. RY*( 7) O 35 0.00002 2.95324 324. RY*( 8) O 35 0.00001 2.86324 325. RY*( 9) O 35 0.00002 2.89805 326. RY*( 1) O 36 0.00212 1.32056 327. RY*( 2) O 36 0.00067 1.25028 328. RY*( 3) O 36 0.00034 2.19629 329. RY*( 4) O 36 0.00016 1.28138 330. RY*( 5) O 36 0.00004 3.26440 331. RY*( 6) O 36 0.00000 2.85722 332. RY*( 7) O 36 0.00000 2.89266 333. RY*( 8) O 36 0.00001 2.93329 334. RY*( 9) O 36 0.00001 3.00265 467. BD*( 1) C 19 - C 20 0.06243 0.49310 468. BD*( 1) C 19 - O 35 0.10445 0.46048 471(v),477(g),467(g),224(g) 229(g),472(v),322(g),319(g) 226(g),475(v),504(r),487(r) 409(r) 469. BD*( 1) C 19 - O 36 0.01992 0.72105 470. BD*( 2) C 19 - O 36 0.20399 0.10777 225(g),327(g),471(v),473(v) 230(g) 471. BD*( 1) C 20 - C 22 0.01635 0.46330 472. BD*( 1) C 20 - H 25 0.00922 0.57839 473. BD*( 1) C 20 - H 29 0.01544 0.57846 474. BD*( 1) C 21 - C 23 0.02252 0.48834 475. BD*( 1) C 21 - H 27 0.02304 0.58618 476. BD*( 1) C 21 - H 30 0.01224 0.58453 477. BD*( 1) C 21 - O 35 0.03030 0.35666 478. BD*( 1) C 22 - C 24 0.01533 0.48480 479. BD*( 1) C 22 - H 26 0.01364 0.56481 480. BD*( 1) C 22 - H 31 0.01062 0.56884 481. BD*( 1) C 23 - C 24 0.01689 0.48494 482. BD*( 1) C 23 - H 28 0.01310 0.55514 483. BD*( 1) C 23 - H 32 0.01337 0.56385 484. BD*( 1) C 24 - H 33 0.01126 0.56949 485. BD*( 1) C 24 - H 34 0.01599 0.56060 ------------------------------- Total Lewis 61.23533 ( 98.7600%) Valence non-Lewis 0.63011 ( 1.0162%) Rydberg non-Lewis 0.13872 ( 0.2237%) ------------------------------- Total unit 2 62.00416 (100.0000%) Charge unit 2 -0.00416 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98621 -0.73910 438(v),498(v),488(g),363(v) 490(g),496(v),353(r),429(v) 203(r) 41. BD ( 1) C 37 - O 53 1.99309 -1.01195 353(v),491(v),354(v),357(v) 495(v) 42. BD ( 1) C 37 - O 54 1.99422 -1.18363 496(v),335(g),486(g),131(r) 43. BD ( 2) C 37 - O 54 1.98813 -0.46082 490(v),492(v),489(g),450(r) 448(r),457(r),449(r),165(r) 474(r),156(r) 44. BD ( 1) C 38 - C 40 1.97311 -0.67855 489(v),503(v),488(v),339(v) 491(g),492(g),380(v),497(g) 486(g) 45. BD ( 1) C 38 - H 43 1.97545 -0.57949 487(v),497(v),488(v),335(v) 499(v) 46. BD ( 1) C 38 - H 47 1.96563 -0.58510 489(v),488(v),499(v),362(v) 497(v),338(v),498(v) 47. BD ( 1) C 39 - C 41 1.98734 -0.69755 503(v),380(v),500(g),429(v) 495(g),502(g),487(v) 48. BD ( 1) C 39 - H 45 1.98682 -0.60475 502(v),371(v),496(g) 49. BD ( 1) C 39 - H 48 1.98247 -0.59492 487(v),500(v) 50. BD ( 1) C 39 - O 53 1.98806 -0.90201 488(v),501(v),340(v),336(v) 338(v),335(v) 51. BD ( 1) C 40 - C 42 1.98521 -0.68037 502(v),491(v),345(v),371(v) 500(g),503(g),490(g),499(g) 498(g) 52. BD ( 1) C 40 - H 44 1.98110 -0.57244 504(v),486(v),492(v) 53. BD ( 1) C 40 - H 49 1.97885 -0.56866 500(v),492(v),344(v),381(v) 491(v),486(v) 54. BD ( 1) C 41 - C 42 1.98184 -0.67322 499(v),495(v),362(v),496(v) 353(v),497(g),502(g),493(g) 503(g),501(g) 55. BD ( 1) C 41 - H 46 1.97249 -0.56442 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97715 -0.55623 497(v),494(v),381(v),500(g) 57. BD ( 1) C 42 - H 51 1.97570 -0.55931 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97565 -0.55617 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99927 -10.31264 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99918 -10.18094 336(v),335(v),488(v),365(v) 79. CR ( 1) C 39 1.99916 -10.23887 496(g),487(v),373(v) 80. CR ( 1) C 40 1.99928 -10.17670 347(v),382(v) 81. CR ( 1) C 41 1.99925 -10.16004 356(v),382(v),417(v) 82. CR ( 1) C 42 1.99926 -10.16012 364(v),374(v),425(v),363(v) 83. CR ( 1) O 53 1.99971 -19.09923 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99974 -18.99176 335(v),486(v) 97. LP ( 1) O 53 1.95559 -0.61930 486(v),336(v),488(v),354(v) 494(v),495(v),493(v),464(r) 470(r),203(r) 98. LP ( 2) O 53 1.79606 -0.38425 489(v),493(v),494(v),337(v) 355(v),342(v),501(r),464(r) 470(r) 99. LP ( 1) O 54 1.96563 -0.75406 335(v),486(v),487(v),450(r) 457(r),336(v),455(r),461(r) 123(r),460(r),105(r),448(r) 458(r),182(r),104(r) 100. LP ( 2) O 54 1.85629 -0.32877 487(v),486(v),336(v),338(v) 496(r),457(r),461(r),456(r) 450(r),449(r),455(r),182(r) 335. RY*( 1) C 37 0.02105 0.67016 336. RY*( 2) C 37 0.01278 1.25151 337. RY*( 3) C 37 0.00671 1.55176 338. RY*( 4) C 37 0.00366 1.46165 339. RY*( 5) C 37 0.00350 1.10783 340. RY*( 6) C 37 0.00249 1.55428 341. RY*( 7) C 37 0.00111 1.45911 342. RY*( 8) C 37 0.00039 1.39661 343. RY*( 9) C 37 0.00006 1.93599 344. RY*( 1) C 38 0.00323 1.03548 345. RY*( 2) C 38 0.00242 0.82823 346. RY*( 3) C 38 0.00097 1.30128 347. RY*( 4) C 38 0.00053 1.17196 348. RY*( 5) C 38 0.00031 1.64250 349. RY*( 6) C 38 0.00012 1.85343 350. RY*( 7) C 38 0.00009 1.83859 351. RY*( 8) C 38 0.00003 1.94958 352. RY*( 9) C 38 0.00003 1.63948 353. RY*( 1) C 39 0.00406 1.10469 354. RY*( 2) C 39 0.00360 0.82213 355. RY*( 3) C 39 0.00185 1.58241 356. RY*( 4) C 39 0.00123 0.96760 357. RY*( 5) C 39 0.00101 1.68307 358. RY*( 6) C 39 0.00028 1.70253 359. RY*( 7) C 39 0.00026 1.81440 360. RY*( 8) C 39 0.00004 1.47488 361. RY*( 9) C 39 0.00002 1.80380 362. RY*( 1) C 40 0.00487 0.98371 363. RY*( 2) C 40 0.00235 0.86209 364. RY*( 3) C 40 0.00104 1.04940 365. RY*( 4) C 40 0.00069 1.48948 366. RY*( 5) C 40 0.00039 1.61906 367. RY*( 6) C 40 0.00015 1.74264 368. RY*( 7) C 40 0.00002 1.74476 369. RY*( 8) C 40 0.00003 1.79239 370. RY*( 9) C 40 0.00001 1.83753 371. RY*( 1) C 41 0.00483 0.97917 372. RY*( 2) C 41 0.00215 0.85679 373. RY*( 3) C 41 0.00122 0.91239 374. RY*( 4) C 41 0.00086 1.47699 375. RY*( 5) C 41 0.00033 1.67722 376. RY*( 6) C 41 0.00011 1.81587 377. RY*( 7) C 41 0.00009 1.93271 378. RY*( 8) C 41 0.00005 1.75306 379. RY*( 9) C 41 0.00002 1.85832 380. RY*( 1) C 42 0.00439 1.06058 381. RY*( 2) C 42 0.00195 1.02986 382. RY*( 3) C 42 0.00125 0.86161 383. RY*( 4) C 42 0.00055 1.50961 384. RY*( 5) C 42 0.00033 1.62912 385. RY*( 6) C 42 0.00017 1.84068 386. RY*( 7) C 42 0.00005 1.76641 387. RY*( 8) C 42 0.00004 1.94182 388. RY*( 9) C 42 0.00002 1.71480 389. RY*( 1) H 43 0.00245 0.50168 390. RY*( 2) H 43 0.00018 1.82951 391. RY*( 3) H 43 0.00011 1.85151 392. RY*( 4) H 43 0.00004 2.25191 393. RY*( 1) H 44 0.00233 0.49759 394. RY*( 2) H 44 0.00018 1.88493 395. RY*( 3) H 44 0.00014 1.79638 396. RY*( 4) H 44 0.00004 2.23750 397. RY*( 1) H 45 0.00262 0.52619 398. RY*( 2) H 45 0.00022 1.85453 399. RY*( 3) H 45 0.00014 1.84396 400. RY*( 4) H 45 0.00002 2.16007 401. RY*( 1) H 46 0.00220 0.51714 402. RY*( 2) H 46 0.00017 1.88950 403. RY*( 3) H 46 0.00016 1.81086 404. RY*( 4) H 46 0.00003 2.22833 405. RY*( 1) H 47 0.00167 0.54508 406. RY*( 2) H 47 0.00021 1.87493 407. RY*( 3) H 47 0.00018 1.81067 408. RY*( 4) H 47 0.00004 2.22298 409. RY*( 1) H 48 0.00160 0.46216 410. RY*( 2) H 48 0.00019 1.87030 411. RY*( 3) H 48 0.00011 1.84456 412. RY*( 4) H 48 0.00003 2.14600 413. RY*( 1) H 49 0.00205 0.50488 414. RY*( 2) H 49 0.00019 1.85736 415. RY*( 3) H 49 0.00013 1.80080 416. RY*( 4) H 49 0.00004 2.24093 417. RY*( 1) H 50 0.00393 0.59631 418. RY*( 2) H 50 0.00020 1.92973 419. RY*( 3) H 50 0.00010 1.81251 420. RY*( 4) H 50 0.00005 2.26412 421. RY*( 1) H 51 0.00182 0.50438 422. RY*( 2) H 51 0.00020 1.86405 423. RY*( 3) H 51 0.00014 1.83202 424. RY*( 4) H 51 0.00004 2.25550 425. RY*( 1) H 52 0.00399 0.65069 426. RY*( 2) H 52 0.00019 1.89655 427. RY*( 3) H 52 0.00012 1.83545 428. RY*( 4) H 52 0.00006 2.27535 429. RY*( 1) O 53 0.00229 1.46330 430. RY*( 2) O 53 0.00194 1.38165 431. RY*( 3) O 53 0.00130 2.07481 432. RY*( 4) O 53 0.00035 2.28867 433. RY*( 5) O 53 0.00016 2.84485 434. RY*( 6) O 53 0.00010 2.44809 435. RY*( 7) O 53 0.00003 3.04071 436. RY*( 8) O 53 0.00001 2.84293 437. RY*( 9) O 53 0.00001 2.79752 438. RY*( 1) O 54 0.00240 1.34870 439. RY*( 2) O 54 0.00094 1.33317 440. RY*( 3) O 54 0.00055 1.34407 441. RY*( 4) O 54 0.00036 2.12235 442. RY*( 5) O 54 0.00005 3.33742 443. RY*( 6) O 54 0.00001 2.89727 444. RY*( 7) O 54 0.00001 2.92345 445. RY*( 8) O 54 0.00001 2.99027 446. RY*( 9) O 54 0.00001 2.84839 486. BD*( 1) C 37 - C 38 0.06133 0.48069 487. BD*( 1) C 37 - O 53 0.10028 0.45437 490(v),496(g),486(g),336(g) 491(v),434(g),341(g),338(g) 431(g),494(v),492(v),464(r) 468(r) 488. BD*( 1) C 37 - O 54 0.02108 0.70196 489. BD*( 2) C 37 - O 54 0.21114 0.08970 337(g),490(v),439(g),342(g) 492(v),450(r),457(r) 490. BD*( 1) C 38 - C 40 0.01628 0.45343 491. BD*( 1) C 38 - H 43 0.00924 0.57322 492. BD*( 1) C 38 - H 47 0.01256 0.53946 493. BD*( 1) C 39 - C 41 0.02228 0.47902 494. BD*( 1) C 39 - H 45 0.02099 0.54096 495. BD*( 1) C 39 - H 48 0.01202 0.57756 496. BD*( 1) C 39 - O 53 0.03133 0.34152 497. BD*( 1) C 40 - C 42 0.01576 0.48317 498. BD*( 1) C 40 - H 44 0.01391 0.55346 499. BD*( 1) C 40 - H 49 0.01117 0.56185 500. BD*( 1) C 41 - C 42 0.01640 0.48863 501. BD*( 1) C 41 - H 46 0.01350 0.55100 502. BD*( 1) C 41 - H 50 0.01538 0.59583 503. BD*( 1) C 42 - H 51 0.01093 0.57111 504. BD*( 1) C 42 - H 52 0.01786 0.58048 ------------------------------- Total Lewis 61.21693 ( 98.7545%) Valence non-Lewis 0.63344 ( 1.0219%) Rydberg non-Lewis 0.13863 ( 0.2236%) ------------------------------- Total unit 3 61.98899 (100.0000%) Charge unit 3 0.01101 Leave Link 607 at Wed Oct 23 20:18:38 2024, MaxMem= 104857600 cpu: 35.7 elap: 2.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from unit 1 to unit 2 Zero delocalization from unit 2 to unit 1 Zero delocalization from unit 2 to unit 3 Zero delocalization from unit 3 to unit 2 Zero delocalization from unit 1 to unit 3 Zero delocalization from unit 3 to unit 1 Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 60 61 62 63 64 65 66 67 68 85 86 87 88 89 90 91 92 448 450 457 and orbitals: 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 Deletion of the NBO Fock matrix elements between orbitals: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 69 70 71 72 73 74 75 76 93 94 95 96 468 470 and orbitals: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 Deletion of the NBO Fock matrix elements between orbitals: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 69 70 71 72 73 74 75 76 93 94 95 96 468 470 and orbitals: 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 Deletion of the NBO Fock matrix elements between orbitals: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 77 78 79 80 81 82 83 84 97 98 99 100 487 489 and orbitals: 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 60 61 62 63 64 65 66 67 68 85 86 87 88 89 90 91 92 448 450 457 and orbitals: 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 Deletion of the NBO Fock matrix elements between orbitals: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 77 78 79 80 81 82 83 84 97 98 99 100 487 489 and orbitals: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98442 1.98471 0.00030 2. BD ( 1) C 1 O 7 1.99234 1.99238 0.00004 3. BD ( 1) C 1 O 8 1.99442 1.99446 0.00005 4. BD ( 2) C 1 O 8 1.98929 1.98957 0.00028 5. BD ( 1) C 2 C 3 1.98385 1.98495 0.00110 6. BD ( 1) C 2 O 7 1.98257 1.98272 0.00015 7. BD ( 1) C 2 C 13 1.97959 1.97978 0.00019 8. BD ( 1) C 2 H 18 1.96137 1.96176 0.00039 9. BD ( 1) C 3 O 5 1.99251 1.99270 0.00018 10. BD ( 1) C 3 O 6 1.99418 1.99445 0.00027 11. BD ( 2) C 3 O 6 1.98734 1.98954 0.00220 12. BD ( 1) C 4 O 5 1.98268 1.98270 0.00003 13. BD ( 1) C 4 C 9 1.97920 1.97924 0.00004 14. BD ( 1) C 4 H 17 1.96153 1.96184 0.00031 15. BD ( 1) C 9 H 10 1.98611 1.98609 -0.00001 16. BD ( 1) C 9 H 11 1.97967 1.97965 -0.00002 17. BD ( 1) C 9 H 12 1.98498 1.98498 -0.00000 18. BD ( 1) C 13 H 14 1.98618 1.98631 0.00013 19. BD ( 1) C 13 H 15 1.97977 1.97983 0.00006 20. BD ( 1) C 13 H 16 1.98455 1.98459 0.00004 21. BD ( 1) C 19 C 20 1.98649 1.98805 0.00156 22. BD ( 1) C 19 O 35 1.99305 1.99317 0.00012 23. BD ( 1) C 19 O 36 1.99467 1.99493 0.00026 24. BD ( 2) C 19 O 36 1.99030 1.99102 0.00071 25. BD ( 1) C 20 C 22 1.97508 1.97509 0.00001 26. BD ( 1) C 20 H 25 1.97520 1.97529 0.00009 27. BD ( 1) C 20 H 29 1.96280 1.96346 0.00065 28. BD ( 1) C 21 C 23 1.98706 1.98736 0.00031 29. BD ( 1) C 21 H 27 1.98513 1.98553 0.00041 30. BD ( 1) C 21 H 30 1.98187 1.98226 0.00039 31. BD ( 1) C 21 O 35 1.98838 1.98844 0.00006 32. BD ( 1) C 22 C 24 1.98491 1.98492 0.00000 33. BD ( 1) C 22 H 26 1.98126 1.98126 -0.00000 34. BD ( 1) C 22 H 31 1.97917 1.97916 -0.00002 35. BD ( 1) C 23 C 24 1.98221 1.98219 -0.00002 36. BD ( 1) C 23 H 28 1.97293 1.97293 -0.00000 37. BD ( 1) C 23 H 32 1.97992 1.97984 -0.00008 38. BD ( 1) C 24 H 33 1.97745 1.97741 -0.00004 39. BD ( 1) C 24 H 34 1.97740 1.97739 -0.00001 40. BD ( 1) C 37 C 38 1.98621 1.98788 0.00167 41. BD ( 1) C 37 O 53 1.99309 1.99353 0.00043 42. BD ( 1) C 37 O 54 1.99422 1.99493 0.00071 43. BD ( 2) C 37 O 54 1.98813 1.99120 0.00308 44. BD ( 1) C 38 C 40 1.97311 1.97327 0.00016 45. BD ( 1) C 38 H 43 1.97545 1.97555 0.00010 46. BD ( 1) C 38 H 47 1.96563 1.96594 0.00031 47. BD ( 1) C 39 C 41 1.98734 1.98775 0.00041 48. BD ( 1) C 39 H 45 1.98682 1.98721 0.00039 49. BD ( 1) C 39 H 48 1.98247 1.98281 0.00034 50. BD ( 1) C 39 O 53 1.98806 1.98815 0.00009 51. BD ( 1) C 40 C 42 1.98521 1.98523 0.00002 52. BD ( 1) C 40 H 44 1.98110 1.98109 -0.00000 53. BD ( 1) C 40 H 49 1.97885 1.97885 0.00000 54. BD ( 1) C 41 C 42 1.98184 1.98192 0.00008 55. BD ( 1) C 41 H 46 1.97249 1.97268 0.00019 56. BD ( 1) C 41 H 50 1.97715 1.97745 0.00030 57. BD ( 1) C 42 H 51 1.97570 1.97567 -0.00003 58. BD ( 1) C 42 H 52 1.97565 1.97578 0.00013 59. CR ( 1) C 1 1.99924 1.99925 0.00000 60. CR ( 1) C 2 1.99899 1.99900 0.00000 61. CR ( 1) C 3 1.99924 1.99925 0.00001 62. CR ( 1) C 4 1.99899 1.99899 0.00000 63. CR ( 1) O 5 1.99970 1.99970 0.00000 64. CR ( 1) O 6 1.99975 1.99976 0.00001 65. CR ( 1) O 7 1.99971 1.99971 0.00000 66. CR ( 1) O 8 1.99977 1.99977 0.00000 67. CR ( 1) C 9 1.99934 1.99934 -0.00000 68. CR ( 1) C 13 1.99934 1.99934 0.00000 69. CR ( 1) C 19 1.99927 1.99927 0.00000 70. CR ( 1) C 20 1.99916 1.99917 0.00000 71. CR ( 1) C 21 1.99913 1.99914 0.00000 72. CR ( 1) C 22 1.99929 1.99929 0.00000 73. CR ( 1) C 23 1.99926 1.99926 0.00000 74. CR ( 1) C 24 1.99927 1.99927 -0.00000 75. CR ( 1) O 35 1.99972 1.99972 0.00000 76. CR ( 1) O 36 1.99976 1.99976 0.00001 77. CR ( 1) C 37 1.99927 1.99928 0.00001 78. CR ( 1) C 38 1.99918 1.99918 0.00001 79. CR ( 1) C 39 1.99916 1.99917 0.00000 80. CR ( 1) C 40 1.99928 1.99928 0.00000 81. CR ( 1) C 41 1.99925 1.99925 0.00001 82. CR ( 1) C 42 1.99926 1.99926 0.00000 83. CR ( 1) O 53 1.99971 1.99971 0.00000 84. CR ( 1) O 54 1.99974 1.99976 0.00002 85. LP ( 1) O 5 1.95554 1.95606 0.00051 86. LP ( 2) O 5 1.79371 1.79319 -0.00052 87. LP ( 1) O 6 1.96993 1.97718 0.00724 88. LP ( 2) O 6 1.84782 1.84988 0.00206 89. LP ( 1) O 7 1.95576 1.95646 0.00070 90. LP ( 2) O 7 1.80329 1.80228 -0.00101 91. LP ( 1) O 8 1.97510 1.97533 0.00023 92. LP ( 2) O 8 1.84072 1.84072 -0.00001 93. LP ( 1) O 35 1.95720 1.96072 0.00352 94. LP ( 2) O 35 1.80389 1.80454 0.00065 95. LP ( 1) O 36 1.97036 1.97460 0.00424 96. LP ( 2) O 36 1.85374 1.85612 0.00238 97. LP ( 1) O 53 1.95559 1.95955 0.00395 98. LP ( 2) O 53 1.79606 1.79803 0.00197 99. LP ( 1) O 54 1.96563 1.97578 0.01015 100. LP ( 2) O 54 1.85629 1.86185 0.00556 101. RY*( 1) C 1 0.02119 0.02078 -0.00040 102. RY*( 2) C 1 0.01206 0.01195 -0.00011 103. RY*( 3) C 1 0.00665 0.00666 0.00001 104. RY*( 4) C 1 0.00404 0.00378 -0.00027 105. RY*( 5) C 1 0.00370 0.00283 -0.00087 106. RY*( 6) C 1 0.00245 0.00237 -0.00008 107. RY*( 7) C 1 0.00088 0.00086 -0.00003 108. RY*( 8) C 1 0.00039 0.00026 -0.00013 109. RY*( 9) C 1 0.00010 0.00005 -0.00005 110. RY*( 1) C 2 0.00436 0.00428 -0.00009 111. RY*( 2) C 2 0.00271 0.00271 -0.00000 112. RY*( 3) C 2 0.00224 0.00219 -0.00004 113. RY*( 4) C 2 0.00185 0.00156 -0.00028 114. RY*( 5) C 2 0.00119 0.00119 0.00000 115. RY*( 6) C 2 0.00088 0.00083 -0.00005 116. RY*( 7) C 2 0.00066 0.00063 -0.00003 117. RY*( 8) C 2 0.00023 0.00020 -0.00003 118. RY*( 9) C 2 0.00017 0.00014 -0.00002 119. RY*( 1) C 3 0.02002 0.01907 -0.00095 120. RY*( 2) C 3 0.01185 0.01162 -0.00023 121. RY*( 3) C 3 0.00697 0.00697 0.00000 122. RY*( 4) C 3 0.00411 0.00389 -0.00023 123. RY*( 5) C 3 0.00354 0.00294 -0.00061 124. RY*( 6) C 3 0.00239 0.00230 -0.00009 125. RY*( 7) C 3 0.00092 0.00089 -0.00003 126. RY*( 8) C 3 0.00039 0.00027 -0.00013 127. RY*( 9) C 3 0.00007 0.00005 -0.00002 128. RY*( 1) C 4 0.00436 0.00434 -0.00002 129. RY*( 2) C 4 0.00270 0.00270 0.00001 130. RY*( 3) C 4 0.00227 0.00227 0.00000 131. RY*( 4) C 4 0.00171 0.00159 -0.00012 132. RY*( 5) C 4 0.00113 0.00114 0.00001 133. RY*( 6) C 4 0.00088 0.00085 -0.00003 134. RY*( 7) C 4 0.00064 0.00062 -0.00002 135. RY*( 8) C 4 0.00022 0.00021 -0.00001 136. RY*( 9) C 4 0.00016 0.00014 -0.00002 137. RY*( 1) O 5 0.00304 0.00300 -0.00004 138. RY*( 2) O 5 0.00237 0.00232 -0.00005 139. RY*( 3) O 5 0.00130 0.00129 -0.00002 140. RY*( 4) O 5 0.00070 0.00069 -0.00000 141. RY*( 5) O 5 0.00016 0.00016 -0.00000 142. RY*( 6) O 5 0.00005 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 -0.00000 144. RY*( 8) O 5 0.00002 0.00002 -0.00000 145. RY*( 9) O 5 0.00001 0.00001 -0.00000 146. RY*( 1) O 6 0.00196 0.00188 -0.00008 147. RY*( 2) O 6 0.00066 0.00062 -0.00005 148. RY*( 3) O 6 0.00046 0.00042 -0.00003 149. RY*( 4) O 6 0.00017 0.00014 -0.00003 150. RY*( 5) O 6 0.00004 0.00004 -0.00001 151. RY*( 6) O 6 0.00001 0.00001 -0.00000 152. RY*( 7) O 6 0.00001 0.00001 -0.00000 153. RY*( 8) O 6 0.00001 0.00000 -0.00000 154. RY*( 9) O 6 0.00001 0.00000 -0.00000 155. RY*( 1) O 7 0.00293 0.00290 -0.00003 156. RY*( 2) O 7 0.00249 0.00239 -0.00010 157. RY*( 3) O 7 0.00129 0.00128 -0.00001 158. RY*( 4) O 7 0.00067 0.00065 -0.00002 159. RY*( 5) O 7 0.00016 0.00016 -0.00000 160. RY*( 6) O 7 0.00006 0.00005 -0.00001 161. RY*( 7) O 7 0.00004 0.00004 -0.00000 162. RY*( 8) O 7 0.00001 0.00001 -0.00000 163. RY*( 9) O 7 0.00002 0.00002 -0.00000 164. RY*( 1) O 8 0.00193 0.00194 0.00001 165. RY*( 2) O 8 0.00067 0.00061 -0.00006 166. RY*( 3) O 8 0.00042 0.00040 -0.00002 167. RY*( 4) O 8 0.00014 0.00014 -0.00000 168. RY*( 5) O 8 0.00004 0.00004 0.00000 169. RY*( 6) O 8 0.00000 0.00000 -0.00000 170. RY*( 7) O 8 0.00000 0.00000 -0.00000 171. RY*( 8) O 8 0.00000 0.00000 -0.00000 172. RY*( 9) O 8 0.00001 0.00001 -0.00000 173. RY*( 1) C 9 0.00433 0.00428 -0.00005 174. RY*( 2) C 9 0.00289 0.00285 -0.00004 175. RY*( 3) C 9 0.00067 0.00066 -0.00001 176. RY*( 4) C 9 0.00015 0.00014 -0.00001 177. RY*( 5) C 9 0.00011 0.00011 -0.00000 178. RY*( 6) C 9 0.00007 0.00007 0.00000 179. RY*( 7) C 9 0.00001 0.00001 -0.00000 180. RY*( 8) C 9 0.00002 0.00002 -0.00000 181. RY*( 9) C 9 0.00001 0.00001 0.00000 182. RY*( 1) H 10 0.00266 0.00186 -0.00081 183. RY*( 2) H 10 0.00019 0.00019 -0.00000 184. RY*( 3) H 10 0.00013 0.00013 -0.00001 185. RY*( 4) H 10 0.00004 0.00004 -0.00001 186. RY*( 1) H 11 0.00167 0.00167 -0.00000 187. RY*( 2) H 11 0.00021 0.00021 -0.00000 188. RY*( 3) H 11 0.00015 0.00015 -0.00000 189. RY*( 4) H 11 0.00004 0.00004 -0.00000 190. RY*( 1) H 12 0.00158 0.00157 -0.00001 191. RY*( 2) H 12 0.00020 0.00020 0.00000 192. RY*( 3) H 12 0.00014 0.00014 -0.00000 193. RY*( 4) H 12 0.00003 0.00003 -0.00000 194. RY*( 1) C 13 0.00447 0.00437 -0.00010 195. RY*( 2) C 13 0.00296 0.00287 -0.00009 196. RY*( 3) C 13 0.00065 0.00066 0.00001 197. RY*( 4) C 13 0.00018 0.00014 -0.00004 198. RY*( 5) C 13 0.00012 0.00012 -0.00001 199. RY*( 6) C 13 0.00007 0.00007 -0.00000 200. RY*( 7) C 13 0.00002 0.00001 -0.00000 201. RY*( 8) C 13 0.00001 0.00001 -0.00000 202. RY*( 9) C 13 0.00002 0.00002 -0.00000 203. RY*( 1) H 14 0.00384 0.00206 -0.00178 204. RY*( 2) H 14 0.00019 0.00019 -0.00000 205. RY*( 3) H 14 0.00013 0.00012 -0.00001 206. RY*( 4) H 14 0.00005 0.00004 -0.00001 207. RY*( 1) H 15 0.00160 0.00157 -0.00002 208. RY*( 2) H 15 0.00021 0.00021 -0.00000 209. RY*( 3) H 15 0.00015 0.00015 0.00000 210. RY*( 4) H 15 0.00004 0.00004 -0.00000 211. RY*( 1) H 16 0.00157 0.00156 -0.00000 212. RY*( 2) H 16 0.00019 0.00019 -0.00000 213. RY*( 3) H 16 0.00014 0.00014 0.00000 214. RY*( 4) H 16 0.00004 0.00004 -0.00000 215. RY*( 1) H 17 0.00292 0.00287 -0.00005 216. RY*( 2) H 17 0.00020 0.00020 0.00000 217. RY*( 3) H 17 0.00010 0.00009 -0.00000 218. RY*( 4) H 17 0.00003 0.00003 -0.00000 219. RY*( 1) H 18 0.00305 0.00295 -0.00010 220. RY*( 2) H 18 0.00020 0.00020 -0.00000 221. RY*( 3) H 18 0.00009 0.00009 -0.00000 222. RY*( 4) H 18 0.00003 0.00003 -0.00000 223. RY*( 1) C 19 0.02102 0.01969 -0.00133 224. RY*( 2) C 19 0.01298 0.01269 -0.00029 225. RY*( 3) C 19 0.00644 0.00647 0.00003 226. RY*( 4) C 19 0.00372 0.00349 -0.00023 227. RY*( 5) C 19 0.00334 0.00310 -0.00025 228. RY*( 6) C 19 0.00245 0.00237 -0.00008 229. RY*( 7) C 19 0.00113 0.00100 -0.00013 230. RY*( 8) C 19 0.00042 0.00029 -0.00013 231. RY*( 9) C 19 0.00006 0.00005 -0.00000 232. RY*( 1) C 20 0.00332 0.00328 -0.00004 233. RY*( 2) C 20 0.00259 0.00253 -0.00005 234. RY*( 3) C 20 0.00100 0.00094 -0.00007 235. RY*( 4) C 20 0.00057 0.00054 -0.00003 236. RY*( 5) C 20 0.00030 0.00029 -0.00002 237. RY*( 6) C 20 0.00012 0.00011 -0.00001 238. RY*( 7) C 20 0.00007 0.00006 -0.00002 239. RY*( 8) C 20 0.00004 0.00003 -0.00001 240. RY*( 9) C 20 0.00004 0.00004 -0.00001 241. RY*( 1) C 21 0.00406 0.00403 -0.00003 242. RY*( 2) C 21 0.00388 0.00340 -0.00048 243. RY*( 3) C 21 0.00192 0.00181 -0.00011 244. RY*( 4) C 21 0.00156 0.00118 -0.00038 245. RY*( 5) C 21 0.00093 0.00093 0.00000 246. RY*( 6) C 21 0.00037 0.00034 -0.00004 247. RY*( 7) C 21 0.00026 0.00024 -0.00003 248. RY*( 8) C 21 0.00009 0.00006 -0.00003 249. RY*( 9) C 21 0.00002 0.00002 -0.00000 250. RY*( 1) C 22 0.00510 0.00507 -0.00003 251. RY*( 2) C 22 0.00238 0.00238 0.00000 252. RY*( 3) C 22 0.00114 0.00114 -0.00001 253. RY*( 4) C 22 0.00065 0.00064 -0.00001 254. RY*( 5) C 22 0.00041 0.00041 -0.00001 255. RY*( 6) C 22 0.00014 0.00014 0.00000 256. RY*( 7) C 22 0.00002 0.00002 -0.00000 257. RY*( 8) C 22 0.00002 0.00002 -0.00000 258. RY*( 9) C 22 0.00002 0.00001 -0.00000 259. RY*( 1) C 23 0.00443 0.00444 0.00001 260. RY*( 2) C 23 0.00205 0.00203 -0.00001 261. RY*( 3) C 23 0.00115 0.00113 -0.00002 262. RY*( 4) C 23 0.00088 0.00088 -0.00000 263. RY*( 5) C 23 0.00029 0.00028 -0.00001 264. RY*( 6) C 23 0.00012 0.00012 -0.00000 265. RY*( 7) C 23 0.00008 0.00008 -0.00000 266. RY*( 8) C 23 0.00002 0.00001 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 -0.00000 268. RY*( 1) C 24 0.00444 0.00446 0.00002 269. RY*( 2) C 24 0.00175 0.00175 -0.00000 270. RY*( 3) C 24 0.00098 0.00098 -0.00000 271. RY*( 4) C 24 0.00057 0.00057 0.00000 272. RY*( 5) C 24 0.00031 0.00031 -0.00000 273. RY*( 6) C 24 0.00017 0.00017 0.00000 274. RY*( 7) C 24 0.00005 0.00005 -0.00000 275. RY*( 8) C 24 0.00002 0.00002 0.00000 276. RY*( 9) C 24 0.00002 0.00002 0.00000 277. RY*( 1) H 25 0.00236 0.00235 -0.00001 278. RY*( 2) H 25 0.00019 0.00019 0.00000 279. RY*( 3) H 25 0.00011 0.00011 -0.00000 280. RY*( 4) H 25 0.00004 0.00004 0.00000 281. RY*( 1) H 26 0.00238 0.00227 -0.00011 282. RY*( 2) H 26 0.00017 0.00017 -0.00000 283. RY*( 3) H 26 0.00014 0.00014 -0.00000 284. RY*( 4) H 26 0.00004 0.00004 -0.00000 285. RY*( 1) H 27 0.00552 0.00319 -0.00233 286. RY*( 2) H 27 0.00021 0.00020 -0.00001 287. RY*( 3) H 27 0.00014 0.00012 -0.00002 288. RY*( 4) H 27 0.00005 0.00003 -0.00003 289. RY*( 1) H 28 0.00217 0.00214 -0.00003 290. RY*( 2) H 28 0.00018 0.00018 -0.00000 291. RY*( 3) H 28 0.00015 0.00015 -0.00000 292. RY*( 4) H 28 0.00004 0.00004 -0.00000 293. RY*( 1) H 29 0.00272 0.00171 -0.00101 294. RY*( 2) H 29 0.00021 0.00020 -0.00001 295. RY*( 3) H 29 0.00018 0.00017 -0.00000 296. RY*( 4) H 29 0.00007 0.00004 -0.00002 297. RY*( 1) H 30 0.00161 0.00147 -0.00014 298. RY*( 2) H 30 0.00020 0.00019 -0.00001 299. RY*( 3) H 30 0.00011 0.00010 -0.00001 300. RY*( 4) H 30 0.00003 0.00003 -0.00000 301. RY*( 1) H 31 0.00193 0.00193 -0.00000 302. RY*( 2) H 31 0.00020 0.00020 -0.00000 303. RY*( 3) H 31 0.00014 0.00014 -0.00000 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00251 0.00250 -0.00001 306. RY*( 2) H 32 0.00019 0.00019 -0.00000 307. RY*( 3) H 32 0.00012 0.00012 0.00000 308. RY*( 4) H 32 0.00004 0.00004 -0.00000 309. RY*( 1) H 33 0.00191 0.00190 -0.00001 310. RY*( 2) H 33 0.00020 0.00020 -0.00000 311. RY*( 3) H 33 0.00013 0.00013 0.00000 312. RY*( 4) H 33 0.00004 0.00004 -0.00000 313. RY*( 1) H 34 0.00244 0.00244 -0.00000 314. RY*( 2) H 34 0.00019 0.00019 -0.00000 315. RY*( 3) H 34 0.00012 0.00012 -0.00000 316. RY*( 4) H 34 0.00004 0.00004 -0.00000 317. RY*( 1) O 35 0.00228 0.00211 -0.00017 318. RY*( 2) O 35 0.00196 0.00189 -0.00007 319. RY*( 3) O 35 0.00127 0.00126 -0.00001 320. RY*( 4) O 35 0.00033 0.00033 -0.00001 321. RY*( 5) O 35 0.00017 0.00016 -0.00000 322. RY*( 6) O 35 0.00009 0.00008 -0.00000 323. RY*( 7) O 35 0.00002 0.00002 -0.00000 324. RY*( 8) O 35 0.00001 0.00001 -0.00000 325. RY*( 9) O 35 0.00002 0.00001 -0.00000 326. RY*( 1) O 36 0.00212 0.00204 -0.00008 327. RY*( 2) O 36 0.00067 0.00059 -0.00008 328. RY*( 3) O 36 0.00034 0.00033 -0.00001 329. RY*( 4) O 36 0.00016 0.00015 -0.00002 330. RY*( 5) O 36 0.00004 0.00004 -0.00000 331. RY*( 6) O 36 0.00000 0.00000 -0.00000 332. RY*( 7) O 36 0.00000 0.00000 -0.00000 333. RY*( 8) O 36 0.00001 0.00000 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 -0.00000 335. RY*( 1) C 37 0.02105 0.01900 -0.00206 336. RY*( 2) C 37 0.01278 0.01222 -0.00056 337. RY*( 3) C 37 0.00671 0.00672 0.00001 338. RY*( 4) C 37 0.00366 0.00357 -0.00009 339. RY*( 5) C 37 0.00350 0.00316 -0.00034 340. RY*( 6) C 37 0.00249 0.00241 -0.00007 341. RY*( 7) C 37 0.00111 0.00107 -0.00004 342. RY*( 8) C 37 0.00039 0.00027 -0.00012 343. RY*( 9) C 37 0.00006 0.00005 -0.00001 344. RY*( 1) C 38 0.00323 0.00322 -0.00000 345. RY*( 2) C 38 0.00242 0.00236 -0.00006 346. RY*( 3) C 38 0.00097 0.00090 -0.00007 347. RY*( 4) C 38 0.00053 0.00046 -0.00007 348. RY*( 5) C 38 0.00031 0.00030 -0.00001 349. RY*( 6) C 38 0.00012 0.00012 -0.00000 350. RY*( 7) C 38 0.00009 0.00008 -0.00001 351. RY*( 8) C 38 0.00003 0.00003 -0.00000 352. RY*( 9) C 38 0.00003 0.00003 -0.00001 353. RY*( 1) C 39 0.00406 0.00395 -0.00011 354. RY*( 2) C 39 0.00360 0.00344 -0.00016 355. RY*( 3) C 39 0.00185 0.00186 0.00000 356. RY*( 4) C 39 0.00123 0.00106 -0.00017 357. RY*( 5) C 39 0.00101 0.00104 0.00003 358. RY*( 6) C 39 0.00028 0.00027 -0.00001 359. RY*( 7) C 39 0.00026 0.00025 -0.00000 360. RY*( 8) C 39 0.00004 0.00004 -0.00000 361. RY*( 9) C 39 0.00002 0.00002 -0.00000 362. RY*( 1) C 40 0.00487 0.00487 0.00001 363. RY*( 2) C 40 0.00235 0.00235 -0.00001 364. RY*( 3) C 40 0.00104 0.00104 -0.00001 365. RY*( 4) C 40 0.00069 0.00069 -0.00000 366. RY*( 5) C 40 0.00039 0.00038 -0.00000 367. RY*( 6) C 40 0.00015 0.00014 -0.00000 368. RY*( 7) C 40 0.00002 0.00002 -0.00000 369. RY*( 8) C 40 0.00003 0.00003 -0.00000 370. RY*( 9) C 40 0.00001 0.00001 -0.00000 371. RY*( 1) C 41 0.00483 0.00446 -0.00037 372. RY*( 2) C 41 0.00215 0.00200 -0.00014 373. RY*( 3) C 41 0.00122 0.00120 -0.00002 374. RY*( 4) C 41 0.00086 0.00084 -0.00003 375. RY*( 5) C 41 0.00033 0.00031 -0.00001 376. RY*( 6) C 41 0.00011 0.00010 -0.00001 377. RY*( 7) C 41 0.00009 0.00008 -0.00002 378. RY*( 8) C 41 0.00005 0.00003 -0.00002 379. RY*( 9) C 41 0.00002 0.00001 -0.00001 380. RY*( 1) C 42 0.00439 0.00439 -0.00000 381. RY*( 2) C 42 0.00195 0.00179 -0.00015 382. RY*( 3) C 42 0.00125 0.00110 -0.00015 383. RY*( 4) C 42 0.00055 0.00054 -0.00001 384. RY*( 5) C 42 0.00033 0.00032 -0.00001 385. RY*( 6) C 42 0.00017 0.00016 -0.00001 386. RY*( 7) C 42 0.00005 0.00002 -0.00002 387. RY*( 8) C 42 0.00004 0.00004 -0.00001 388. RY*( 9) C 42 0.00002 0.00002 -0.00000 389. RY*( 1) H 43 0.00245 0.00216 -0.00029 390. RY*( 2) H 43 0.00018 0.00018 -0.00000 391. RY*( 3) H 43 0.00011 0.00011 -0.00000 392. RY*( 4) H 43 0.00004 0.00004 -0.00000 393. RY*( 1) H 44 0.00233 0.00232 -0.00001 394. RY*( 2) H 44 0.00018 0.00018 -0.00000 395. RY*( 3) H 44 0.00014 0.00014 0.00000 396. RY*( 4) H 44 0.00004 0.00004 -0.00000 397. RY*( 1) H 45 0.00262 0.00258 -0.00003 398. RY*( 2) H 45 0.00022 0.00022 -0.00000 399. RY*( 3) H 45 0.00014 0.00014 -0.00000 400. RY*( 4) H 45 0.00002 0.00002 0.00000 401. RY*( 1) H 46 0.00220 0.00216 -0.00004 402. RY*( 2) H 46 0.00017 0.00017 0.00000 403. RY*( 3) H 46 0.00016 0.00016 -0.00000 404. RY*( 4) H 46 0.00003 0.00003 -0.00000 405. RY*( 1) H 47 0.00167 0.00165 -0.00002 406. RY*( 2) H 47 0.00021 0.00021 0.00000 407. RY*( 3) H 47 0.00018 0.00018 -0.00000 408. RY*( 4) H 47 0.00004 0.00004 -0.00000 409. RY*( 1) H 48 0.00160 0.00149 -0.00011 410. RY*( 2) H 48 0.00019 0.00018 -0.00000 411. RY*( 3) H 48 0.00011 0.00011 0.00000 412. RY*( 4) H 48 0.00003 0.00003 -0.00000 413. RY*( 1) H 49 0.00205 0.00204 -0.00001 414. RY*( 2) H 49 0.00019 0.00019 -0.00000 415. RY*( 3) H 49 0.00013 0.00013 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 -0.00000 417. RY*( 1) H 50 0.00393 0.00212 -0.00180 418. RY*( 2) H 50 0.00020 0.00016 -0.00004 419. RY*( 3) H 50 0.00010 0.00010 -0.00000 420. RY*( 4) H 50 0.00005 0.00004 -0.00001 421. RY*( 1) H 51 0.00182 0.00180 -0.00002 422. RY*( 2) H 51 0.00020 0.00019 -0.00000 423. RY*( 3) H 51 0.00014 0.00014 -0.00000 424. RY*( 4) H 51 0.00004 0.00004 -0.00000 425. RY*( 1) H 52 0.00399 0.00247 -0.00152 426. RY*( 2) H 52 0.00019 0.00018 -0.00001 427. RY*( 3) H 52 0.00012 0.00011 -0.00001 428. RY*( 4) H 52 0.00006 0.00005 -0.00001 429. RY*( 1) O 53 0.00229 0.00215 -0.00014 430. RY*( 2) O 53 0.00194 0.00183 -0.00011 431. RY*( 3) O 53 0.00130 0.00129 -0.00001 432. RY*( 4) O 53 0.00035 0.00035 -0.00001 433. RY*( 5) O 53 0.00016 0.00016 -0.00000 434. RY*( 6) O 53 0.00010 0.00009 -0.00001 435. RY*( 7) O 53 0.00003 0.00003 -0.00000 436. RY*( 8) O 53 0.00001 0.00001 -0.00000 437. RY*( 9) O 53 0.00001 0.00001 -0.00000 438. RY*( 1) O 54 0.00240 0.00228 -0.00012 439. RY*( 2) O 54 0.00094 0.00055 -0.00039 440. RY*( 3) O 54 0.00055 0.00034 -0.00021 441. RY*( 4) O 54 0.00036 0.00032 -0.00004 442. RY*( 5) O 54 0.00005 0.00005 -0.00000 443. RY*( 6) O 54 0.00001 0.00000 -0.00000 444. RY*( 7) O 54 0.00001 0.00000 -0.00000 445. RY*( 8) O 54 0.00001 0.00001 -0.00000 446. RY*( 9) O 54 0.00001 0.00001 -0.00000 447. BD*( 1) C 1 C 4 0.08420 0.08414 -0.00006 448. BD*( 1) C 1 O 7 0.10090 0.10040 -0.00050 449. BD*( 1) C 1 O 8 0.02340 0.02266 -0.00074 450. BD*( 2) C 1 O 8 0.19368 0.19072 -0.00296 451. BD*( 1) C 2 C 3 0.08241 0.08241 0.00001 452. BD*( 1) C 2 O 7 0.04398 0.04387 -0.00011 453. BD*( 1) C 2 C 13 0.01108 0.01109 0.00001 454. BD*( 1) C 2 H 18 0.02811 0.02785 -0.00025 455. BD*( 1) C 3 O 5 0.09500 0.09471 -0.00029 456. BD*( 1) C 3 O 6 0.02642 0.02602 -0.00041 457. BD*( 2) C 3 O 6 0.20341 0.19923 -0.00418 458. BD*( 1) C 4 O 5 0.04473 0.04459 -0.00014 459. BD*( 1) C 4 C 9 0.01101 0.01103 0.00001 460. BD*( 1) C 4 H 17 0.02741 0.02721 -0.00019 461. BD*( 1) C 9 H 10 0.00781 0.00690 -0.00091 462. BD*( 1) C 9 H 11 0.00456 0.00452 -0.00004 463. BD*( 1) C 9 H 12 0.00594 0.00590 -0.00004 464. BD*( 1) C 13 H 14 0.00932 0.00689 -0.00243 465. BD*( 1) C 13 H 15 0.00448 0.00441 -0.00007 466. BD*( 1) C 13 H 16 0.00591 0.00585 -0.00006 467. BD*( 1) C 19 C 20 0.06243 0.06267 0.00024 468. BD*( 1) C 19 O 35 0.10445 0.10426 -0.00019 469. BD*( 1) C 19 O 36 0.01992 0.01966 -0.00026 470. BD*( 2) C 19 O 36 0.20399 0.20343 -0.00057 471. BD*( 1) C 20 C 22 0.01635 0.01631 -0.00004 472. BD*( 1) C 20 H 25 0.00922 0.00919 -0.00003 473. BD*( 1) C 20 H 29 0.01544 0.01071 -0.00473 474. BD*( 1) C 21 C 23 0.02252 0.02199 -0.00053 475. BD*( 1) C 21 H 27 0.02304 0.01855 -0.00449 476. BD*( 1) C 21 H 30 0.01224 0.01230 0.00006 477. BD*( 1) C 21 O 35 0.03030 0.02993 -0.00037 478. BD*( 1) C 22 C 24 0.01533 0.01535 0.00002 479. BD*( 1) C 22 H 26 0.01364 0.01351 -0.00013 480. BD*( 1) C 22 H 31 0.01062 0.01062 -0.00001 481. BD*( 1) C 23 C 24 0.01689 0.01688 -0.00000 482. BD*( 1) C 23 H 28 0.01310 0.01307 -0.00003 483. BD*( 1) C 23 H 32 0.01337 0.01334 -0.00003 484. BD*( 1) C 24 H 33 0.01126 0.01125 -0.00001 485. BD*( 1) C 24 H 34 0.01599 0.01599 0.00000 486. BD*( 1) C 37 C 38 0.06133 0.06171 0.00038 487. BD*( 1) C 37 O 53 0.10028 0.10048 0.00020 488. BD*( 1) C 37 O 54 0.02108 0.02046 -0.00061 489. BD*( 2) C 37 O 54 0.21114 0.21031 -0.00083 490. BD*( 1) C 38 C 40 0.01628 0.01626 -0.00002 491. BD*( 1) C 38 H 43 0.00924 0.00912 -0.00012 492. BD*( 1) C 38 H 47 0.01256 0.01257 0.00001 493. BD*( 1) C 39 C 41 0.02228 0.02228 -0.00001 494. BD*( 1) C 39 H 45 0.02099 0.02090 -0.00009 495. BD*( 1) C 39 H 48 0.01202 0.01203 0.00001 496. BD*( 1) C 39 O 53 0.03133 0.03117 -0.00016 497. BD*( 1) C 40 C 42 0.01576 0.01568 -0.00008 498. BD*( 1) C 40 H 44 0.01391 0.01389 -0.00002 499. BD*( 1) C 40 H 49 0.01117 0.01115 -0.00002 500. BD*( 1) C 41 C 42 0.01640 0.01639 -0.00000 501. BD*( 1) C 41 H 46 0.01350 0.01306 -0.00044 502. BD*( 1) C 41 H 50 0.01538 0.01115 -0.00423 503. BD*( 1) C 42 H 51 0.01093 0.01089 -0.00004 504. BD*( 1) C 42 H 52 0.01786 0.01479 -0.00307 NEXT STEP: Evaluate the energy of the new density matrix that has been constructed from the deleted NBO Fock matrix by doing one SCF cycle. Leave Link 607 at Wed Oct 23 20:18:40 2024, MaxMem= 104857600 cpu: 21.8 elap: 1.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: NGot= 104857600 LenX= 104280428 LenY= 103998998 Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 1 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.27151337162 Gap= 0.396 Goal= None Shift= 0.000 RMSDP=7.67D-04 MaxDP=3.00D-02 OVMax= 1.78D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.27151337 A.U. after 2 cycles NFock= 1 Conv=0.77D-03 -V/T= 2.0067 KE= 1.295595359703D+03 PE=-8.391744210367D+03 EE= 3.120436077788D+03 Leave Link 502 at Wed Oct 23 20:19:04 2024, MaxMem= 104857600 cpu: 389.3 elap: 24.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.271513372 Total SCF energy : -1304.308384940 ------------------- Energy change : 0.036872 a.u., 23.137 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 20:19:04 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:19:04 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) This type of calculation cannot be archived. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 14 minutes 44.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.8 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:19:04 2024.