Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-62000.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 62001. 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-1-5_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 19:56:58 2024, MaxMem= 0 cpu: 0.6 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) --------- NMR C-1-5 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99043 0.22774 1.66778 C -0.10747 1.74352 0.01627 C 1.27295 1.61826 0.65071 C 0.37568 -0.43195 1.52935 O 1.41588 0.58478 1.50866 O 2.18897 2.36489 0.43384 O -1.13581 1.37714 0.98583 O -1.89637 -0.21892 2.32364 C 0.69772 -1.39063 2.65624 H 0.73863 -0.86359 3.61096 H -0.07575 -2.15625 2.71692 H 1.66001 -1.86678 2.465 C -0.42281 3.14103 -0.47192 H -0.43931 3.84514 0.36212 H 0.34574 3.45842 -1.17682 H -1.39057 3.13258 -0.97185 H 0.40937 -0.94804 0.56294 H -0.15868 1.03082 -0.81333 C -3.3989 0.39364 -0.94579 C -4.48693 0.8995 -0.01193 C -3.75884 -1.80009 0.04018 C -5.89331 0.25702 -0.20785 C -5.13168 -2.19536 -0.50406 C -5.91722 -1.00704 -1.08012 H -4.53425 1.97492 -0.1745 H -6.32699 0.03583 0.77272 H -3.82727 -1.33549 1.02479 H -5.69084 -2.65779 0.31783 H -4.12605 0.75017 1.00944 H -3.1103 -2.67093 0.13471 H -6.54837 0.99883 -0.67148 H -5.01795 -2.95855 -1.27964 H -6.95524 -1.31152 -1.24371 H -5.51729 -0.76094 -2.0697 O -3.04959 -0.91946 -0.85922 O -2.80811 1.09044 -1.73165 C 3.00606 -0.81997 -1.27269 C 3.97714 0.10201 -1.98715 C 4.94316 -2.10726 -0.57197 C 4.92648 0.89229 -1.0364 C 5.66799 -1.15549 0.38492 C 5.117 0.27822 0.35841 H 3.36763 0.78861 -2.57206 H 5.89447 1.01644 -1.53257 H 5.34378 -2.03357 -1.58551 H 6.73102 -1.166 0.11699 H 4.55774 -0.49357 -2.69786 H 5.0462 -3.14387 -0.25259 H 4.50693 1.88934 -0.89512 H 5.59759 -1.53942 1.40686 H 5.7855 0.92345 0.93555 H 4.15785 0.30637 0.88243 O 3.51562 -1.88387 -0.6033 O 1.80902 -0.65967 -1.2661 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 19:56:58 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 -0.990427 0.227741 1.667778 2 6 0 -0.107466 1.743524 0.016266 3 6 0 1.272952 1.618264 0.650714 4 6 0 0.375677 -0.431946 1.529352 5 8 0 1.415881 0.584777 1.508661 6 8 0 2.188970 2.364894 0.433841 7 8 0 -1.135812 1.377138 0.985834 8 8 0 -1.896369 -0.218916 2.323637 9 6 0 0.697715 -1.390631 2.656239 10 1 0 0.738628 -0.863585 3.610955 11 1 0 -0.075746 -2.156246 2.716922 12 1 0 1.660010 -1.866776 2.464995 13 6 0 -0.422809 3.141032 -0.471916 14 1 0 -0.439308 3.845136 0.362121 15 1 0 0.345736 3.458423 -1.176820 16 1 0 -1.390571 3.132582 -0.971849 17 1 0 0.409365 -0.948037 0.562938 18 1 0 -0.158683 1.030822 -0.813327 19 6 0 -3.398901 0.393635 -0.945793 20 6 0 -4.486927 0.899504 -0.011933 21 6 0 -3.758842 -1.800086 0.040178 22 6 0 -5.893311 0.257022 -0.207854 23 6 0 -5.131678 -2.195360 -0.504060 24 6 0 -5.917216 -1.007045 -1.080120 25 1 0 -4.534246 1.974915 -0.174496 26 1 0 -6.326994 0.035827 0.772720 27 1 0 -3.827265 -1.335489 1.024789 28 1 0 -5.690839 -2.657794 0.317833 29 1 0 -4.126048 0.750166 1.009445 30 1 0 -3.110299 -2.670926 0.134713 31 1 0 -6.548371 0.998830 -0.671479 32 1 0 -5.017952 -2.958548 -1.279641 33 1 0 -6.955237 -1.311519 -1.243712 34 1 0 -5.517291 -0.760939 -2.069702 35 8 0 -3.049594 -0.919462 -0.859220 36 8 0 -2.808109 1.090436 -1.731648 37 6 0 3.006061 -0.819974 -1.272691 38 6 0 3.977140 0.102014 -1.987151 39 6 0 4.943160 -2.107259 -0.571970 40 6 0 4.926477 0.892293 -1.036397 41 6 0 5.667987 -1.155486 0.384920 42 6 0 5.117000 0.278219 0.358407 43 1 0 3.367633 0.788606 -2.572061 44 1 0 5.894471 1.016441 -1.532567 45 1 0 5.343784 -2.033572 -1.585509 46 1 0 6.731021 -1.165995 0.116987 47 1 0 4.557743 -0.493572 -2.697861 48 1 0 5.046202 -3.143870 -0.252588 49 1 0 4.506928 1.889342 -0.895121 50 1 0 5.597594 -1.539420 1.406857 51 1 0 5.785499 0.923450 0.935549 52 1 0 4.157845 0.306370 0.882428 53 8 0 3.515620 -1.883872 -0.603297 54 8 0 1.809021 -0.659669 -1.266100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3843774 0.0978972 0.0944961 Leave Link 202 at Wed Oct 23 19:56:58 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 2584.2005747044 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= -0.0458294888 Hartrees. Nuclear repulsion after empirical dispersion term = 2584.1547452156 Hartrees. Leave Link 301 at Wed Oct 23 19:56:58 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= 2.21D-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 19:56:59 2024, MaxMem= 104857600 cpu: 16.4 elap: 1.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 19:56:59 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (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= -1250.18167224477 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 23 19:57:04 2024, MaxMem= 104857600 cpu: 64.4 elap: 4.1 (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= -1303.95359929336 DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1303.95359929336 IErMin= 1 ErrMin= 1.98D-02 ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-01 BMatP= 6.43D-01 IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.478 Goal= None Shift= 0.000 GapD= 0.478 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.06D-03 MaxDP=1.03D-01 OVMax= 1.08D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.05D-03 CP: 9.86D-01 E= -1303.98855400057 Delta-E= -0.034954707212 Rises=F Damp=F DIIS: error= 2.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1303.98855400057 IErMin= 1 ErrMin= 1.98D-02 ErrMax= 2.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-01 BMatP= 6.43D-01 IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01 Coeff-Com: 0.439D+00 0.561D+00 Coeff-En: 0.471D+00 0.529D+00 Coeff: 0.445D+00 0.555D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=7.55D-02 DE=-3.50D-02 OVMax= 8.76D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.08D-04 CP: 9.90D-01 5.66D-01 E= -1304.27748374337 Delta-E= -0.288929742797 Rises=F Damp=F DIIS: error= 7.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.27748374337 IErMin= 3 ErrMin= 7.97D-03 ErrMax= 7.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-02 BMatP= 4.28D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.97D-02 Coeff-Com: 0.677D-01 0.251D+00 0.681D+00 Coeff-En: 0.000D+00 0.678D-02 0.993D+00 Coeff: 0.623D-01 0.232D+00 0.706D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=3.00D-02 DE=-2.89D-01 OVMax= 4.79D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.44D-04 CP: 9.89D-01 6.58D-01 6.37D-01 E= -1304.30486118011 Delta-E= -0.027377436745 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30486118011 IErMin= 4 ErrMin= 3.13D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-03 BMatP= 4.52D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: -0.475D-02 0.644D-01 0.371D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.881D+00 Coeff: -0.460D-02 0.624D-01 0.363D+00 0.579D+00 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.21D-02 DE=-2.74D-02 OVMax= 1.42D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 5.83D-05 CP: 9.89D-01 6.67D-01 7.97D-01 6.65D-01 E= -1304.31056954289 Delta-E= -0.005708362780 Rises=F Damp=F DIIS: error= 5.78D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.31056954289 IErMin= 5 ErrMin= 5.78D-04 ErrMax= 5.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 8.08D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 Coeff-Com: -0.490D-02 0.158D-01 0.139D+00 0.273D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.487D-02 0.158D-01 0.139D+00 0.272D+00 0.579D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.76D-03 DE=-5.71D-03 OVMax= 2.74D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.12D-05 CP: 9.89D-01 6.70D-01 8.03D-01 7.06D-01 7.99D-01 E= -1304.31078614973 Delta-E= -0.000216606836 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.31078614973 IErMin= 6 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.488D-03-0.755D-02-0.197D-01-0.194D-01 0.163D+00 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.487D-03-0.753D-02-0.197D-01-0.194D-01 0.162D+00 0.885D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=3.96D-04 DE=-2.17D-04 OVMax= 1.47D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 6.95D-06 CP: 9.88D-01 6.71D-01 8.15D-01 7.24D-01 9.25D-01 CP: 1.06D+00 E= -1304.31080881918 Delta-E= -0.000022669450 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.31080881918 IErMin= 7 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.479D-02-0.190D-01-0.308D-01 0.283D-01 0.396D+00 Coeff-Com: 0.630D+00 Coeff: 0.206D-03-0.479D-02-0.190D-01-0.308D-01 0.283D-01 0.396D+00 Coeff: 0.630D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=2.46D-04 DE=-2.27D-05 OVMax= 3.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -1304.31068787244 Delta-E= 0.000120946737 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.31068787244 IErMin= 1 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=2.46D-04 DE= 1.21D-04 OVMax= 3.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -1304.31068954635 Delta-E= -0.000001673904 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1304.31068954635 IErMin= 2 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-07 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D+00 0.666D+00 Coeff: 0.334D+00 0.666D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.82D-04 DE=-1.67D-06 OVMax= 2.27D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.03D+00 E= -1304.31068994598 Delta-E= -0.000000399631 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.31068994598 IErMin= 3 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 9.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.408D+00 0.631D+00 Coeff: -0.385D-01 0.408D+00 0.631D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.10D-05 DE=-4.00D-07 OVMax= 1.31D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 1.06D+00 6.77D-01 E= -1304.31069027417 Delta-E= -0.000000328197 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.31069027417 IErMin= 4 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.131D+00 0.217D+00 0.671D+00 Coeff: -0.195D-01 0.131D+00 0.217D+00 0.671D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=9.08D-06 DE=-3.28D-07 OVMax= 1.84D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.06D+00 7.00D-01 1.13D+00 E= -1304.31069027973 Delta-E= -0.000000005556 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.31069027973 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 4.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.720D-01-0.108D+00 0.285D+00 0.891D+00 Coeff: 0.357D-02-0.720D-01-0.108D+00 0.285D+00 0.891D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=5.27D-06 DE=-5.56D-09 OVMax= 1.53D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.32D-08 CP: 1.00D+00 1.06D+00 7.11D-01 1.37D+00 1.08D+00 E= -1304.31069028181 Delta-E= -0.000000002078 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.31069028181 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.371D-01-0.579D-01 0.517D-01 0.334D+00 0.706D+00 Coeff: 0.300D-02-0.371D-01-0.579D-01 0.517D-01 0.334D+00 0.706D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=1.88D-06 DE=-2.08D-09 OVMax= 4.43D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.06D+00 7.12D-01 1.41D+00 1.15D+00 CP: 9.80D-01 E= -1304.31069028202 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.31069028202 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-03-0.801D-02-0.133D-01-0.187D-01 0.236D-01 0.313D+00 Coeff-Com: 0.703D+00 Coeff: 0.910D-03-0.801D-02-0.133D-01-0.187D-01 0.236D-01 0.313D+00 Coeff: 0.703D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=5.69D-07 DE=-2.09D-10 OVMax= 1.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 1.00D+00 1.06D+00 7.13D-01 1.43D+00 1.18D+00 CP: 1.10D+00 1.00D+00 E= -1304.31069028209 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1304.31069028209 IErMin= 8 ErrMin= 6.85D-08 ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.326D-02 0.461D-02-0.159D-01-0.463D-01 0.348D-01 Coeff-Com: 0.343D+00 0.676D+00 Coeff: -0.130D-03 0.326D-02 0.461D-02-0.159D-01-0.463D-01 0.348D-01 Coeff: 0.343D+00 0.676D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=2.36D-07 DE=-7.41D-11 OVMax= 5.91D-07 SCF Done: E(RwB97XD) = -1304.31069028 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0065 KE= 1.295919361929D+03 PE=-8.216688078835D+03 EE= 3.032303281409D+03 Leave Link 502 at Wed Oct 23 20:00:14 2024, MaxMem= 104857600 cpu: 3033.7 elap: 190.0 (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 -- -19.31547 -19.31402 -19.30854 -19.29290 -19.25891 Alpha occ. eigenvalues -- -19.25488 -19.25195 -19.23482 -10.43449 -10.43184 Alpha occ. eigenvalues -- -10.43138 -10.41597 -10.37282 -10.37006 -10.36434 Alpha occ. eigenvalues -- -10.34836 -10.31471 -10.30819 -10.30564 -10.30446 Alpha occ. eigenvalues -- -10.30117 -10.30112 -10.29993 -10.29911 -10.29828 Alpha occ. eigenvalues -- -10.28825 -1.22835 -1.20587 -1.19835 -1.18905 Alpha occ. eigenvalues -- -1.13155 -1.12894 -1.12319 -1.10739 -0.91839 Alpha occ. eigenvalues -- -0.91373 -0.89758 -0.87968 -0.87820 -0.86702 Alpha occ. eigenvalues -- -0.81023 -0.79999 -0.76603 -0.76091 -0.75968 Alpha occ. eigenvalues -- -0.75175 -0.71393 -0.67912 -0.67452 -0.65780 Alpha occ. eigenvalues -- -0.65095 -0.63804 -0.63157 -0.60748 -0.60185 Alpha occ. eigenvalues -- -0.58979 -0.58872 -0.57866 -0.56767 -0.56418 Alpha occ. eigenvalues -- -0.55383 -0.54162 -0.53472 -0.52764 -0.52275 Alpha occ. eigenvalues -- -0.52228 -0.51972 -0.51527 -0.50985 -0.50200 Alpha occ. eigenvalues -- -0.49772 -0.49744 -0.49673 -0.49134 -0.48981 Alpha occ. eigenvalues -- -0.48703 -0.48085 -0.47715 -0.47021 -0.46575 Alpha occ. eigenvalues -- -0.45507 -0.45417 -0.44642 -0.43406 -0.42898 Alpha occ. eigenvalues -- -0.42656 -0.41781 -0.41390 -0.41124 -0.40817 Alpha occ. eigenvalues -- -0.40410 -0.40132 -0.39903 -0.39444 -0.37907 Alpha occ. eigenvalues -- -0.36474 -0.35699 -0.35053 -0.34962 -0.33814 Alpha virt. eigenvalues -- 0.07020 0.07352 0.08619 0.09488 0.12021 Alpha virt. eigenvalues -- 0.13186 0.14383 0.15737 0.15963 0.16431 Alpha virt. eigenvalues -- 0.17356 0.17671 0.18128 0.18248 0.18897 Alpha virt. eigenvalues -- 0.19046 0.19510 0.19693 0.20255 0.20555 Alpha virt. eigenvalues -- 0.20805 0.21464 0.21834 0.22183 0.22271 Alpha virt. eigenvalues -- 0.22404 0.22755 0.23265 0.23610 0.24364 Alpha virt. eigenvalues -- 0.24689 0.24908 0.25720 0.26624 0.27198 Alpha virt. eigenvalues -- 0.27389 0.28039 0.28560 0.29471 0.30465 Alpha virt. eigenvalues -- 0.30991 0.31107 0.31652 0.31970 0.32084 Alpha virt. eigenvalues -- 0.32198 0.32738 0.35142 0.36266 0.36749 Alpha virt. eigenvalues -- 0.38297 0.39852 0.41229 0.43214 0.43861 Alpha virt. eigenvalues -- 0.44466 0.45074 0.45584 0.47313 0.48162 Alpha virt. eigenvalues -- 0.49097 0.50050 0.51111 0.51861 0.52019 Alpha virt. eigenvalues -- 0.52208 0.52950 0.53580 0.54446 0.54654 Alpha virt. eigenvalues -- 0.55113 0.55689 0.56108 0.56824 0.57263 Alpha virt. eigenvalues -- 0.57954 0.58595 0.59160 0.59982 0.60565 Alpha virt. eigenvalues -- 0.61548 0.61847 0.62715 0.63652 0.64226 Alpha virt. eigenvalues -- 0.65868 0.65997 0.66343 0.66821 0.67448 Alpha virt. eigenvalues -- 0.67784 0.68209 0.68785 0.69449 0.69498 Alpha virt. eigenvalues -- 0.69783 0.70000 0.70497 0.70527 0.71266 Alpha virt. eigenvalues -- 0.71941 0.71981 0.72513 0.72875 0.73448 Alpha virt. eigenvalues -- 0.73557 0.73973 0.74103 0.74368 0.74537 Alpha virt. eigenvalues -- 0.74745 0.75219 0.75558 0.75651 0.75837 Alpha virt. eigenvalues -- 0.76170 0.76508 0.76713 0.76927 0.77428 Alpha virt. eigenvalues -- 0.77636 0.77888 0.78156 0.79005 0.79602 Alpha virt. eigenvalues -- 0.79752 0.80336 0.80831 0.81077 0.81630 Alpha virt. eigenvalues -- 0.82008 0.82894 0.84940 0.85560 0.86747 Alpha virt. eigenvalues -- 0.87318 0.87913 0.88407 0.89650 0.90438 Alpha virt. eigenvalues -- 0.93293 0.93445 0.94385 0.95721 0.97033 Alpha virt. eigenvalues -- 0.97585 0.98951 0.99714 1.01743 1.02565 Alpha virt. eigenvalues -- 1.04485 1.05511 1.06856 1.08475 1.10423 Alpha virt. eigenvalues -- 1.11192 1.11859 1.13048 1.14020 1.15428 Alpha virt. eigenvalues -- 1.16116 1.17148 1.18257 1.19096 1.20046 Alpha virt. eigenvalues -- 1.20386 1.21107 1.21487 1.22826 1.23414 Alpha virt. eigenvalues -- 1.23710 1.24984 1.25436 1.25944 1.26445 Alpha virt. eigenvalues -- 1.26647 1.27877 1.28802 1.29390 1.30064 Alpha virt. eigenvalues -- 1.30318 1.31791 1.32554 1.33085 1.33433 Alpha virt. eigenvalues -- 1.34631 1.35114 1.36126 1.36951 1.37201 Alpha virt. eigenvalues -- 1.39659 1.40312 1.41225 1.42678 1.43213 Alpha virt. eigenvalues -- 1.43885 1.44628 1.45342 1.45997 1.47296 Alpha virt. eigenvalues -- 1.47552 1.49138 1.49658 1.50737 1.50834 Alpha virt. eigenvalues -- 1.51469 1.52242 1.53668 1.54825 1.55348 Alpha virt. eigenvalues -- 1.56286 1.56841 1.57516 1.59302 1.59469 Alpha virt. eigenvalues -- 1.60570 1.61507 1.63203 1.63956 1.64390 Alpha virt. eigenvalues -- 1.65069 1.65313 1.66677 1.66955 1.67737 Alpha virt. eigenvalues -- 1.68785 1.69019 1.69361 1.69842 1.70304 Alpha virt. eigenvalues -- 1.70742 1.71210 1.71915 1.72277 1.72595 Alpha virt. eigenvalues -- 1.72766 1.73590 1.73845 1.74499 1.74607 Alpha virt. eigenvalues -- 1.74729 1.75800 1.76077 1.76765 1.77257 Alpha virt. eigenvalues -- 1.77584 1.77852 1.78324 1.78650 1.78975 Alpha virt. eigenvalues -- 1.79415 1.79908 1.80725 1.81263 1.81573 Alpha virt. eigenvalues -- 1.82318 1.82618 1.83098 1.83303 1.83566 Alpha virt. eigenvalues -- 1.84297 1.85081 1.85413 1.86154 1.87124 Alpha virt. eigenvalues -- 1.87741 1.88075 1.88386 1.88971 1.89617 Alpha virt. eigenvalues -- 1.91106 1.91372 1.91554 1.92356 1.92831 Alpha virt. eigenvalues -- 1.92989 1.94198 1.95095 1.95904 1.97611 Alpha virt. eigenvalues -- 1.98315 1.98725 2.00300 2.01871 2.02544 Alpha virt. eigenvalues -- 2.03173 2.03843 2.04441 2.05146 2.05419 Alpha virt. eigenvalues -- 2.06516 2.07174 2.07828 2.09081 2.10109 Alpha virt. eigenvalues -- 2.10599 2.11970 2.13915 2.14212 2.14994 Alpha virt. eigenvalues -- 2.15693 2.16045 2.17283 2.18805 2.18886 Alpha virt. eigenvalues -- 2.19528 2.20299 2.23315 2.23905 2.24378 Alpha virt. eigenvalues -- 2.25228 2.25812 2.26554 2.27490 2.28594 Alpha virt. eigenvalues -- 2.29821 2.31125 2.31954 2.33323 2.33363 Alpha virt. eigenvalues -- 2.34200 2.34535 2.35955 2.37138 2.38489 Alpha virt. eigenvalues -- 2.38787 2.39381 2.39890 2.41083 2.42335 Alpha virt. eigenvalues -- 2.43331 2.44089 2.45114 2.48283 2.50012 Alpha virt. eigenvalues -- 2.52181 2.52660 2.53922 2.54620 2.54690 Alpha virt. eigenvalues -- 2.55052 2.55636 2.55882 2.56677 2.57447 Alpha virt. eigenvalues -- 2.58866 2.59377 2.60647 2.61357 2.62390 Alpha virt. eigenvalues -- 2.63544 2.64278 2.65459 2.66069 2.67619 Alpha virt. eigenvalues -- 2.68471 2.69342 2.70402 2.71932 2.72553 Alpha virt. eigenvalues -- 2.73021 2.74943 2.75985 2.76073 2.76549 Alpha virt. eigenvalues -- 2.77559 2.78536 2.79173 2.80307 2.81874 Alpha virt. eigenvalues -- 2.86444 2.87175 2.92748 2.92951 2.94862 Alpha virt. eigenvalues -- 2.95721 3.01509 3.05730 3.09294 3.11095 Alpha virt. eigenvalues -- 3.11972 3.12773 3.12949 3.14310 3.16746 Alpha virt. eigenvalues -- 3.19371 3.20898 3.22943 3.23649 3.23977 Alpha virt. eigenvalues -- 3.24720 3.32806 3.44220 3.45800 3.47565 Alpha virt. eigenvalues -- 3.51493 3.56774 3.59302 3.59575 3.60721 Alpha virt. eigenvalues -- 3.63533 3.64198 3.64589 3.65369 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.273511 2 C -0.040299 3 C 0.275348 4 C -0.042874 5 O -0.269021 6 O -0.240429 7 O -0.262911 8 O -0.250155 9 C 0.004381 10 H 0.054258 11 H 0.057376 12 H 0.055047 13 C 0.003568 14 H 0.047700 15 H 0.056684 16 H 0.065922 17 H 0.094220 18 H 0.098459 19 C 0.192675 20 C -0.062660 21 C 0.106174 22 C -0.044926 23 C -0.046858 24 C -0.079355 25 H 0.048065 26 H 0.033020 27 H 0.058301 28 H 0.034423 29 H 0.068527 30 H 0.049278 31 H 0.042703 32 H 0.039768 33 H 0.030841 34 H 0.052166 35 O -0.277137 36 O -0.249427 37 C 0.209620 38 C -0.065372 39 C 0.119554 40 C -0.042699 41 C -0.059223 42 C -0.081341 43 H 0.056656 44 H 0.028033 45 H 0.040041 46 H 0.034276 47 H 0.053182 48 H 0.055069 49 H 0.066572 50 H 0.042883 51 H 0.035222 52 H 0.058661 53 O -0.268764 54 O -0.258733 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273511 2 C 0.058160 3 C 0.275348 4 C 0.051347 5 O -0.269021 6 O -0.240429 7 O -0.262911 8 O -0.250155 9 C 0.171063 13 C 0.173874 19 C 0.192675 20 C 0.053931 21 C 0.213753 22 C 0.030796 23 C 0.027333 24 C 0.003652 35 O -0.277137 36 O -0.249427 37 C 0.209620 38 C 0.044466 39 C 0.214663 40 C 0.051907 41 C 0.017936 42 C 0.012541 53 O -0.268764 54 O -0.258733 Electronic spatial extent (au): = 12155.7343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9631 Y= -2.9185 Z= 0.0485 Tot= 3.5176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.4213 YY= -150.8458 ZZ= -158.6287 XY= -4.3831 XZ= -6.7497 YZ= -1.8436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.2106 YY= -9.2139 ZZ= -16.9968 XY= -4.3831 XZ= -6.7497 YZ= -1.8436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.9102 YYY= -13.9423 ZZZ= -2.0716 XYY= -10.9870 XXY= -66.1350 XXZ= -36.3476 XZZ= 39.0128 YZZ= -5.4570 YYZ= 1.3896 XYZ= -7.3349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10909.2453 YYYY= -2055.2336 ZZZZ= -1573.1273 XXXY= -153.0313 XXXZ= -102.8011 YYYX= -66.9640 YYYZ= -0.8173 ZZZX= -13.6053 ZZZY= 22.6056 XXYY= -2309.0812 XXZZ= -2304.0706 YYZZ= -602.9879 XXYZ= 26.7195 YYXZ= -16.2977 ZZXY= -4.4828 N-N= 2.584154745216D+03 E-N=-8.216688118580D+03 KE= 1.295919361929D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:00:14 2024, MaxMem= 104857600 cpu: 5.9 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:00:14 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-1-5\\0,1\C,0,-0.9904 27,0.227741,1.667778\C,0,-0.107466,1.743524,0.016266\C,0,1.272952,1.61 8264,0.650714\C,0,0.375677,-0.431946,1.529352\O,0,1.415881,0.584777,1. 508661\O,0,2.18897,2.364894,0.433841\O,0,-1.135812,1.377138,0.985834\O ,0,-1.896369,-0.218916,2.323637\C,0,0.697715,-1.390631,2.656239\H,0,0. 738628,-0.863585,3.610955\H,0,-0.075746,-2.156246,2.716922\H,0,1.66001 ,-1.866776,2.464995\C,0,-0.422809,3.141032,-0.471916\H,0,-0.439308,3.8 45136,0.362121\H,0,0.345736,3.458423,-1.17682\H,0,-1.390571,3.132582,- 0.971849\H,0,0.409365,-0.948037,0.562938\H,0,-0.158683,1.030822,-0.813 327\C,0,-3.398901,0.393635,-0.945793\C,0,-4.486927,0.899504,-0.011933\ C,0,-3.758842,-1.800086,0.040178\C,0,-5.893311,0.257022,-0.207854\C,0, -5.131678,-2.19536,-0.50406\C,0,-5.917216,-1.007045,-1.08012\H,0,-4.53 4246,1.974915,-0.174496\H,0,-6.326994,0.035827,0.77272\H,0,-3.827265,- 1.335489,1.024789\H,0,-5.690839,-2.657794,0.317833\H,0,-4.126048,0.750 166,1.009445\H,0,-3.110299,-2.670926,0.134713\H,0,-6.548371,0.99883,-0 .671479\H,0,-5.017952,-2.958548,-1.279641\H,0,-6.955237,-1.311519,-1.2 43712\H,0,-5.517291,-0.760939,-2.069702\O,0,-3.049594,-0.919462,-0.859 22\O,0,-2.808109,1.090436,-1.731648\C,0,3.006061,-0.819974,-1.272691\C ,0,3.97714,0.102014,-1.987151\C,0,4.94316,-2.107259,-0.57197\C,0,4.926 477,0.892293,-1.036397\C,0,5.667987,-1.155486,0.38492\C,0,5.117,0.2782 19,0.358407\H,0,3.367633,0.788606,-2.572061\H,0,5.894471,1.016441,-1.5 32567\H,0,5.343784,-2.033572,-1.585509\H,0,6.731021,-1.165995,0.116987 \H,0,4.557743,-0.493572,-2.697861\H,0,5.046202,-3.14387,-0.252588\H,0, 4.506928,1.889342,-0.895121\H,0,5.597594,-1.53942,1.406857\H,0,5.78549 9,0.92345,0.935549\H,0,4.157845,0.30637,0.882428\O,0,3.51562,-1.883872 ,-0.603297\O,0,1.809021,-0.659669,-1.2661\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-1304.3106903\RMSD=4.332e-09\Dipole=0.7723434,-1.1482232,0. 0190692\Quadrupole=19.4869747,-6.8502813,-12.6366934,-3.2587139,-5.018 2112,-1.370637\PG=C01 [X(C18H28O8)]\\@ The archive entry for this job was punched. This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 52 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 16.1 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:00:14 2024. Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-62000.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 62483. 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-1-5_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 20:00:14 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-1-5_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-0.990427,0.227741,1.667778 C,0,-0.107466,1.743524,0.016266 C,0,1.272952,1.618264,0.650714 C,0,0.375677,-0.431946,1.529352 O,0,1.415881,0.584777,1.508661 O,0,2.18897,2.364894,0.433841 O,0,-1.135812,1.377138,0.985834 O,0,-1.896369,-0.218916,2.323637 C,0,0.697715,-1.390631,2.656239 H,0,0.738628,-0.863585,3.610955 H,0,-0.075746,-2.156246,2.716922 H,0,1.66001,-1.866776,2.464995 C,0,-0.422809,3.141032,-0.471916 H,0,-0.439308,3.845136,0.362121 H,0,0.345736,3.458423,-1.17682 H,0,-1.390571,3.132582,-0.971849 H,0,0.409365,-0.948037,0.562938 H,0,-0.158683,1.030822,-0.813327 C,0,-3.398901,0.393635,-0.945793 C,0,-4.486927,0.899504,-0.011933 C,0,-3.758842,-1.800086,0.040178 C,0,-5.893311,0.257022,-0.207854 C,0,-5.131678,-2.19536,-0.50406 C,0,-5.917216,-1.007045,-1.08012 H,0,-4.534246,1.974915,-0.174496 H,0,-6.326994,0.035827,0.77272 H,0,-3.827265,-1.335489,1.024789 H,0,-5.690839,-2.657794,0.317833 H,0,-4.126048,0.750166,1.009445 H,0,-3.110299,-2.670926,0.134713 H,0,-6.548371,0.99883,-0.671479 H,0,-5.017952,-2.958548,-1.279641 H,0,-6.955237,-1.311519,-1.243712 H,0,-5.517291,-0.760939,-2.069702 O,0,-3.049594,-0.919462,-0.85922 O,0,-2.808109,1.090436,-1.731648 C,0,3.006061,-0.819974,-1.272691 C,0,3.97714,0.102014,-1.987151 C,0,4.94316,-2.107259,-0.57197 C,0,4.926477,0.892293,-1.036397 C,0,5.667987,-1.155486,0.38492 C,0,5.117,0.278219,0.358407 H,0,3.367633,0.788606,-2.572061 H,0,5.894471,1.016441,-1.532567 H,0,5.343784,-2.033572,-1.585509 H,0,6.731021,-1.165995,0.116987 H,0,4.557743,-0.493572,-2.697861 H,0,5.046202,-3.14387,-0.252588 H,0,4.506928,1.889342,-0.895121 H,0,5.597594,-1.53942,1.406857 H,0,5.785499,0.92345,0.935549 H,0,4.157845,0.30637,0.882428 O,0,3.51562,-1.883872,-0.603297 O,0,1.809021,-0.659669,-1.2661 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 20:00:14 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= 5.66D-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 -0.990427 0.227741 1.667778 2 6 0 -0.107466 1.743524 0.016266 3 6 0 1.272952 1.618264 0.650714 4 6 0 0.375677 -0.431946 1.529352 5 8 0 1.415881 0.584777 1.508661 6 8 0 2.188970 2.364894 0.433841 7 8 0 -1.135812 1.377138 0.985834 8 8 0 -1.896369 -0.218916 2.323637 9 6 0 0.697715 -1.390631 2.656239 10 1 0 0.738628 -0.863585 3.610955 11 1 0 -0.075746 -2.156246 2.716922 12 1 0 1.660010 -1.866776 2.464995 13 6 0 -0.422809 3.141032 -0.471916 14 1 0 -0.439308 3.845136 0.362121 15 1 0 0.345736 3.458423 -1.176820 16 1 0 -1.390571 3.132582 -0.971849 17 1 0 0.409365 -0.948037 0.562938 18 1 0 -0.158683 1.030822 -0.813327 19 6 0 -3.398901 0.393635 -0.945793 20 6 0 -4.486927 0.899504 -0.011933 21 6 0 -3.758842 -1.800086 0.040178 22 6 0 -5.893311 0.257022 -0.207854 23 6 0 -5.131678 -2.195360 -0.504060 24 6 0 -5.917216 -1.007045 -1.080120 25 1 0 -4.534246 1.974915 -0.174496 26 1 0 -6.326994 0.035827 0.772720 27 1 0 -3.827265 -1.335489 1.024789 28 1 0 -5.690839 -2.657794 0.317833 29 1 0 -4.126048 0.750166 1.009445 30 1 0 -3.110299 -2.670926 0.134713 31 1 0 -6.548371 0.998830 -0.671479 32 1 0 -5.017952 -2.958548 -1.279641 33 1 0 -6.955237 -1.311519 -1.243712 34 1 0 -5.517291 -0.760939 -2.069702 35 8 0 -3.049594 -0.919462 -0.859220 36 8 0 -2.808109 1.090436 -1.731648 37 6 0 3.006061 -0.819974 -1.272691 38 6 0 3.977140 0.102014 -1.987151 39 6 0 4.943160 -2.107259 -0.571970 40 6 0 4.926477 0.892293 -1.036397 41 6 0 5.667987 -1.155486 0.384920 42 6 0 5.117000 0.278219 0.358407 43 1 0 3.367633 0.788606 -2.572061 44 1 0 5.894471 1.016441 -1.532567 45 1 0 5.343784 -2.033572 -1.585509 46 1 0 6.731021 -1.165995 0.116987 47 1 0 4.557743 -0.493572 -2.697861 48 1 0 5.046202 -3.143870 -0.252588 49 1 0 4.506928 1.889342 -0.895121 50 1 0 5.597594 -1.539420 1.406857 51 1 0 5.785499 0.923450 0.935549 52 1 0 4.157845 0.306370 0.882428 53 8 0 3.515620 -1.883872 -0.603297 54 8 0 1.809021 -0.659669 -1.266100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3843774 0.0978972 0.0944961 Leave Link 202 at Wed Oct 23 20:00:14 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 2584.2005747044 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= -0.0458294888 Hartrees. Nuclear repulsion after empirical dispersion term = 2584.1547452156 Hartrees. Leave Link 301 at Wed Oct 23 20:00:14 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= 2.21D-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 20:00:15 2024, MaxMem= 104857600 cpu: 16.6 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:00:16 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-1-5_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 20:00:16 2024, MaxMem= 104857600 cpu: 11.6 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= -1304.31069028212 DIIS: error= 1.11D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.31069028212 IErMin= 1 ErrMin= 1.11D-08 ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 1.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.72D-09 MaxDP=7.78D-08 OVMax= 2.37D-07 SCF Done: E(RwB97XD) = -1304.31069028 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0065 KE= 1.295919358003D+03 PE=-8.216688114655D+03 EE= 3.032303321154D+03 Leave Link 502 at Wed Oct 23 20:00:38 2024, MaxMem= 104857600 cpu: 347.7 elap: 21.8 (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 -- -19.31547 -19.31402 -19.30854 -19.29290 -19.25891 Alpha occ. eigenvalues -- -19.25488 -19.25195 -19.23482 -10.43449 -10.43184 Alpha occ. eigenvalues -- -10.43138 -10.41597 -10.37282 -10.37006 -10.36434 Alpha occ. eigenvalues -- -10.34836 -10.31471 -10.30819 -10.30564 -10.30446 Alpha occ. eigenvalues -- -10.30117 -10.30112 -10.29993 -10.29911 -10.29828 Alpha occ. eigenvalues -- -10.28825 -1.22835 -1.20587 -1.19835 -1.18905 Alpha occ. eigenvalues -- -1.13155 -1.12894 -1.12319 -1.10739 -0.91839 Alpha occ. eigenvalues -- -0.91373 -0.89758 -0.87968 -0.87820 -0.86702 Alpha occ. eigenvalues -- -0.81023 -0.79999 -0.76603 -0.76091 -0.75968 Alpha occ. eigenvalues -- -0.75175 -0.71393 -0.67912 -0.67452 -0.65780 Alpha occ. eigenvalues -- -0.65095 -0.63804 -0.63157 -0.60748 -0.60185 Alpha occ. eigenvalues -- -0.58979 -0.58872 -0.57866 -0.56767 -0.56418 Alpha occ. eigenvalues -- -0.55383 -0.54162 -0.53472 -0.52764 -0.52275 Alpha occ. eigenvalues -- -0.52228 -0.51972 -0.51527 -0.50985 -0.50200 Alpha occ. eigenvalues -- -0.49772 -0.49744 -0.49673 -0.49134 -0.48981 Alpha occ. eigenvalues -- -0.48703 -0.48085 -0.47715 -0.47021 -0.46575 Alpha occ. eigenvalues -- -0.45507 -0.45417 -0.44642 -0.43406 -0.42898 Alpha occ. eigenvalues -- -0.42656 -0.41781 -0.41390 -0.41124 -0.40817 Alpha occ. eigenvalues -- -0.40410 -0.40132 -0.39903 -0.39444 -0.37907 Alpha occ. eigenvalues -- -0.36474 -0.35699 -0.35053 -0.34962 -0.33814 Alpha virt. eigenvalues -- 0.07020 0.07352 0.08619 0.09488 0.12021 Alpha virt. eigenvalues -- 0.13186 0.14383 0.15737 0.15963 0.16431 Alpha virt. eigenvalues -- 0.17356 0.17671 0.18128 0.18248 0.18897 Alpha virt. eigenvalues -- 0.19046 0.19510 0.19693 0.20255 0.20555 Alpha virt. eigenvalues -- 0.20805 0.21464 0.21834 0.22183 0.22271 Alpha virt. eigenvalues -- 0.22404 0.22755 0.23265 0.23610 0.24364 Alpha virt. eigenvalues -- 0.24689 0.24908 0.25720 0.26624 0.27198 Alpha virt. eigenvalues -- 0.27389 0.28039 0.28560 0.29471 0.30465 Alpha virt. eigenvalues -- 0.30991 0.31107 0.31652 0.31970 0.32084 Alpha virt. eigenvalues -- 0.32198 0.32738 0.35142 0.36266 0.36749 Alpha virt. eigenvalues -- 0.38297 0.39852 0.41229 0.43214 0.43861 Alpha virt. eigenvalues -- 0.44466 0.45074 0.45584 0.47313 0.48162 Alpha virt. eigenvalues -- 0.49097 0.50050 0.51111 0.51861 0.52019 Alpha virt. eigenvalues -- 0.52208 0.52950 0.53580 0.54446 0.54654 Alpha virt. eigenvalues -- 0.55113 0.55689 0.56108 0.56824 0.57263 Alpha virt. eigenvalues -- 0.57954 0.58595 0.59160 0.59982 0.60565 Alpha virt. eigenvalues -- 0.61548 0.61847 0.62715 0.63652 0.64226 Alpha virt. eigenvalues -- 0.65868 0.65997 0.66343 0.66821 0.67448 Alpha virt. eigenvalues -- 0.67784 0.68209 0.68785 0.69449 0.69498 Alpha virt. eigenvalues -- 0.69783 0.70000 0.70497 0.70527 0.71266 Alpha virt. eigenvalues -- 0.71941 0.71981 0.72513 0.72875 0.73448 Alpha virt. eigenvalues -- 0.73557 0.73973 0.74103 0.74368 0.74537 Alpha virt. eigenvalues -- 0.74745 0.75219 0.75558 0.75651 0.75837 Alpha virt. eigenvalues -- 0.76170 0.76508 0.76713 0.76927 0.77428 Alpha virt. eigenvalues -- 0.77636 0.77888 0.78156 0.79005 0.79602 Alpha virt. eigenvalues -- 0.79752 0.80336 0.80831 0.81077 0.81630 Alpha virt. eigenvalues -- 0.82008 0.82894 0.84940 0.85560 0.86747 Alpha virt. eigenvalues -- 0.87318 0.87913 0.88407 0.89650 0.90438 Alpha virt. eigenvalues -- 0.93293 0.93445 0.94385 0.95721 0.97033 Alpha virt. eigenvalues -- 0.97585 0.98951 0.99714 1.01743 1.02565 Alpha virt. eigenvalues -- 1.04485 1.05511 1.06856 1.08475 1.10423 Alpha virt. eigenvalues -- 1.11192 1.11859 1.13048 1.14020 1.15428 Alpha virt. eigenvalues -- 1.16116 1.17148 1.18257 1.19096 1.20046 Alpha virt. eigenvalues -- 1.20386 1.21107 1.21487 1.22826 1.23414 Alpha virt. eigenvalues -- 1.23710 1.24984 1.25436 1.25944 1.26445 Alpha virt. eigenvalues -- 1.26647 1.27877 1.28802 1.29390 1.30064 Alpha virt. eigenvalues -- 1.30318 1.31791 1.32554 1.33085 1.33433 Alpha virt. eigenvalues -- 1.34631 1.35114 1.36126 1.36951 1.37201 Alpha virt. eigenvalues -- 1.39659 1.40312 1.41225 1.42678 1.43213 Alpha virt. eigenvalues -- 1.43885 1.44628 1.45342 1.45997 1.47296 Alpha virt. eigenvalues -- 1.47552 1.49138 1.49658 1.50737 1.50834 Alpha virt. eigenvalues -- 1.51469 1.52242 1.53668 1.54825 1.55348 Alpha virt. eigenvalues -- 1.56286 1.56841 1.57516 1.59302 1.59469 Alpha virt. eigenvalues -- 1.60570 1.61507 1.63203 1.63956 1.64390 Alpha virt. eigenvalues -- 1.65069 1.65313 1.66677 1.66955 1.67737 Alpha virt. eigenvalues -- 1.68785 1.69019 1.69361 1.69842 1.70304 Alpha virt. eigenvalues -- 1.70742 1.71210 1.71915 1.72277 1.72595 Alpha virt. eigenvalues -- 1.72766 1.73590 1.73845 1.74499 1.74607 Alpha virt. eigenvalues -- 1.74729 1.75800 1.76077 1.76765 1.77257 Alpha virt. eigenvalues -- 1.77584 1.77852 1.78324 1.78650 1.78975 Alpha virt. eigenvalues -- 1.79415 1.79908 1.80725 1.81263 1.81573 Alpha virt. eigenvalues -- 1.82318 1.82618 1.83098 1.83303 1.83566 Alpha virt. eigenvalues -- 1.84297 1.85081 1.85413 1.86154 1.87124 Alpha virt. eigenvalues -- 1.87741 1.88075 1.88386 1.88971 1.89617 Alpha virt. eigenvalues -- 1.91106 1.91372 1.91554 1.92356 1.92831 Alpha virt. eigenvalues -- 1.92989 1.94198 1.95095 1.95904 1.97611 Alpha virt. eigenvalues -- 1.98315 1.98725 2.00300 2.01871 2.02544 Alpha virt. eigenvalues -- 2.03173 2.03843 2.04441 2.05146 2.05419 Alpha virt. eigenvalues -- 2.06516 2.07174 2.07828 2.09081 2.10109 Alpha virt. eigenvalues -- 2.10599 2.11970 2.13915 2.14212 2.14994 Alpha virt. eigenvalues -- 2.15693 2.16045 2.17283 2.18805 2.18886 Alpha virt. eigenvalues -- 2.19528 2.20299 2.23315 2.23905 2.24378 Alpha virt. eigenvalues -- 2.25228 2.25812 2.26554 2.27490 2.28594 Alpha virt. eigenvalues -- 2.29821 2.31125 2.31954 2.33323 2.33363 Alpha virt. eigenvalues -- 2.34200 2.34535 2.35955 2.37138 2.38489 Alpha virt. eigenvalues -- 2.38787 2.39381 2.39890 2.41083 2.42335 Alpha virt. eigenvalues -- 2.43331 2.44089 2.45114 2.48283 2.50012 Alpha virt. eigenvalues -- 2.52181 2.52660 2.53922 2.54620 2.54690 Alpha virt. eigenvalues -- 2.55052 2.55636 2.55882 2.56677 2.57447 Alpha virt. eigenvalues -- 2.58866 2.59377 2.60647 2.61357 2.62390 Alpha virt. eigenvalues -- 2.63544 2.64278 2.65459 2.66069 2.67619 Alpha virt. eigenvalues -- 2.68471 2.69342 2.70402 2.71932 2.72553 Alpha virt. eigenvalues -- 2.73021 2.74943 2.75985 2.76073 2.76549 Alpha virt. eigenvalues -- 2.77559 2.78536 2.79173 2.80307 2.81874 Alpha virt. eigenvalues -- 2.86444 2.87175 2.92749 2.92951 2.94862 Alpha virt. eigenvalues -- 2.95721 3.01509 3.05730 3.09294 3.11095 Alpha virt. eigenvalues -- 3.11972 3.12773 3.12949 3.14310 3.16746 Alpha virt. eigenvalues -- 3.19371 3.20898 3.22943 3.23649 3.23977 Alpha virt. eigenvalues -- 3.24720 3.32806 3.44220 3.45800 3.47565 Alpha virt. eigenvalues -- 3.51493 3.56774 3.59302 3.59575 3.60721 Alpha virt. eigenvalues -- 3.63533 3.64198 3.64589 3.65369 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.273511 2 C -0.040299 3 C 0.275348 4 C -0.042873 5 O -0.269021 6 O -0.240429 7 O -0.262910 8 O -0.250155 9 C 0.004380 10 H 0.054258 11 H 0.057376 12 H 0.055047 13 C 0.003568 14 H 0.047700 15 H 0.056684 16 H 0.065922 17 H 0.094220 18 H 0.098459 19 C 0.192676 20 C -0.062661 21 C 0.106174 22 C -0.044926 23 C -0.046858 24 C -0.079355 25 H 0.048065 26 H 0.033020 27 H 0.058301 28 H 0.034423 29 H 0.068527 30 H 0.049278 31 H 0.042702 32 H 0.039768 33 H 0.030841 34 H 0.052166 35 O -0.277137 36 O -0.249427 37 C 0.209620 38 C -0.065372 39 C 0.119554 40 C -0.042698 41 C -0.059224 42 C -0.081341 43 H 0.056656 44 H 0.028033 45 H 0.040041 46 H 0.034276 47 H 0.053182 48 H 0.055069 49 H 0.066572 50 H 0.042883 51 H 0.035222 52 H 0.058661 53 O -0.268764 54 O -0.258734 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273511 2 C 0.058160 3 C 0.275348 4 C 0.051347 5 O -0.269021 6 O -0.240429 7 O -0.262910 8 O -0.250155 9 C 0.171063 13 C 0.173874 19 C 0.192676 20 C 0.053931 21 C 0.213753 22 C 0.030796 23 C 0.027333 24 C 0.003652 35 O -0.277137 36 O -0.249427 37 C 0.209620 38 C 0.044466 39 C 0.214663 40 C 0.051907 41 C 0.017935 42 C 0.012541 53 O -0.268764 54 O -0.258734 Electronic spatial extent (au): = 12155.7343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9631 Y= -2.9185 Z= 0.0485 Tot= 3.5176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.4213 YY= -150.8458 ZZ= -158.6287 XY= -4.3831 XZ= -6.7497 YZ= -1.8435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.2106 YY= -9.2139 ZZ= -16.9968 XY= -4.3831 XZ= -6.7497 YZ= -1.8435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.9102 YYY= -13.9423 ZZZ= -2.0716 XYY= -10.9870 XXY= -66.1350 XXZ= -36.3476 XZZ= 39.0128 YZZ= -5.4570 YYZ= 1.3896 XYZ= -7.3349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10909.2475 YYYY= -2055.2338 ZZZZ= -1573.1274 XXXY= -153.0312 XXXZ= -102.8011 YYYX= -66.9641 YYYZ= -0.8173 ZZZX= -13.6053 ZZZY= 22.6056 XXYY= -2309.0816 XXZZ= -2304.0709 YYZZ= -602.9879 XXYZ= 26.7195 YYXZ= -16.2977 ZZXY= -4.4828 N-N= 2.584154745216D+03 E-N=-8.216688101886D+03 KE= 1.295919358003D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:00:39 2024, MaxMem= 104857600 cpu: 5.9 elap: 0.4 (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 -10.32038 2 C 1 S Val( 2S) 0.76676 -0.13118 3 C 1 S Ryd( 3S) 0.00889 0.89014 4 C 1 px Val( 2p) 0.86192 -0.02281 5 C 1 px Ryd( 3p) 0.01760 0.72795 6 C 1 py Val( 2p) 0.72751 -0.01035 7 C 1 py Ryd( 3p) 0.00779 0.70548 8 C 1 pz Val( 2p) 0.71839 -0.04773 9 C 1 pz Ryd( 3p) 0.00749 0.69490 10 C 1 dxy Ryd( 3d) 0.00378 1.89279 11 C 1 dxz Ryd( 3d) 0.00212 1.86440 12 C 1 dyz Ryd( 3d) 0.00308 1.86851 13 C 1 dx2y2 Ryd( 3d) 0.00422 1.90846 14 C 1 dz2 Ryd( 3d) 0.00465 1.67993 15 C 2 S Cor( 1S) 1.99896 -10.25152 16 C 2 S Val( 2S) 0.99518 -0.25010 17 C 2 S Ryd( 3S) 0.00218 1.44420 18 C 2 px Val( 2p) 0.87926 -0.08318 19 C 2 px Ryd( 3p) 0.00499 0.70501 20 C 2 py Val( 2p) 1.12876 -0.11687 21 C 2 py Ryd( 3p) 0.00345 0.89116 22 C 2 pz Val( 2p) 0.98268 -0.08791 23 C 2 pz Ryd( 3p) 0.00220 0.78051 24 C 2 dxy Ryd( 3d) 0.00122 1.78354 25 C 2 dxz Ryd( 3d) 0.00185 1.91831 26 C 2 dyz Ryd( 3d) 0.00160 1.99778 27 C 2 dx2y2 Ryd( 3d) 0.00147 1.95044 28 C 2 dz2 Ryd( 3d) 0.00130 1.77014 29 C 3 S Cor( 1S) 1.99924 -10.31754 30 C 3 S Val( 2S) 0.76792 -0.12846 31 C 3 S Ryd( 3S) 0.00906 0.91532 32 C 3 px Val( 2p) 0.86375 -0.01660 33 C 3 px Ryd( 3p) 0.01803 0.72089 34 C 3 py Val( 2p) 0.69262 0.00125 35 C 3 py Ryd( 3p) 0.00977 0.74489 36 C 3 pz Val( 2p) 0.74888 -0.05442 37 C 3 pz Ryd( 3p) 0.00583 0.67153 38 C 3 dxy Ryd( 3d) 0.00247 1.94992 39 C 3 dxz Ryd( 3d) 0.00341 1.80188 40 C 3 dyz Ryd( 3d) 0.00334 1.92424 41 C 3 dx2y2 Ryd( 3d) 0.00591 1.86759 42 C 3 dz2 Ryd( 3d) 0.00265 1.70490 43 C 4 S Cor( 1S) 1.99896 -10.25403 44 C 4 S Val( 2S) 0.99272 -0.25315 45 C 4 S Ryd( 3S) 0.00226 1.43663 46 C 4 px Val( 2p) 0.87684 -0.08678 47 C 4 px Ryd( 3p) 0.00485 0.67049 48 C 4 py Val( 2p) 0.92203 -0.08710 49 C 4 py Ryd( 3p) 0.00270 0.78593 50 C 4 pz Val( 2p) 1.19710 -0.12703 51 C 4 pz Ryd( 3p) 0.00292 0.88924 52 C 4 dxy Ryd( 3d) 0.00216 1.94623 53 C 4 dxz Ryd( 3d) 0.00094 1.73600 54 C 4 dyz Ryd( 3d) 0.00119 1.96092 55 C 4 dx2y2 Ryd( 3d) 0.00166 1.77501 56 C 4 dz2 Ryd( 3d) 0.00155 1.96788 57 O 5 S Cor( 1S) 1.99971 -19.10568 58 O 5 S Val( 2S) 1.61993 -0.95945 59 O 5 S Ryd( 3S) 0.00141 2.19455 60 O 5 px Val( 2p) 1.71187 -0.39695 61 O 5 px Ryd( 3p) 0.00278 1.37603 62 O 5 py Val( 2p) 1.51179 -0.37521 63 O 5 py Ryd( 3p) 0.00094 1.47524 64 O 5 pz Val( 2p) 1.72891 -0.40245 65 O 5 pz Ryd( 3p) 0.00225 1.29255 66 O 5 dxy Ryd( 3d) 0.00105 3.05200 67 O 5 dxz Ryd( 3d) 0.00094 2.85734 68 O 5 dyz Ryd( 3d) 0.00083 3.08426 69 O 5 dx2y2 Ryd( 3d) 0.00076 2.94653 70 O 5 dz2 Ryd( 3d) 0.00112 2.88120 71 O 6 S Cor( 1S) 1.99976 -18.99452 72 O 6 S Val( 2S) 1.69263 -0.95965 73 O 6 S Ryd( 3S) 0.00099 2.16785 74 O 6 px Val( 2p) 1.68743 -0.35752 75 O 6 px Ryd( 3p) 0.00107 1.24827 76 O 6 py Val( 2p) 1.62830 -0.33645 77 O 6 py Ryd( 3p) 0.00111 1.18583 78 O 6 pz Val( 2p) 1.58486 -0.30457 79 O 6 pz Ryd( 3p) 0.00122 1.22679 80 O 6 dxy Ryd( 3d) 0.00124 3.25152 81 O 6 dxz Ryd( 3d) 0.00128 2.92616 82 O 6 dyz Ryd( 3d) 0.00076 2.88654 83 O 6 dx2y2 Ryd( 3d) 0.00181 3.06468 84 O 6 dz2 Ryd( 3d) 0.00048 2.90722 85 O 7 S Cor( 1S) 1.99971 -19.10717 86 O 7 S Val( 2S) 1.61912 -0.96024 87 O 7 S Ryd( 3S) 0.00141 2.17820 88 O 7 px Val( 2p) 1.71589 -0.39805 89 O 7 px Ryd( 3p) 0.00280 1.37264 90 O 7 py Val( 2p) 1.63078 -0.40005 91 O 7 py Ryd( 3p) 0.00204 1.36407 92 O 7 pz Val( 2p) 1.60038 -0.37929 93 O 7 pz Ryd( 3p) 0.00103 1.42562 94 O 7 dxy Ryd( 3d) 0.00096 2.92146 95 O 7 dxz Ryd( 3d) 0.00103 2.98183 96 O 7 dyz Ryd( 3d) 0.00080 3.04858 97 O 7 dx2y2 Ryd( 3d) 0.00148 3.00249 98 O 7 dz2 Ryd( 3d) 0.00048 2.86503 99 O 8 S Cor( 1S) 1.99977 -19.00082 100 O 8 S Val( 2S) 1.69452 -0.96361 101 O 8 S Ryd( 3S) 0.00101 2.17349 102 O 8 px Val( 2p) 1.68346 -0.35914 103 O 8 px Ryd( 3p) 0.00109 1.25750 104 O 8 py Val( 2p) 1.69375 -0.32965 105 O 8 py Ryd( 3p) 0.00159 1.23679 106 O 8 pz Val( 2p) 1.53084 -0.32233 107 O 8 pz Ryd( 3p) 0.00079 1.17071 108 O 8 dxy Ryd( 3d) 0.00123 3.01601 109 O 8 dxz Ryd( 3d) 0.00122 3.14821 110 O 8 dyz Ryd( 3d) 0.00065 2.92232 111 O 8 dx2y2 Ryd( 3d) 0.00110 3.02050 112 O 8 dz2 Ryd( 3d) 0.00133 2.90035 113 C 9 S Cor( 1S) 1.99934 -10.17304 114 C 9 S Val( 2S) 1.10531 -0.26620 115 C 9 S Ryd( 3S) 0.00074 1.30693 116 C 9 px Val( 2p) 1.23236 -0.09627 117 C 9 px Ryd( 3p) 0.00394 0.70978 118 C 9 py Val( 2p) 1.16758 -0.09286 119 C 9 py Ryd( 3p) 0.00295 0.64423 120 C 9 pz Val( 2p) 1.13794 -0.08782 121 C 9 pz Ryd( 3p) 0.00175 0.60725 122 C 9 dxy Ryd( 3d) 0.00050 2.02726 123 C 9 dxz Ryd( 3d) 0.00015 1.76486 124 C 9 dyz Ryd( 3d) 0.00055 1.92502 125 C 9 dx2y2 Ryd( 3d) 0.00020 1.83529 126 C 9 dz2 Ryd( 3d) 0.00063 1.96416 127 H 10 S Val( 1S) 0.76557 0.10068 128 H 10 S Ryd( 2S) 0.00223 0.46129 129 H 10 px Ryd( 2p) 0.00020 1.80154 130 H 10 py Ryd( 2p) 0.00030 1.89316 131 H 10 pz Ryd( 2p) 0.00064 2.17870 132 H 11 S Val( 1S) 0.75386 0.10469 133 H 11 S Ryd( 2S) 0.00157 0.47186 134 H 11 px Ryd( 2p) 0.00054 2.04266 135 H 11 py Ryd( 2p) 0.00048 2.03970 136 H 11 pz Ryd( 2p) 0.00020 1.75609 137 H 12 S Val( 1S) 0.76047 0.10578 138 H 12 S Ryd( 2S) 0.00200 0.47797 139 H 12 px Ryd( 2p) 0.00068 2.19786 140 H 12 py Ryd( 2p) 0.00029 1.90033 141 H 12 pz Ryd( 2p) 0.00017 1.77002 142 C 13 S Cor( 1S) 1.99933 -10.16172 143 C 13 S Val( 2S) 1.10554 -0.25599 144 C 13 S Ryd( 3S) 0.00077 1.32480 145 C 13 px Val( 2p) 1.24383 -0.08754 146 C 13 px Ryd( 3p) 0.00389 0.71962 147 C 13 py Val( 2p) 1.07575 -0.07235 148 C 13 py Ryd( 3p) 0.00154 0.58330 149 C 13 pz Val( 2p) 1.22097 -0.08679 150 C 13 pz Ryd( 3p) 0.00317 0.69411 151 C 13 dxy Ryd( 3d) 0.00019 1.79202 152 C 13 dxz Ryd( 3d) 0.00045 2.02902 153 C 13 dyz Ryd( 3d) 0.00048 1.97580 154 C 13 dx2y2 Ryd( 3d) 0.00067 1.96866 155 C 13 dz2 Ryd( 3d) 0.00022 1.82092 156 H 14 S Val( 1S) 0.76999 0.10562 157 H 14 S Ryd( 2S) 0.00216 0.46993 158 H 14 px Ryd( 2p) 0.00020 1.81176 159 H 14 py Ryd( 2p) 0.00041 2.00108 160 H 14 pz Ryd( 2p) 0.00053 2.08517 161 H 15 S Val( 1S) 0.75384 0.11382 162 H 15 S Ryd( 2S) 0.00156 0.48103 163 H 15 px Ryd( 2p) 0.00053 2.05099 164 H 15 py Ryd( 2p) 0.00024 1.79727 165 H 15 pz Ryd( 2p) 0.00045 2.02013 166 H 16 S Val( 1S) 0.74519 0.13295 167 H 16 S Ryd( 2S) 0.00235 0.53803 168 H 16 px Ryd( 2p) 0.00073 2.23291 169 H 16 py Ryd( 2p) 0.00016 1.77785 170 H 16 pz Ryd( 2p) 0.00032 1.92847 171 H 17 S Val( 1S) 0.72923 0.11591 172 H 17 S Ryd( 2S) 0.00524 0.55461 173 H 17 px Ryd( 2p) 0.00022 1.84655 174 H 17 py Ryd( 2p) 0.00028 2.06065 175 H 17 pz Ryd( 2p) 0.00086 2.23667 176 H 18 S Val( 1S) 0.72915 0.12247 177 H 18 S Ryd( 2S) 0.00444 0.55963 178 H 18 px Ryd( 2p) 0.00020 1.87289 179 H 18 py Ryd( 2p) 0.00044 2.12545 180 H 18 pz Ryd( 2p) 0.00063 2.19365 181 C 19 S Cor( 1S) 1.99927 -10.30306 182 C 19 S Val( 2S) 0.77671 -0.11803 183 C 19 S Ryd( 3S) 0.00873 1.00199 184 C 19 px Val( 2p) 0.81847 -0.03815 185 C 19 px Ryd( 3p) 0.01226 0.76672 186 C 19 py Val( 2p) 0.68266 0.04704 187 C 19 py Ryd( 3p) 0.01090 0.73869 188 C 19 pz Val( 2p) 0.78399 -0.02692 189 C 19 pz Ryd( 3p) 0.01214 0.68628 190 C 19 dxy Ryd( 3d) 0.00375 1.85112 191 C 19 dxz Ryd( 3d) 0.00210 1.97523 192 C 19 dyz Ryd( 3d) 0.00342 1.85530 193 C 19 dx2y2 Ryd( 3d) 0.00437 1.85680 194 C 19 dz2 Ryd( 3d) 0.00413 1.75433 195 C 20 S Cor( 1S) 1.99917 -10.17219 196 C 20 S Val( 2S) 1.06519 -0.24962 197 C 20 S Ryd( 3S) 0.00079 1.50571 198 C 20 px Val( 2p) 1.06907 -0.08726 199 C 20 px Ryd( 3p) 0.00202 0.64821 200 C 20 py Val( 2p) 1.21624 -0.09763 201 C 20 py Ryd( 3p) 0.00396 0.86286 202 C 20 pz Val( 2p) 1.20572 -0.10139 203 C 20 pz Ryd( 3p) 0.00279 0.76247 204 C 20 dxy Ryd( 3d) 0.00063 1.84679 205 C 20 dxz Ryd( 3d) 0.00081 1.93195 206 C 20 dyz Ryd( 3d) 0.00042 1.78037 207 C 20 dx2y2 Ryd( 3d) 0.00068 2.01459 208 C 20 dz2 Ryd( 3d) 0.00038 2.00497 209 C 21 S Cor( 1S) 1.99915 -10.23335 210 C 21 S Val( 2S) 1.02711 -0.24313 211 C 21 S Ryd( 3S) 0.00175 1.35558 212 C 21 px Val( 2p) 1.00857 -0.06946 213 C 21 px Ryd( 3p) 0.00465 0.70853 214 C 21 py Val( 2p) 1.02112 -0.07803 215 C 21 py Ryd( 3p) 0.00537 0.85469 216 C 21 pz Val( 2p) 1.00026 -0.06623 217 C 21 pz Ryd( 3p) 0.00233 0.67240 218 C 21 dxy Ryd( 3d) 0.00157 1.96896 219 C 21 dxz Ryd( 3d) 0.00124 1.83825 220 C 21 dyz Ryd( 3d) 0.00144 1.88853 221 C 21 dx2y2 Ryd( 3d) 0.00105 1.79674 222 C 21 dz2 Ryd( 3d) 0.00123 1.94322 223 C 22 S Cor( 1S) 1.99929 -10.17615 224 C 22 S Val( 2S) 1.03454 -0.23653 225 C 22 S Ryd( 3S) 0.00070 1.44171 226 C 22 px Val( 2p) 1.09249 -0.07871 227 C 22 px Ryd( 3p) 0.00228 0.66887 228 C 22 py Val( 2p) 1.11583 -0.08115 229 C 22 py Ryd( 3p) 0.00351 0.72514 230 C 22 pz Val( 2p) 1.18667 -0.08702 231 C 22 pz Ryd( 3p) 0.00385 0.79631 232 C 22 dxy Ryd( 3d) 0.00078 1.94743 233 C 22 dxz Ryd( 3d) 0.00069 1.91192 234 C 22 dyz Ryd( 3d) 0.00056 1.90395 235 C 22 dx2y2 Ryd( 3d) 0.00061 1.83069 236 C 22 dz2 Ryd( 3d) 0.00066 1.92777 237 C 23 S Cor( 1S) 1.99926 -10.17122 238 C 23 S Val( 2S) 1.04168 -0.24090 239 C 23 S Ryd( 3S) 0.00090 1.43729 240 C 23 px Val( 2p) 1.07485 -0.08378 241 C 23 px Ryd( 3p) 0.00210 0.66300 242 C 23 py Val( 2p) 1.14034 -0.08403 243 C 23 py Ryd( 3p) 0.00266 0.65475 244 C 23 pz Val( 2p) 1.19889 -0.08943 245 C 23 pz Ryd( 3p) 0.00381 0.81038 246 C 23 dxy Ryd( 3d) 0.00057 1.89056 247 C 23 dxz Ryd( 3d) 0.00061 1.90772 248 C 23 dyz Ryd( 3d) 0.00081 2.06560 249 C 23 dx2y2 Ryd( 3d) 0.00071 1.88335 250 C 23 dz2 Ryd( 3d) 0.00051 1.80131 251 C 24 S Cor( 1S) 1.99927 -10.16931 252 C 24 S Val( 2S) 1.03149 -0.23236 253 C 24 S Ryd( 3S) 0.00075 1.45555 254 C 24 px Val( 2p) 1.20065 -0.09081 255 C 24 px Ryd( 3p) 0.00526 0.86622 256 C 24 py Val( 2p) 1.04670 -0.07213 257 C 24 py Ryd( 3p) 0.00201 0.66387 258 C 24 pz Val( 2p) 1.15860 -0.08303 259 C 24 pz Ryd( 3p) 0.00173 0.67878 260 C 24 dxy Ryd( 3d) 0.00065 1.87203 261 C 24 dxz Ryd( 3d) 0.00046 1.84354 262 C 24 dyz Ryd( 3d) 0.00080 1.90042 263 C 24 dx2y2 Ryd( 3d) 0.00072 1.96774 264 C 24 dz2 Ryd( 3d) 0.00072 1.98639 265 H 25 S Val( 1S) 0.73984 0.12839 266 H 25 S Ryd( 2S) 0.00237 0.47689 267 H 25 px Ryd( 2p) 0.00014 1.81307 268 H 25 py Ryd( 2p) 0.00079 2.30895 269 H 25 pz Ryd( 2p) 0.00019 1.85050 270 H 26 S Val( 1S) 0.77193 0.10469 271 H 26 S Ryd( 2S) 0.00224 0.47251 272 H 26 px Ryd( 2p) 0.00025 1.90251 273 H 26 py Ryd( 2p) 0.00018 1.85211 274 H 26 pz Ryd( 2p) 0.00069 2.20082 275 H 27 S Val( 1S) 0.78478 0.09749 276 H 27 S Ryd( 2S) 0.00324 0.56957 277 H 27 px Ryd( 2p) 0.00020 1.80514 278 H 27 py Ryd( 2p) 0.00032 1.92169 279 H 27 pz Ryd( 2p) 0.00077 2.24411 280 H 28 S Val( 1S) 0.76843 0.09740 281 H 28 S Ryd( 2S) 0.00217 0.46899 282 H 28 px Ryd( 2p) 0.00036 1.90891 283 H 28 py Ryd( 2p) 0.00027 1.95162 284 H 28 pz Ryd( 2p) 0.00052 2.08653 285 H 29 S Val( 1S) 0.73396 0.11963 286 H 29 S Ryd( 2S) 0.00350 0.56414 287 H 29 px Ryd( 2p) 0.00028 1.89403 288 H 29 py Ryd( 2p) 0.00020 1.88914 289 H 29 pz Ryd( 2p) 0.00080 2.26518 290 H 30 S Val( 1S) 0.77403 0.10769 291 H 30 S Ryd( 2S) 0.00148 0.43769 292 H 30 px Ryd( 2p) 0.00041 1.96250 293 H 30 py Ryd( 2p) 0.00057 2.11841 294 H 30 pz Ryd( 2p) 0.00017 1.83824 295 H 31 S Val( 1S) 0.76151 0.11451 296 H 31 S Ryd( 2S) 0.00191 0.46610 297 H 31 px Ryd( 2p) 0.00038 1.99444 298 H 31 py Ryd( 2p) 0.00046 2.03554 299 H 31 pz Ryd( 2p) 0.00030 1.91814 300 H 32 S Val( 1S) 0.76648 0.10942 301 H 32 S Ryd( 2S) 0.00248 0.46527 302 H 32 px Ryd( 2p) 0.00016 1.81485 303 H 32 py Ryd( 2p) 0.00046 2.06508 304 H 32 pz Ryd( 2p) 0.00049 2.06479 305 H 33 S Val( 1S) 0.76009 0.11442 306 H 33 S Ryd( 2S) 0.00187 0.46240 307 H 33 px Ryd( 2p) 0.00075 2.25454 308 H 33 py Ryd( 2p) 0.00018 1.85342 309 H 33 pz Ryd( 2p) 0.00020 1.83875 310 H 34 S Val( 1S) 0.76895 0.11004 311 H 34 S Ryd( 2S) 0.00235 0.51285 312 H 34 px Ryd( 2p) 0.00028 1.90368 313 H 34 py Ryd( 2p) 0.00015 1.81654 314 H 34 pz Ryd( 2p) 0.00070 2.22186 315 O 35 S Cor( 1S) 1.99972 -19.08878 316 O 35 S Val( 2S) 1.61769 -0.93846 317 O 35 S Ryd( 3S) 0.00137 2.16321 318 O 35 px Val( 2p) 1.76526 -0.38299 319 O 35 px Ryd( 3p) 0.00233 1.28926 320 O 35 py Val( 2p) 1.48061 -0.36111 321 O 35 py Ryd( 3p) 0.00086 1.49034 322 O 35 pz Val( 2p) 1.71839 -0.37027 323 O 35 pz Ryd( 3p) 0.00157 1.36109 324 O 35 dxy Ryd( 3d) 0.00099 3.02295 325 O 35 dxz Ryd( 3d) 0.00100 2.89124 326 O 35 dyz Ryd( 3d) 0.00072 2.99670 327 O 35 dx2y2 Ryd( 3d) 0.00098 3.05447 328 O 35 dz2 Ryd( 3d) 0.00080 2.90225 329 O 36 S Cor( 1S) 1.99976 -18.97311 330 O 36 S Val( 2S) 1.69139 -0.94408 331 O 36 S Ryd( 3S) 0.00091 2.17370 332 O 36 px Val( 2p) 1.61624 -0.30653 333 O 36 px Ryd( 3p) 0.00124 1.27950 334 O 36 py Val( 2p) 1.74916 -0.33002 335 O 36 py Ryd( 3p) 0.00165 1.26143 336 O 36 pz Val( 2p) 1.55133 -0.31303 337 O 36 pz Ryd( 3p) 0.00076 1.18205 338 O 36 dxy Ryd( 3d) 0.00093 2.99489 339 O 36 dxz Ryd( 3d) 0.00090 3.06685 340 O 36 dyz Ryd( 3d) 0.00104 3.12340 341 O 36 dx2y2 Ryd( 3d) 0.00098 2.95620 342 O 36 dz2 Ryd( 3d) 0.00158 2.96322 343 C 37 S Cor( 1S) 1.99926 -10.31846 344 C 37 S Val( 2S) 0.77471 -0.13065 345 C 37 S Ryd( 3S) 0.00841 0.96844 346 C 37 px Val( 2p) 0.76642 0.03337 347 C 37 px Ryd( 3p) 0.02021 0.73500 348 C 37 py Val( 2p) 0.75128 -0.02383 349 C 37 py Ryd( 3p) 0.00699 0.67795 350 C 37 pz Val( 2p) 0.75653 -0.06827 351 C 37 pz Ryd( 3p) 0.00589 0.69363 352 C 37 dxy Ryd( 3d) 0.00576 1.89045 353 C 37 dxz Ryd( 3d) 0.00552 1.74777 354 C 37 dyz Ryd( 3d) 0.00161 1.88103 355 C 37 dx2y2 Ryd( 3d) 0.00316 1.98282 356 C 37 dz2 Ryd( 3d) 0.00166 1.70015 357 C 38 S Cor( 1S) 1.99918 -10.18598 358 C 38 S Val( 2S) 1.06546 -0.26237 359 C 38 S Ryd( 3S) 0.00077 1.49010 360 C 38 px Val( 2p) 1.15502 -0.10856 361 C 38 px Ryd( 3p) 0.00304 0.77039 362 C 38 py Val( 2p) 1.16505 -0.11017 363 C 38 py Ryd( 3p) 0.00274 0.77268 364 C 38 pz Val( 2p) 1.16453 -0.10615 365 C 38 pz Ryd( 3p) 0.00233 0.68077 366 C 38 dxy Ryd( 3d) 0.00082 1.97689 367 C 38 dxz Ryd( 3d) 0.00065 1.98656 368 C 38 dyz Ryd( 3d) 0.00066 2.00622 369 C 38 dx2y2 Ryd( 3d) 0.00049 1.80353 370 C 38 dz2 Ryd( 3d) 0.00039 1.72245 371 C 39 S Cor( 1S) 1.99917 -10.25010 372 C 39 S Val( 2S) 1.02851 -0.25965 373 C 39 S Ryd( 3S) 0.00173 1.33986 374 C 39 px Val( 2p) 0.69757 -0.04212 375 C 39 px Ryd( 3p) 0.00446 0.61778 376 C 39 py Val( 2p) 1.16278 -0.10748 377 C 39 py Ryd( 3p) 0.00467 0.82839 378 C 39 pz Val( 2p) 1.16221 -0.10678 379 C 39 pz Ryd( 3p) 0.00239 0.70610 380 C 39 dxy Ryd( 3d) 0.00138 1.73273 381 C 39 dxz Ryd( 3d) 0.00147 1.79735 382 C 39 dyz Ryd( 3d) 0.00045 1.82790 383 C 39 dx2y2 Ryd( 3d) 0.00209 1.97836 384 C 39 dz2 Ryd( 3d) 0.00121 1.96514 385 C 40 S Cor( 1S) 1.99928 -10.17735 386 C 40 S Val( 2S) 1.03535 -0.23799 387 C 40 S Ryd( 3S) 0.00069 1.43333 388 C 40 px Val( 2p) 1.16016 -0.08702 389 C 40 px Ryd( 3p) 0.00357 0.79051 390 C 40 py Val( 2p) 1.17414 -0.08962 391 C 40 py Ryd( 3p) 0.00386 0.72948 392 C 40 pz Val( 2p) 1.05846 -0.07362 393 C 40 pz Ryd( 3p) 0.00243 0.67256 394 C 40 dxy Ryd( 3d) 0.00051 1.87420 395 C 40 dxz Ryd( 3d) 0.00096 1.96840 396 C 40 dyz Ryd( 3d) 0.00066 1.83888 397 C 40 dx2y2 Ryd( 3d) 0.00055 1.96892 398 C 40 dz2 Ryd( 3d) 0.00064 1.88550 399 C 41 S Cor( 1S) 1.99926 -10.17866 400 C 41 S Val( 2S) 1.04257 -0.24844 401 C 41 S Ryd( 3S) 0.00085 1.42951 402 C 41 px Val( 2p) 1.17354 -0.09611 403 C 41 px Ryd( 3p) 0.00265 0.71686 404 C 41 py Val( 2p) 1.06290 -0.08558 405 C 41 py Ryd( 3p) 0.00193 0.63488 406 C 41 pz Val( 2p) 1.17891 -0.09649 407 C 41 pz Ryd( 3p) 0.00401 0.75905 408 C 41 dxy Ryd( 3d) 0.00059 1.82344 409 C 41 dxz Ryd( 3d) 0.00036 1.80301 410 C 41 dyz Ryd( 3d) 0.00076 1.87983 411 C 41 dx2y2 Ryd( 3d) 0.00079 2.00080 412 C 41 dz2 Ryd( 3d) 0.00073 2.00168 413 C 42 S Cor( 1S) 1.99926 -10.16753 414 C 42 S Val( 2S) 1.03103 -0.23055 415 C 42 S Ryd( 3S) 0.00079 1.46572 416 C 42 px Val( 2p) 1.22474 -0.08973 417 C 42 px Ryd( 3p) 0.00387 0.82163 418 C 42 py Val( 2p) 1.07404 -0.07321 419 C 42 py Ryd( 3p) 0.00336 0.71669 420 C 42 pz Val( 2p) 1.11224 -0.07759 421 C 42 pz Ryd( 3p) 0.00257 0.68419 422 C 42 dxy Ryd( 3d) 0.00061 1.92437 423 C 42 dxz Ryd( 3d) 0.00065 2.00929 424 C 42 dyz Ryd( 3d) 0.00073 1.90130 425 C 42 dx2y2 Ryd( 3d) 0.00070 1.91672 426 C 42 dz2 Ryd( 3d) 0.00061 1.84801 427 H 43 S Val( 1S) 0.73480 0.12184 428 H 43 S Ryd( 2S) 0.00238 0.46291 429 H 43 px Ryd( 2p) 0.00043 1.95730 430 H 43 py Ryd( 2p) 0.00039 2.00657 431 H 43 pz Ryd( 2p) 0.00029 1.97069 432 H 44 S Val( 1S) 0.77512 0.09980 433 H 44 S Ryd( 2S) 0.00227 0.46474 434 H 44 px Ryd( 2p) 0.00067 2.19087 435 H 44 py Ryd( 2p) 0.00017 1.86950 436 H 44 pz Ryd( 2p) 0.00028 1.89264 437 H 45 S Val( 1S) 0.80215 0.06545 438 H 45 S Ryd( 2S) 0.00257 0.49232 439 H 45 px Ryd( 2p) 0.00020 1.82382 440 H 45 py Ryd( 2p) 0.00023 1.83023 441 H 45 pz Ryd( 2p) 0.00080 2.20425 442 H 46 S Val( 1S) 0.76877 0.09057 443 H 46 S Ryd( 2S) 0.00223 0.46072 444 H 46 px Ryd( 2p) 0.00079 2.26117 445 H 46 py Ryd( 2p) 0.00015 1.79325 446 H 46 pz Ryd( 2p) 0.00021 1.87114 447 H 47 S Val( 1S) 0.75717 0.08397 448 H 47 S Ryd( 2S) 0.00166 0.49682 449 H 47 px Ryd( 2p) 0.00038 1.96865 450 H 47 py Ryd( 2p) 0.00035 1.94103 451 H 47 pz Ryd( 2p) 0.00050 2.02648 452 H 48 S Val( 1S) 0.77233 0.09624 453 H 48 S Ryd( 2S) 0.00141 0.41537 454 H 48 px Ryd( 2p) 0.00010 1.75932 455 H 48 py Ryd( 2p) 0.00080 2.23643 456 H 48 pz Ryd( 2p) 0.00026 1.83683 457 H 49 S Val( 1S) 0.74271 0.13409 458 H 49 S Ryd( 2S) 0.00253 0.52299 459 H 49 px Ryd( 2p) 0.00030 1.92529 460 H 49 py Ryd( 2p) 0.00069 2.25103 461 H 49 pz Ryd( 2p) 0.00016 1.82077 462 H 50 S Val( 1S) 0.76534 0.10366 463 H 50 S Ryd( 2S) 0.00235 0.46378 464 H 50 px Ryd( 2p) 0.00019 1.84703 465 H 50 py Ryd( 2p) 0.00020 1.84449 466 H 50 pz Ryd( 2p) 0.00072 2.23285 467 H 51 S Val( 1S) 0.75606 0.11782 468 H 51 S Ryd( 2S) 0.00180 0.46721 469 H 51 px Ryd( 2p) 0.00041 2.02274 470 H 51 py Ryd( 2p) 0.00039 1.98963 471 H 51 pz Ryd( 2p) 0.00034 1.96252 472 H 52 S Val( 1S) 0.75460 0.13030 473 H 52 S Ryd( 2S) 0.00505 0.61705 474 H 52 px Ryd( 2p) 0.00070 2.25278 475 H 52 py Ryd( 2p) 0.00015 1.82616 476 H 52 pz Ryd( 2p) 0.00031 1.94818 477 O 53 S Cor( 1S) 1.99972 -19.10455 478 O 53 S Val( 2S) 1.61625 -0.95325 479 O 53 S Ryd( 3S) 0.00129 2.13411 480 O 53 px Val( 2p) 1.51899 -0.36724 481 O 53 px Ryd( 3p) 0.00135 1.54847 482 O 53 py Val( 2p) 1.67949 -0.39770 483 O 53 py Ryd( 3p) 0.00151 1.29410 484 O 53 pz Val( 2p) 1.76126 -0.39566 485 O 53 pz Ryd( 3p) 0.00189 1.24148 486 O 53 dxy Ryd( 3d) 0.00075 2.98774 487 O 53 dxz Ryd( 3d) 0.00057 2.87985 488 O 53 dyz Ryd( 3d) 0.00097 2.96720 489 O 53 dx2y2 Ryd( 3d) 0.00128 3.09387 490 O 53 dz2 Ryd( 3d) 0.00095 2.86346 491 O 54 S Cor( 1S) 1.99974 -18.99490 492 O 54 S Val( 2S) 1.69124 -0.95931 493 O 54 S Ryd( 3S) 0.00096 2.13105 494 O 54 px Val( 2p) 1.62590 -0.38267 495 O 54 px Ryd( 3p) 0.00073 1.24040 496 O 54 py Val( 2p) 1.72551 -0.32035 497 O 54 py Ryd( 3p) 0.00197 1.29490 498 O 54 pz Val( 2p) 1.58224 -0.30246 499 O 54 pz Ryd( 3p) 0.00116 1.28728 500 O 54 dxy Ryd( 3d) 0.00177 3.06683 501 O 54 dxz Ryd( 3d) 0.00191 3.01400 502 O 54 dyz Ryd( 3d) 0.00005 2.75072 503 O 54 dx2y2 Ryd( 3d) 0.00118 3.27788 504 O 54 dz2 Ryd( 3d) 0.00037 2.92266 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 0.86657 1.99924 3.07457 0.05962 5.13343 C 2 -0.00511 1.99896 3.98589 0.02026 6.00511 C 3 0.86712 1.99924 3.07317 0.06048 5.13288 C 4 -0.00788 1.99896 3.98870 0.02022 6.00788 O 5 -0.58428 1.99971 6.57249 0.01207 8.58428 O 6 -0.60294 1.99976 6.59323 0.00995 8.60294 O 7 -0.57791 1.99971 6.56616 0.01203 8.57791 O 8 -0.61234 1.99977 6.60257 0.01001 8.61234 C 9 -0.65393 1.99934 4.64318 0.01140 6.65393 H 10 0.23105 0.00000 0.76557 0.00338 0.76895 H 11 0.24336 0.00000 0.75386 0.00279 0.75664 H 12 0.23638 0.00000 0.76047 0.00315 0.76362 C 13 -0.65681 1.99933 4.64609 0.01138 6.65681 H 14 0.22671 0.00000 0.76999 0.00330 0.77329 H 15 0.24338 0.00000 0.75384 0.00278 0.75662 H 16 0.25126 0.00000 0.74519 0.00355 0.74874 H 17 0.26417 0.00000 0.72923 0.00660 0.73583 H 18 0.26514 0.00000 0.72915 0.00571 0.73486 C 19 0.87707 1.99927 3.06184 0.06181 5.12293 C 20 -0.56787 1.99917 4.55622 0.01248 6.56787 C 21 -0.07684 1.99915 4.05706 0.02063 6.07684 C 22 -0.44247 1.99929 4.42953 0.01365 6.44247 C 23 -0.46771 1.99926 4.45576 0.01269 6.46771 C 24 -0.44982 1.99927 4.43744 0.01311 6.44982 H 25 0.25668 0.00000 0.73984 0.00348 0.74332 H 26 0.22470 0.00000 0.77193 0.00337 0.77530 H 27 0.21069 0.00000 0.78478 0.00453 0.78931 H 28 0.22825 0.00000 0.76843 0.00332 0.77175 H 29 0.26126 0.00000 0.73396 0.00478 0.73874 H 30 0.22333 0.00000 0.77403 0.00263 0.77667 H 31 0.23544 0.00000 0.76151 0.00305 0.76456 H 32 0.22992 0.00000 0.76648 0.00360 0.77008 H 33 0.23691 0.00000 0.76009 0.00300 0.76309 H 34 0.22757 0.00000 0.76895 0.00348 0.77243 O 35 -0.59230 1.99972 6.58196 0.01063 8.59230 O 36 -0.61787 1.99976 6.60812 0.01000 8.61787 C 37 0.89257 1.99926 3.04895 0.05922 5.10743 C 38 -0.56113 1.99918 4.55007 0.01189 6.56113 C 39 -0.07008 1.99917 4.05107 0.01985 6.07008 C 40 -0.44127 1.99928 4.42811 0.01388 6.44127 C 41 -0.46985 1.99926 4.45791 0.01268 6.46985 C 42 -0.45520 1.99926 4.44205 0.01389 6.45520 H 43 0.26170 0.00000 0.73480 0.00349 0.73830 H 44 0.22148 0.00000 0.77512 0.00340 0.77852 H 45 0.19406 0.00000 0.80215 0.00380 0.80594 H 46 0.22785 0.00000 0.76877 0.00338 0.77215 H 47 0.23994 0.00000 0.75717 0.00289 0.76006 H 48 0.22511 0.00000 0.77233 0.00256 0.77489 H 49 0.25361 0.00000 0.74271 0.00368 0.74639 H 50 0.23119 0.00000 0.76534 0.00347 0.76881 H 51 0.24100 0.00000 0.75606 0.00293 0.75900 H 52 0.23918 0.00000 0.75460 0.00622 0.76082 O 53 -0.58629 1.99972 6.57600 0.01058 8.58629 O 54 -0.63473 1.99974 6.62489 0.01010 8.63473 ======================================================================= * Total * -0.00000 51.98380 147.37941 0.63679 200.00000 Natural Population -------------------------------------------------------- Core 51.98380 ( 99.9688% of 52) Valence 147.37941 ( 99.5807% of 148) Natural Minimal Basis 199.36321 ( 99.6816% of 200) Natural Rydberg Basis 0.63679 ( 0.3184% of 200) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.31)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 1.00)2p( 2.99)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.31)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.69)2p( 4.90)3d( 0.01) O 7 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.91)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.76) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.77) H 15 1S( 0.75) H 16 1S( 0.75) H 17 1S( 0.73)2S( 0.01) H 18 1S( 0.73) C 19 [core]2S( 0.78)2p( 2.29)3S( 0.01)3p( 0.04)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) 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( 4.96) 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( 1.07)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( 0.73) H 44 1S( 0.78) H 45 1S( 0.80) H 46 1S( 0.77) H 47 1S( 0.76) H 48 1S( 0.77) H 49 1S( 0.74) H 50 1S( 0.77) H 51 1S( 0.76) H 52 1S( 0.75)2S( 0.01) O 53 [core]2S( 1.62)2p( 4.96) O 54 [core]2S( 1.69)2p( 4.93)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) 1.90 196.07487 3.92513 26 61 0 13 12 7 0.74 2(2) 1.90 196.19023 3.80977 26 62 0 12 14 8 0.15 3(3) 1.90 195.33928 4.66072 26 63 0 11 12 8 1.03 4(4) 1.90 195.95973 4.04027 26 62 0 12 13 8 0.15 5(5) 1.90 195.33928 4.66072 26 63 0 11 12 8 1.03 6(6) 1.90 195.95973 4.04027 26 62 0 12 13 8 0.15 7(7) 1.90 195.33928 4.66072 26 63 0 11 12 8 1.03 8(8) 1.90 195.95973 4.04027 26 62 0 12 13 8 0.15 9(9) 1.90 195.33928 4.66072 26 63 0 11 12 8 1.03 10(1) 1.80 196.80024 3.19976 26 59 0 15 3 8 0.15 11(2) 1.80 196.25937 3.74063 26 60 0 14 3 8 0.74 12(3) 1.80 196.29415 3.70585 26 60 0 14 3 9 0.15 13(4) 1.80 196.25937 3.74063 26 60 0 14 3 8 0.74 14(5) 1.80 196.29415 3.70585 26 60 0 14 3 9 0.15 15(6) 1.80 196.25937 3.74063 26 60 0 14 3 8 0.74 16(7) 1.80 196.29415 3.70585 26 60 0 14 3 9 0.15 17(8) 1.80 196.25937 3.74063 26 60 0 14 3 8 0.74 18(9) 1.80 196.29415 3.70585 26 60 0 14 3 9 0.15 19(1) 1.70 197.26511 2.73489 26 58 0 16 0 7 0.15 20(2) 1.70 197.26511 2.73489 26 58 0 16 0 7 0.15 21(1) 1.60 197.26511 2.73489 26 58 0 16 0 7 0.15 22(2) 1.60 197.26511 2.73489 26 58 0 16 0 7 0.15 23(1) 1.50 196.00451 3.99549 26 58 0 16 1 8 0.74 24(2) 1.50 197.26511 2.73489 26 58 0 16 0 7 0.15 25(3) 1.50 196.00451 3.99549 26 58 0 16 1 8 0.74 26(4) 1.50 197.26511 2.73489 26 58 0 16 0 7 0.15 27(1) 1.60 197.26511 2.73489 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 51.98380 ( 99.969% of 52) Valence Lewis 145.28131 ( 98.163% of 148) ================== ============================ Total Lewis 197.26511 ( 98.633% of 200) ----------------------------------------------------- Valence non-Lewis 2.26553 ( 1.133% of 200) Rydberg non-Lewis 0.46935 ( 0.235% of 200) ================== ============================ Total non-Lewis 2.73489 ( 1.367% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98303) BD ( 1) C 1 - C 4 ( 48.09%) 0.6935* C 1 s( 39.15%)p 1.55( 60.79%)d 0.00( 0.06%) 0.0001 0.6247 -0.0357 0.6962 -0.0233 -0.3470 -0.0053 -0.0461 0.0089 -0.0134 -0.0050 0.0054 0.0167 -0.0107 ( 51.91%) 0.7205* C 4 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0001 0.5184 -0.0052 -0.7508 -0.0096 0.3975 -0.0150 0.0920 0.0056 -0.0200 -0.0020 0.0022 0.0107 -0.0124 2. (1.99206) BD ( 1) C 1 - O 7 ( 30.05%) 0.5482* C 1 s( 27.34%)p 2.65( 72.34%)d 0.01( 0.32%) -0.0001 0.5228 0.0110 -0.1373 -0.0385 0.7209 0.0371 -0.4265 -0.0001 -0.0035 0.0066 -0.0420 -0.0371 -0.0020 ( 69.95%) 0.8364* O 7 s( 33.38%)p 1.99( 66.55%)d 0.00( 0.07%) -0.0001 0.5777 0.0041 0.0833 -0.0086 -0.6989 -0.0037 0.4123 0.0091 -0.0125 0.0057 -0.0158 -0.0160 -0.0072 3. (1.99414) BD ( 1) C 1 - O 8 ( 33.10%) 0.5753* C 1 s( 33.28%)p 2.00( 66.54%)d 0.01( 0.18%) -0.0003 0.5746 0.0517 -0.6178 -0.0549 -0.2666 -0.0071 0.4570 0.0260 0.0208 -0.0311 -0.0100 0.0178 -0.0003 ( 66.90%) 0.8179* O 8 s( 44.00%)p 1.27( 55.91%)d 0.00( 0.09%) 0.0000 0.6631 0.0171 0.5643 0.0133 0.2971 0.0088 -0.3899 -0.0113 0.0162 -0.0205 -0.0094 0.0104 -0.0011 4. (1.98888) BD ( 2) C 1 - O 8 ( 30.38%) 0.5511* C 1 s( 0.02%)p99.99( 99.41%)d22.72( 0.56%) 0.0000 -0.0153 0.0037 0.3302 -0.0168 0.5324 -0.0116 0.7750 -0.0267 -0.0401 -0.0294 0.0005 -0.0005 0.0562 ( 69.62%) 0.8344* O 8 s( 0.03%)p99.99( 99.82%)d 5.55( 0.15%) -0.0000 -0.0166 -0.0004 0.2850 -0.0008 0.5367 0.0014 0.7930 0.0065 0.0198 0.0172 -0.0004 0.0009 -0.0289 5. (1.98320) BD ( 1) C 2 - C 3 ( 51.89%) 0.7203* C 2 s( 26.86%)p 2.72( 73.07%)d 0.00( 0.07%) 0.0001 0.5183 -0.0046 0.7580 0.0078 -0.0685 0.0097 0.3887 -0.0133 -0.0061 0.0194 -0.0025 0.0164 -0.0034 ( 48.11%) 0.6936* C 3 s( 39.30%)p 1.54( 60.64%)d 0.00( 0.06%) 0.0001 0.6259 -0.0351 -0.7026 0.0222 0.0877 0.0120 -0.3232 -0.0025 -0.0005 0.0133 0.0031 0.0199 -0.0074 6. (1.98025) BD ( 1) C 2 - O 7 ( 30.20%) 0.5496* C 2 s( 17.95%)p 4.55( 81.75%)d 0.02( 0.31%) -0.0002 0.4231 0.0218 -0.6211 -0.0364 -0.2530 0.0158 0.6050 0.0058 0.0197 -0.0416 -0.0227 0.0150 0.0145 ( 69.80%) 0.8354* O 7 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.07%) -0.0002 0.5385 -0.0006 0.5965 -0.0093 0.1820 0.0076 -0.5659 -0.0036 -0.0028 -0.0209 0.0005 0.0150 -0.0028 7. (1.97902) BD ( 1) C 2 - C 13 ( 52.19%) 0.7224* C 2 s( 30.61%)p 2.27( 69.35%)d 0.00( 0.04%) -0.0001 0.5530 0.0165 -0.1803 -0.0127 0.7739 -0.0151 -0.2484 -0.0002 -0.0058 0.0028 -0.0070 -0.0135 -0.0090 ( 47.81%) 0.6914* C 13 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) 0.0005 0.5289 0.0176 0.1819 -0.0078 -0.7786 -0.0140 0.2828 -0.0004 -0.0078 0.0027 -0.0114 -0.0149 -0.0076 8. (1.95980) BD ( 1) C 2 - H 18 ( 63.60%) 0.7975* C 2 s( 24.61%)p 3.06( 75.36%)d 0.00( 0.03%) 0.0002 -0.4957 0.0187 0.0591 0.0085 0.5752 -0.0146 0.6472 0.0080 0.0025 0.0009 -0.0162 0.0088 -0.0008 ( 36.40%) 0.6034* H 18 s( 99.87%)p 0.00( 0.13%) -0.9994 0.0066 -0.0035 -0.0216 -0.0279 9. (1.99191) BD ( 1) C 3 - O 5 ( 29.88%) 0.5466* C 3 s( 27.14%)p 2.67( 72.54%)d 0.01( 0.32%) -0.0001 0.5208 0.0100 0.1371 0.0390 -0.6478 -0.0125 0.5330 0.0342 -0.0069 0.0010 -0.0455 -0.0326 0.0067 ( 70.12%) 0.8374* O 5 s( 33.20%)p 2.01( 66.72%)d 0.00( 0.07%) -0.0001 0.5762 0.0032 -0.0801 0.0092 0.6237 0.0088 -0.5212 -0.0002 -0.0096 0.0101 -0.0211 -0.0083 0.0059 10. (1.99430) BD ( 1) C 3 - O 6 ( 33.01%) 0.5745* C 3 s( 33.32%)p 2.00( 66.50%)d 0.01( 0.18%) -0.0003 0.5749 0.0522 0.6239 0.0560 0.5109 0.0248 -0.1048 0.0000 0.0362 -0.0092 -0.0026 0.0080 -0.0189 ( 66.99%) 0.8185* O 6 s( 44.41%)p 1.25( 55.50%)d 0.00( 0.09%) 0.0000 0.6662 0.0169 -0.5714 -0.0129 -0.4486 -0.0127 0.1641 0.0044 0.0244 -0.0092 -0.0050 0.0048 -0.0124 11. (1.98937) BD ( 2) C 3 - O 6 ( 30.71%) 0.5541* C 3 s( 0.04%)p99.99( 99.40%)d12.62( 0.56%) -0.0000 -0.0210 0.0012 -0.3044 0.0132 0.5530 -0.0236 0.7710 -0.0187 0.0159 0.0480 0.0309 -0.0416 -0.0187 ( 69.29%) 0.8324* O 6 s( 0.04%)p99.99( 99.80%)d 3.47( 0.15%) -0.0000 -0.0211 -0.0002 -0.2505 0.0004 0.5727 0.0061 0.7793 0.0042 -0.0111 -0.0252 -0.0151 0.0215 0.0097 12. (1.98029) BD ( 1) C 4 - O 5 ( 30.56%) 0.5528* C 4 s( 18.09%)p 4.51( 81.61%)d 0.02( 0.30%) -0.0002 0.4247 0.0223 0.6298 0.0368 0.6456 -0.0006 -0.0319 0.0167 0.0456 -0.0043 -0.0044 -0.0082 -0.0284 ( 69.44%) 0.8333* O 5 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.07%) -0.0002 0.5373 0.0002 -0.6055 0.0092 -0.5862 -0.0069 -0.0150 0.0059 0.0189 0.0093 0.0032 0.0112 -0.0106 13. (1.97941) BD ( 1) C 4 - C 9 ( 51.85%) 0.7201* C 4 s( 30.36%)p 2.29( 69.61%)d 0.00( 0.04%) -0.0001 0.5507 0.0174 0.1856 0.0135 -0.5125 0.0055 0.6313 -0.0146 -0.0053 0.0045 -0.0153 -0.0035 0.0087 ( 48.15%) 0.6939* C 9 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0005 0.5325 0.0166 -0.1824 0.0087 0.5408 0.0036 -0.6242 -0.0129 -0.0052 0.0061 -0.0177 -0.0062 0.0071 14. (1.95951) BD ( 1) C 4 - H 17 ( 63.70%) 0.7981* C 4 s( 24.71%)p 3.05( 75.26%)d 0.00( 0.03%) 0.0002 -0.4967 0.0191 -0.0369 -0.0112 0.4003 0.0110 0.7685 -0.0120 0.0005 -0.0037 -0.0098 0.0003 -0.0154 ( 36.30%) 0.6025* H 17 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0084 0.0059 -0.0171 -0.0318 15. (1.98743) BD ( 1) C 9 - H 10 ( 61.67%) 0.7853* C 9 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) 0.0000 0.4882 -0.0056 0.0379 0.0065 0.4164 -0.0183 0.7656 0.0067 0.0007 -0.0001 0.0127 -0.0043 0.0091 ( 38.33%) 0.6191* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0015 -0.0141 -0.0275 16. (1.97925) BD ( 1) C 9 - H 11 ( 62.01%) 0.7875* C 9 s( 23.79%)p 3.20( 76.18%)d 0.00( 0.03%) -0.0000 -0.4878 0.0046 0.6108 -0.0097 0.6207 0.0069 -0.0564 -0.0146 -0.0139 -0.0012 -0.0010 -0.0021 0.0083 ( 37.99%) 0.6163* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0005 -0.0225 -0.0216 0.0037 17. (1.98510) BD ( 1) C 9 - H 12 ( 61.84%) 0.7864* C 9 s( 23.98%)p 3.17( 76.00%)d 0.00( 0.03%) 0.0000 0.4897 -0.0029 0.7692 -0.0073 -0.3848 -0.0044 -0.1412 0.0148 -0.0094 -0.0067 0.0031 0.0084 -0.0075 ( 38.16%) 0.6177* H 12 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0014 -0.0274 0.0132 0.0048 18. (1.98708) BD ( 1) C 13 - H 14 ( 61.45%) 0.7839* C 13 s( 23.74%)p 3.21( 76.23%)d 0.00( 0.03%) 0.0000 0.4872 -0.0060 -0.0187 -0.0068 0.5671 0.0138 0.6633 -0.0143 0.0010 0.0003 0.0132 -0.0051 0.0082 ( 38.55%) 0.6209* H 14 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0021 0.0011 -0.0208 -0.0227 19. (1.97811) BD ( 1) C 13 - H 15 ( 61.99%) 0.7873* C 13 s( 23.68%)p 3.22( 76.29%)d 0.00( 0.03%) -0.0000 0.4866 -0.0048 0.6078 -0.0098 0.2657 0.0160 -0.5679 -0.0014 0.0036 -0.0136 -0.0028 0.0080 0.0013 ( 38.01%) 0.6165* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0005 -0.0221 -0.0107 0.0195 20. (1.98416) BD ( 1) C 13 - H 16 ( 62.65%) 0.7915* C 13 s( 24.58%)p 3.07( 75.40%)d 0.00( 0.03%) -0.0000 -0.4958 0.0030 0.7724 -0.0091 -0.0118 -0.0145 0.3962 -0.0007 -0.0030 -0.0104 -0.0008 -0.0114 0.0025 ( 37.35%) 0.6112* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0287 -0.0017 -0.0149 21. (1.98727) BD ( 1) C 19 - C 20 ( 48.06%) 0.6933* C 19 s( 40.66%)p 1.46( 59.28%)d 0.00( 0.05%) 0.0001 0.6365 -0.0381 -0.5599 0.0186 0.2584 0.0294 0.4597 -0.0099 -0.0059 -0.0171 0.0075 0.0124 0.0025 ( 51.94%) 0.7207* C 20 s( 25.56%)p 2.91( 74.38%)d 0.00( 0.06%) 0.0002 0.5056 0.0034 0.5917 0.0143 -0.3175 0.0162 -0.5408 -0.0007 -0.0105 -0.0161 0.0109 0.0080 0.0016 22. (1.99275) BD ( 1) C 19 - O 35 ( 29.78%) 0.5457* C 19 s( 26.62%)p 2.74( 73.05%)d 0.01( 0.33%) -0.0001 0.5158 0.0116 0.2337 0.0369 -0.8196 -0.0349 0.0339 -0.0204 -0.0192 0.0085 -0.0073 -0.0447 -0.0285 ( 70.22%) 0.8380* O 35 s( 33.72%)p 1.96( 66.21%)d 0.00( 0.07%) -0.0001 0.5807 0.0019 -0.2231 0.0039 0.7812 0.0068 -0.0442 -0.0054 -0.0177 -0.0017 0.0042 -0.0140 -0.0130 23. (1.99464) BD ( 1) C 19 - O 36 ( 32.73%) 0.5721* C 19 s( 32.60%)p 2.06( 67.20%)d 0.01( 0.20%) -0.0002 0.5683 0.0549 0.4235 0.0338 0.4581 0.0224 -0.5282 -0.0469 0.0243 -0.0239 -0.0272 0.0015 0.0083 ( 67.27%) 0.8202* O 36 s( 44.87%)p 1.23( 55.05%)d 0.00( 0.09%) 0.0000 0.6696 0.0166 -0.3468 -0.0078 -0.4341 -0.0111 0.4914 0.0125 0.0153 -0.0144 -0.0198 -0.0024 0.0051 24. (1.98947) BD ( 2) C 19 - O 36 ( 30.52%) 0.5525* C 19 s( 0.01%)p99.99( 99.40%)d56.14( 0.59%) -0.0000 -0.0098 0.0029 0.6671 -0.0357 0.2131 -0.0143 0.7083 -0.0195 0.0379 -0.0073 0.0208 0.0148 -0.0611 ( 69.48%) 0.8335* O 36 s( 0.01%)p99.99( 99.84%)d12.94( 0.15%) 0.0000 -0.0107 0.0002 0.6772 0.0029 0.2317 -0.0006 0.6972 0.0056 -0.0193 0.0039 -0.0096 -0.0078 0.0309 25. (1.97548) BD ( 1) C 20 - C 22 ( 50.81%) 0.7128* C 20 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) 0.0001 0.5304 0.0080 -0.7546 -0.0166 -0.3674 0.0202 -0.1141 0.0103 0.0148 0.0042 0.0055 0.0068 -0.0075 ( 49.19%) 0.7014* C 22 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0003 0.5177 0.0075 0.7815 -0.0066 0.3313 0.0234 0.1008 0.0135 0.0127 0.0033 0.0028 0.0142 -0.0112 26. (1.97509) BD ( 1) C 20 - H 25 ( 62.79%) 0.7924* C 20 s( 23.28%)p 3.29( 76.70%)d 0.00( 0.02%) -0.0002 0.4825 -0.0005 -0.0628 0.0057 0.8643 -0.0062 -0.1255 0.0132 0.0007 -0.0001 -0.0050 -0.0134 -0.0063 ( 37.21%) 0.6100* H 25 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 -0.0002 -0.0314 0.0049 27. (1.96341) BD ( 1) C 20 - H 29 ( 63.02%) 0.7938* C 20 s( 22.93%)p 3.36( 77.05%)d 0.00( 0.03%) -0.0002 0.4788 -0.0069 0.2747 -0.0009 -0.1274 0.0266 0.8234 0.0023 -0.0039 0.0111 -0.0070 0.0030 0.0096 ( 36.98%) 0.6081* H 29 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0038 -0.0117 0.0014 -0.0315 28. (1.98713) BD ( 1) C 21 - C 23 ( 49.62%) 0.7044* C 21 s( 30.74%)p 2.25( 69.22%)d 0.00( 0.04%) 0.0002 0.5544 0.0030 -0.7416 0.0012 -0.1942 -0.0295 -0.3218 0.0071 0.0065 0.0136 0.0030 0.0137 -0.0052 ( 50.38%) 0.7098* C 23 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0003 0.5189 0.0106 0.7700 0.0129 0.2268 -0.0181 0.2920 0.0041 0.0095 0.0125 0.0032 0.0131 -0.0077 29. (1.98544) BD ( 1) C 21 - H 27 ( 61.10%) 0.7817* C 21 s( 25.80%)p 2.88( 74.17%)d 0.00( 0.03%) -0.0000 0.5076 -0.0181 -0.0539 0.0198 0.3928 -0.0257 0.7638 0.0102 -0.0027 -0.0008 0.0141 -0.0039 0.0111 ( 38.90%) 0.6237* H 27 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0047 -0.0016 -0.0131 -0.0305 30. (1.98212) BD ( 1) C 21 - H 30 ( 61.29%) 0.7829* C 21 s( 24.50%)p 3.08( 75.46%)d 0.00( 0.04%) -0.0001 0.4950 0.0033 0.5222 0.0046 -0.6908 0.0254 0.0640 0.0011 -0.0168 0.0026 0.0007 -0.0031 -0.0082 ( 38.71%) 0.6222* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0193 0.0249 -0.0035 31. (1.98839) BD ( 1) C 21 - O 35 ( 30.43%) 0.5516* C 21 s( 18.92%)p 4.27( 80.78%)d 0.02( 0.31%) 0.0000 0.4342 0.0257 0.4141 0.0434 0.5725 -0.0022 -0.5533 -0.0242 0.0278 -0.0264 -0.0383 -0.0113 0.0023 ( 69.57%) 0.8341* O 35 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.06%) -0.0002 0.5485 0.0018 -0.4143 0.0108 -0.4956 -0.0109 0.5301 -0.0023 0.0089 -0.0202 -0.0100 0.0063 0.0042 32. (1.98490) BD ( 1) C 22 - C 24 ( 50.17%) 0.7083* C 22 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0002 0.5297 0.0062 0.0078 -0.0273 -0.7021 0.0025 -0.4744 -0.0075 -0.0010 -0.0007 0.0165 -0.0113 -0.0014 ( 49.83%) 0.7059* C 24 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5252 0.0068 0.0221 -0.0283 0.6908 0.0120 0.4949 -0.0070 0.0011 0.0023 0.0171 -0.0116 0.0004 33. (1.98142) BD ( 1) C 22 - H 26 ( 61.43%) 0.7838* C 22 s( 22.57%)p 3.43( 77.40%)d 0.00( 0.03%) -0.0001 0.4751 -0.0073 -0.3409 -0.0127 -0.1793 0.0137 0.7907 -0.0050 0.0020 -0.0112 -0.0057 0.0005 0.0124 ( 38.57%) 0.6211* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 0.0132 0.0053 -0.0277 34. (1.97897) BD ( 1) C 22 - H 31 ( 61.82%) 0.7862* C 22 s( 22.46%)p 3.45( 77.51%)d 0.00( 0.03%) 0.0001 -0.4739 0.0038 0.5216 0.0046 -0.6033 0.0072 0.3726 -0.0150 0.0125 -0.0079 0.0093 0.0016 0.0028 ( 38.18%) 0.6179* H 31 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0191 0.0214 -0.0121 35. (1.98231) BD ( 1) C 23 - C 24 ( 50.25%) 0.7089* C 23 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0003 0.5294 0.0067 -0.4335 -0.0169 0.6593 -0.0156 -0.3098 -0.0128 -0.0123 0.0058 -0.0096 -0.0076 -0.0082 ( 49.75%) 0.7054* C 24 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0003 0.5240 0.0070 0.4388 -0.0151 -0.6496 -0.0247 0.3307 -0.0130 -0.0145 0.0091 -0.0103 -0.0052 -0.0055 36. (1.97292) BD ( 1) C 23 - H 28 ( 61.42%) 0.7837* C 23 s( 22.23%)p 3.50( 77.74%)d 0.00( 0.03%) 0.0001 -0.4714 0.0086 0.4571 0.0004 0.3711 0.0147 -0.6560 0.0133 -0.0056 0.0109 0.0102 -0.0006 -0.0085 ( 38.58%) 0.6211* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 -0.0172 -0.0137 0.0223 37. (1.97953) BD ( 1) C 23 - H 32 ( 61.65%) 0.7852* C 23 s( 22.75%)p 3.39( 77.22%)d 0.00( 0.03%) 0.0001 -0.4770 0.0053 -0.0953 0.0093 0.6126 0.0025 0.6225 -0.0145 0.0020 0.0034 -0.0148 0.0069 -0.0045 ( 38.35%) 0.6192* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 0.0030 -0.0221 -0.0218 38. (1.97730) BD ( 1) C 24 - H 33 ( 61.87%) 0.7866* C 24 s( 22.66%)p 3.41( 77.31%)d 0.00( 0.03%) 0.0001 -0.4760 0.0007 0.8349 -0.0129 0.2446 -0.0063 0.1258 0.0127 -0.0083 -0.0041 -0.0013 -0.0125 0.0077 ( 38.13%) 0.6175* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0294 -0.0083 -0.0056 39. (1.97687) BD ( 1) C 24 - H 34 ( 61.56%) 0.7846* C 24 s( 22.18%)p 3.51( 77.79%)d 0.00( 0.04%) 0.0001 -0.4708 0.0107 -0.3293 0.0233 -0.1991 0.0073 0.7932 0.0095 -0.0040 0.0114 0.0069 -0.0025 -0.0124 ( 38.44%) 0.6200* H 34 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0037 0.0102 0.0059 -0.0290 40. (1.98663) BD ( 1) C 37 - C 38 ( 48.21%) 0.6943* C 37 s( 40.77%)p 1.45( 59.18%)d 0.00( 0.05%) 0.0001 0.6374 -0.0378 0.4867 -0.0345 0.4700 0.0026 -0.3642 -0.0142 0.0173 -0.0130 -0.0070 0.0032 -0.0031 ( 51.79%) 0.7197* C 38 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0002 0.5061 0.0043 -0.5324 -0.0178 -0.5282 -0.0030 0.4246 -0.0141 0.0170 -0.0119 -0.0113 -0.0018 -0.0024 41. (1.99292) BD ( 1) C 37 - O 53 ( 29.82%) 0.5461* C 37 s( 26.70%)p 2.73( 72.98%)d 0.01( 0.33%) 0.0001 -0.5165 -0.0131 -0.2975 0.0179 0.6746 0.0425 -0.4280 -0.0278 0.0335 -0.0225 0.0330 0.0234 0.0051 ( 70.18%) 0.8377* O 53 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0001 -0.5821 -0.0022 0.2911 0.0094 -0.6416 -0.0027 0.4049 0.0011 0.0053 -0.0034 0.0204 0.0156 0.0017 42. (1.99439) BD ( 1) C 37 - O 54 ( 32.65%) 0.5714* C 37 s( 32.36%)p 2.08( 67.44%)d 0.01( 0.20%) 0.0002 -0.5663 -0.0536 0.8108 0.0593 -0.1066 0.0055 -0.0449 -0.0081 0.0081 0.0044 -0.0046 -0.0386 0.0208 ( 67.35%) 0.8207* O 54 s( 44.70%)p 1.24( 55.21%)d 0.00( 0.09%) -0.0000 -0.6684 -0.0175 -0.7367 -0.0172 0.0903 0.0029 -0.0312 -0.0019 0.0068 -0.0017 -0.0017 -0.0247 0.0139 43. (1.98812) BD ( 2) C 37 - O 54 ( 29.76%) 0.5456* C 37 s( 0.05%)p99.99( 99.37%)d12.56( 0.59%) -0.0000 -0.0185 -0.0112 0.1041 0.0049 0.5529 -0.0207 0.8220 -0.0322 -0.0416 -0.0625 0.0074 -0.0139 0.0003 ( 70.24%) 0.8381* O 54 s( 0.06%)p99.99( 99.80%)d 2.58( 0.14%) 0.0000 -0.0237 -0.0003 0.0550 0.0062 0.5601 0.0032 0.8253 0.0045 0.0210 0.0311 -0.0037 0.0047 0.0005 44. (1.97241) BD ( 1) C 38 - C 40 ( 51.61%) 0.7184* C 38 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.03%) 0.0001 0.5316 0.0059 0.5162 0.0039 0.4135 0.0205 0.5280 -0.0185 0.0083 0.0122 0.0078 0.0044 0.0071 ( 48.39%) 0.6956* C 40 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0004 0.5118 0.0087 -0.5191 -0.0002 -0.4567 0.0145 -0.5084 -0.0244 0.0144 0.0138 0.0117 0.0005 0.0005 45. (1.97524) BD ( 1) C 38 - H 43 ( 63.06%) 0.7941* C 38 s( 23.63%)p 3.23( 76.34%)d 0.00( 0.02%) -0.0002 0.4861 0.0001 -0.4731 0.0097 0.5650 -0.0105 -0.4692 -0.0056 -0.0099 0.0087 -0.0084 0.0014 -0.0003 ( 36.94%) 0.6078* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0188 -0.0198 0.0167 46. (1.96609) BD ( 1) C 38 - H 47 ( 61.85%) 0.7865* C 38 s( 22.39%)p 3.46( 77.57%)d 0.00( 0.03%) 0.0002 -0.4732 0.0068 -0.4744 0.0082 0.4793 -0.0161 0.5658 0.0214 0.0091 0.0081 -0.0120 0.0047 0.0022 ( 38.15%) 0.6177* H 47 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 0.0163 -0.0143 -0.0232 47. (1.98762) BD ( 1) C 39 - C 41 ( 50.10%) 0.7078* C 39 s( 31.04%)p 2.22( 68.92%)d 0.00( 0.04%) 0.0002 0.5571 0.0021 0.3625 0.0191 0.5317 -0.0204 0.5235 0.0106 0.0097 0.0088 0.0146 -0.0048 0.0016 ( 49.90%) 0.7064* C 41 s( 26.59%)p 2.76( 73.35%)d 0.00( 0.05%) 0.0002 0.5156 0.0117 -0.4171 0.0039 -0.5262 -0.0222 -0.5312 0.0025 0.0108 0.0126 0.0152 -0.0030 0.0018 48. (1.98621) BD ( 1) C 39 - H 45 ( 60.21%) 0.7760* C 39 s( 25.09%)p 2.98( 74.88%)d 0.00( 0.04%) -0.0000 0.5006 -0.0177 0.2926 0.0075 0.0727 -0.0315 -0.8104 0.0027 0.0008 -0.0094 -0.0034 -0.0006 0.0164 ( 39.79%) 0.6308* H 45 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0043 -0.0122 -0.0004 0.0291 49. (1.98290) BD ( 1) C 39 - H 48 ( 61.39%) 0.7835* C 39 s( 24.75%)p 3.04( 75.22%)d 0.00( 0.04%) 0.0001 -0.4975 -0.0031 -0.0727 0.0158 0.8241 -0.0112 -0.2588 0.0183 0.0009 0.0008 0.0079 0.0168 0.0050 ( 38.61%) 0.6214* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0029 -0.0305 0.0090 50. (1.98846) BD ( 1) C 39 - O 53 ( 30.37%) 0.5511* C 39 s( 19.08%)p 4.22( 80.61%)d 0.02( 0.31%) 0.0000 0.4361 0.0260 -0.8786 -0.0392 0.1751 -0.0284 -0.0326 0.0092 -0.0197 0.0056 -0.0024 0.0438 -0.0278 ( 69.63%) 0.8344* O 53 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.06%) -0.0002 0.5485 0.0014 0.8271 -0.0028 -0.1191 -0.0141 0.0043 0.0068 0.0051 -0.0067 -0.0022 0.0206 -0.0122 51. (1.98462) BD ( 1) C 40 - C 42 ( 50.26%) 0.7089* C 40 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) 0.0002 0.5305 0.0055 0.1073 0.0101 -0.3681 0.0231 0.7552 0.0110 -0.0007 0.0042 -0.0145 -0.0042 0.0126 ( 49.74%) 0.7053* C 42 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 0.0071 -0.0931 0.0057 0.3155 0.0302 -0.7848 0.0055 -0.0016 0.0039 -0.0105 -0.0029 0.0174 52. (1.98095) BD ( 1) C 40 - H 44 ( 61.26%) 0.7827* C 40 s( 22.62%)p 3.42( 77.35%)d 0.00( 0.03%) -0.0001 0.4756 -0.0067 0.7777 -0.0051 0.0935 0.0181 -0.3994 0.0018 0.0015 -0.0129 -0.0019 0.0119 -0.0027 ( 38.74%) 0.6224* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 -0.0274 -0.0056 0.0136 53. (1.97723) BD ( 1) C 40 - H 49 ( 62.76%) 0.7922* C 40 s( 22.95%)p 3.36( 77.02%)d 0.00( 0.03%) -0.0001 0.4790 -0.0047 -0.3363 0.0161 0.8038 -0.0018 0.1032 -0.0046 -0.0111 -0.0022 0.0036 -0.0094 -0.0085 ( 37.24%) 0.6103* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0031 0.0130 -0.0292 -0.0049 54. (1.98241) BD ( 1) C 41 - C 42 ( 50.77%) 0.7125* C 41 s( 28.38%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0003 0.5327 0.0052 -0.3002 0.0121 0.7900 0.0041 -0.0298 0.0229 -0.0117 0.0032 -0.0028 -0.0113 -0.0099 ( 49.23%) 0.7016* C 42 s( 27.22%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0003 0.5216 0.0081 0.3073 0.0162 -0.7949 -0.0032 -0.0077 0.0268 -0.0127 0.0002 0.0017 -0.0146 -0.0096 55. (1.97341) BD ( 1) C 41 - H 46 ( 61.42%) 0.7837* C 41 s( 22.27%)p 3.49( 77.70%)d 0.00( 0.03%) -0.0001 0.4718 -0.0081 0.8553 0.0014 -0.0016 -0.0044 -0.2123 0.0191 -0.0026 -0.0094 0.0011 0.0139 -0.0063 ( 38.58%) 0.6211* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0029 -0.0308 -0.0011 0.0058 56. (1.97932) BD ( 1) C 41 - H 50 ( 61.70%) 0.7855* C 41 s( 22.71%)p 3.40( 77.26%)d 0.00( 0.03%) -0.0001 0.4765 -0.0055 -0.0599 0.0157 -0.3130 0.0040 0.8190 -0.0074 0.0014 -0.0024 -0.0108 -0.0013 0.0134 ( 38.30%) 0.6189* H 50 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0031 0.0012 0.0104 -0.0293 57. (1.97541) BD ( 1) C 42 - H 51 ( 62.03%) 0.7876* C 42 s( 22.47%)p 3.45( 77.50%)d 0.00( 0.03%) -0.0001 0.4741 -0.0011 0.5447 -0.0186 0.5168 -0.0033 0.4592 0.0020 0.0110 0.0097 0.0090 0.0011 -0.0016 ( 37.97%) 0.6162* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0175 -0.0191 -0.0172 58. (1.97600) BD ( 1) C 42 - H 52 ( 62.33%) 0.7895* C 42 s( 22.77%)p 3.39( 77.20%)d 0.00( 0.03%) 0.0001 -0.4770 0.0113 0.7739 -0.0134 -0.0102 -0.0176 -0.4149 -0.0165 -0.0013 0.0121 -0.0005 -0.0132 0.0041 ( 37.67%) 0.6138* H 52 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0058 -0.0277 0.0036 0.0168 59. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 60. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 -0.0000 -0.0001 0.0000 -0.0001 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 0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 62. (1.99897) CR ( 1) C 4 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 63. (1.99971) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 64. (1.99976) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0002 0.0000 0.0003 -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%)p 0.00( 0.00%) 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 0.0001 -0.0000 -0.0003 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 68. (1.99933) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0004 0.0000 -0.0002 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 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 70. (1.99917) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 71. (1.99915) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0001 -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 -0.0003 0.0000 0.0001 -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 -0.0001 0.0000 -0.0003 0.0000 0.0000 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 -0.0001 0.0000 0.0000 0.0000 -0.0003 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 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 76. (1.99975) CR ( 1) O 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0001 0.0000 0.0003 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 77. (1.99926) CR ( 1) C 37 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 78. (1.99918) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 79. (1.99917) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0001 -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 0.0002 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 81. (1.99926) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0003 -0.0000 -0.0001 0.0000 0.0002 -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 -0.0001 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 83. (1.99972) CR ( 1) O 53 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 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 -0.0003 -0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 85. (1.95595) LP ( 1) O 5 s( 37.54%)p 1.66( 62.42%)d 0.00( 0.04%) -0.0002 0.6127 0.0019 0.6505 -0.0024 -0.1217 0.0014 0.4315 -0.0014 0.0056 -0.0160 0.0017 -0.0117 -0.0008 86. (1.80595) LP ( 2) O 5 s( 0.36%)p99.99( 99.57%)d 0.18( 0.07%) 0.0001 0.0599 -0.0037 -0.4506 0.0037 0.5015 0.0019 0.7356 0.0008 -0.0117 -0.0058 -0.0028 0.0041 -0.0217 87. (1.97314) LP ( 1) O 6 s( 55.54%)p 0.80( 44.44%)d 0.00( 0.02%) -0.0005 0.7452 -0.0099 0.5118 -0.0016 0.4107 -0.0019 -0.1172 0.0021 -0.0103 0.0021 0.0037 -0.0021 0.0061 88. (1.84496) LP ( 2) O 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0001 0.0096 0.0001 -0.5895 0.0066 0.5483 -0.0056 -0.5922 0.0053 -0.0013 0.0112 0.0140 0.0244 -0.0057 89. (1.95619) LP ( 1) O 7 s( 37.32%)p 1.68( 62.64%)d 0.00( 0.04%) -0.0001 0.6109 0.0017 -0.6457 0.0018 0.4553 -0.0012 0.0467 -0.0002 0.0173 0.0005 -0.0030 -0.0048 0.0103 90. (1.79643) LP ( 2) O 7 s( 0.29%)p99.99( 99.64%)d 0.24( 0.07%) 0.0001 0.0534 -0.0034 0.4685 -0.0038 0.5199 -0.0002 0.7118 0.0013 0.0007 0.0128 -0.0132 0.0186 0.0028 91. (1.97294) LP ( 1) O 8 s( 55.98%)p 0.79( 44.01%)d 0.00( 0.02%) -0.0005 0.7481 -0.0099 -0.4985 0.0008 -0.2465 0.0021 0.3617 -0.0006 -0.0053 0.0092 0.0057 -0.0043 0.0010 92. (1.84828) LP ( 2) O 8 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0001 0.0051 0.0002 0.5920 -0.0069 -0.7494 0.0072 0.2945 -0.0032 -0.0109 -0.0035 0.0157 0.0219 -0.0088 93. (1.95946) LP ( 1) O 35 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) -0.0002 0.6012 0.0015 0.5739 -0.0018 -0.3089 0.0008 -0.4619 -0.0001 0.0102 0.0132 -0.0083 -0.0075 0.0003 94. (1.80329) LP ( 2) O 35 s( 0.03%)p99.99( 99.90%)d 1.98( 0.06%) -0.0000 0.0177 0.0030 0.6697 -0.0025 0.2182 -0.0022 0.7091 0.0007 0.0055 -0.0046 0.0124 -0.0150 0.0145 95. (1.97033) LP ( 1) O 36 s( 55.09%)p 0.81( 44.89%)d 0.00( 0.02%) -0.0005 0.7422 -0.0100 0.3376 -0.0004 0.3748 -0.0034 -0.4410 0.0003 -0.0052 0.0082 0.0082 0.0016 -0.0015 96. (1.85169) LP ( 2) O 36 s( 0.04%)p99.99( 99.87%)d 2.40( 0.09%) -0.0001 0.0195 0.0010 -0.5530 0.0050 0.7850 -0.0081 0.2766 -0.0017 -0.0019 -0.0156 0.0107 0.0215 0.0095 97. (1.95867) LP ( 1) O 53 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) -0.0002 0.6001 0.0015 -0.4734 0.0014 -0.5113 0.0017 0.3924 -0.0011 -0.0140 0.0101 0.0100 0.0025 0.0023 98. (1.79890) LP ( 2) O 53 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0026 0.0032 -0.0778 0.0018 -0.5585 -0.0004 -0.8255 0.0011 -0.0075 -0.0076 -0.0080 0.0098 0.0196 99. (1.96711) LP ( 1) O 54 s( 55.25%)p 0.81( 44.73%)d 0.00( 0.02%) -0.0004 0.7432 -0.0104 -0.6625 0.0015 0.0919 -0.0022 0.0031 -0.0000 0.0028 -0.0006 0.0015 -0.0099 0.0066 100. (1.85592) LP ( 2) O 54 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0065 0.0015 0.1181 -0.0013 0.8177 -0.0078 -0.5626 0.0054 0.0236 -0.0164 0.0024 0.0065 -0.0009 101. (0.02048) RY*( 1) C 1 s( 20.88%)p 3.78( 78.89%)d 0.01( 0.23%) 0.0000 -0.0616 0.4528 0.0456 -0.7533 -0.0007 -0.2248 -0.0274 0.4100 0.0068 0.0155 0.0005 -0.0447 0.0049 102. (0.01226) RY*( 2) C 1 s( 0.16%)p99.99( 57.34%)d99.99( 42.50%) 0.0000 0.0302 0.0265 -0.0184 0.3292 0.0542 -0.6100 -0.0183 0.2989 -0.2493 0.0022 0.3726 0.4256 -0.2070 103. (0.00692) RY*( 3) C 1 s( 0.36%)p 8.16( 2.97%)d99.99( 96.67%) 0.0000 0.0014 0.0603 -0.0241 -0.0545 -0.0343 -0.0234 -0.0595 -0.1444 -0.4988 -0.1268 -0.1188 0.2963 0.7746 104. (0.00420) RY*( 4) C 1 s( 3.28%)p16.44( 53.98%)d13.02( 42.74%) -0.0000 0.0111 0.1809 0.0183 0.4442 -0.0103 0.0126 0.0266 0.5841 -0.0002 0.3342 -0.4656 -0.2398 0.2035 105. (0.00356) RY*( 5) C 1 s( 21.81%)p 2.04( 44.51%)d 1.54( 33.68%) -0.0000 -0.0061 0.4670 0.0325 0.1502 0.0173 0.6290 -0.0005 0.1597 0.1273 -0.0848 0.1758 0.5253 -0.0811 106. (0.00273) RY*( 6) C 1 s( 24.39%)p 1.28( 31.32%)d 1.82( 44.28%) -0.0000 0.0117 0.4938 0.0350 0.2460 0.0015 -0.3899 -0.0298 -0.3140 0.5043 -0.3692 -0.1378 -0.0580 0.1728 107. (0.00098) RY*( 7) C 1 s( 29.10%)p 0.59( 17.11%)d 1.85( 53.79%) -0.0000 0.0147 0.5392 0.0052 0.1187 -0.0272 0.0264 0.0060 -0.3944 -0.5287 0.2813 0.0796 -0.3185 -0.2673 108. (0.00039) RY*( 8) C 1 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) -0.0000 -0.0008 0.0059 -0.0026 0.1412 -0.0111 0.1627 -0.0165 0.3153 -0.2247 -0.6654 0.3379 -0.4929 0.0581 109. (0.00004) RY*( 9) C 1 s( 0.21%)p 0.88( 0.18%)d99.99( 99.61%) 110. (0.00443) RY*( 1) C 2 s( 6.41%)p12.98( 83.24%)d 1.61( 10.35%) -0.0000 -0.0156 0.2527 0.0372 -0.8280 -0.0121 -0.2876 -0.0123 0.2498 -0.0146 0.0443 -0.1850 -0.1986 0.1664 111. (0.00313) RY*( 2) C 2 s( 5.20%)p17.16( 89.26%)d 1.07( 5.54%) 0.0000 0.0194 0.2272 -0.0036 0.4863 -0.0283 -0.7620 0.0051 0.2732 0.0817 -0.0042 -0.1442 -0.1671 -0.0029 112. (0.00204) RY*( 3) C 2 s( 8.53%)p 5.45( 46.46%)d 5.28( 45.02%) -0.0000 -0.0117 0.2918 0.0042 -0.0371 -0.0073 -0.0844 -0.0219 -0.6749 0.3157 0.0717 -0.5405 0.1904 -0.1302 113. (0.00169) RY*( 4) C 2 s( 11.44%)p 3.93( 44.98%)d 3.81( 43.58%) -0.0000 -0.0022 0.3382 0.0218 0.1247 0.0025 0.4896 -0.0152 0.4403 0.5524 -0.0550 -0.1868 -0.2564 -0.1642 114. (0.00123) RY*( 5) C 2 s( 7.02%)p 0.59( 4.17%)d12.66( 88.82%) 0.0000 -0.0003 0.2649 -0.0143 -0.1337 -0.0140 -0.0948 0.0059 0.1199 -0.1182 0.2400 0.2817 0.3091 -0.8011 115. (0.00086) RY*( 6) C 2 s( 16.83%)p 0.62( 10.36%)d 4.33( 72.81%) 0.0000 0.0028 0.4102 -0.0252 0.1956 -0.0128 0.2511 0.0045 0.0386 -0.5008 0.6159 -0.1743 -0.0658 0.2515 116. (0.00057) RY*( 7) C 2 s( 28.17%)p 0.06( 1.72%)d 2.49( 70.10%) -0.0000 -0.0070 0.5307 0.0284 0.0464 0.0059 0.0718 -0.0314 0.0900 -0.1844 -0.5751 0.0952 0.5109 0.2574 117. (0.00024) RY*( 8) C 2 s( 16.29%)p 1.15( 18.75%)d 3.99( 64.96%) 0.0000 -0.0012 0.4036 0.0027 -0.0005 -0.0047 -0.0193 0.0183 -0.4321 0.0611 -0.0896 0.5848 -0.5430 0.0315 118. (0.00018) RY*( 9) C 2 s( 0.09%)p17.28( 1.54%)d99.99( 98.38%) 0.0000 0.0047 0.0294 -0.0115 -0.0328 0.0074 -0.1069 -0.0034 0.0515 0.5341 0.4605 0.3954 0.4173 0.3948 119. (0.02105) RY*( 1) C 3 s( 20.67%)p 3.83( 79.09%)d 0.01( 0.25%) -0.0000 -0.0621 0.4503 -0.0474 0.7605 -0.0222 0.4492 -0.0054 -0.0891 -0.0148 -0.0090 -0.0166 -0.0224 0.0374 120. (0.01239) RY*( 2) C 3 s( 0.11%)p99.99( 56.43%)d99.99( 43.45%) 0.0000 0.0288 0.0179 0.0199 -0.3281 -0.0347 0.4956 0.0466 -0.4552 -0.1020 0.2190 0.3064 0.5283 -0.0565 121. (0.00663) RY*( 3) C 3 s( 0.62%)p 5.38( 3.36%)d99.99( 96.01%) 0.0000 0.0016 0.0790 0.0208 0.0619 -0.0467 -0.1445 -0.0512 -0.0607 -0.0242 0.5208 0.4410 -0.4172 -0.5655 122. (0.00429) RY*( 4) C 3 s( 1.52%)p40.51( 61.72%)d24.13( 36.76%) -0.0000 0.0080 0.1232 -0.0121 -0.3964 0.0298 0.5869 0.0017 0.3384 -0.3265 -0.0705 -0.2464 -0.4147 -0.1527 123. (0.00356) RY*( 5) C 3 s( 19.99%)p 2.13( 42.53%)d 1.88( 37.48%) -0.0000 -0.0074 0.4470 -0.0315 -0.1062 -0.0072 -0.0914 0.0186 0.6359 0.1570 -0.1227 0.2656 0.4532 -0.2433 124. (0.00283) RY*( 6) C 3 s( 33.08%)p 1.02( 33.58%)d 1.01( 33.34%) -0.0000 0.0146 0.5749 -0.0383 -0.3212 -0.0221 -0.1292 -0.0080 -0.4625 0.3861 -0.3308 -0.0981 -0.2378 -0.0933 125. (0.00114) RY*( 7) C 3 s( 22.50%)p 0.66( 14.88%)d 2.78( 62.62%) -0.0000 0.0131 0.4742 -0.0036 -0.0918 0.0214 -0.3676 -0.0172 -0.0666 -0.6018 0.3643 -0.2317 0.1112 0.2555 126. (0.00047) RY*( 8) C 3 s( 1.47%)p 6.15( 9.05%)d60.79( 89.47%) -0.0000 0.0053 0.1212 0.0008 -0.1567 -0.0107 0.1528 -0.0205 0.2052 0.4613 0.4755 0.1549 -0.1981 0.6266 127. (0.00007) RY*( 9) C 3 s( 0.24%)p 1.17( 0.28%)d99.99( 99.48%) 128. (0.00444) RY*( 1) C 4 s( 7.37%)p10.92( 80.43%)d 1.66( 12.20%) -0.0000 -0.0134 0.2711 -0.0377 0.7507 -0.0013 0.4037 -0.0166 -0.2758 -0.0416 0.0066 -0.1062 -0.3299 0.0129 129. (0.00285) RY*( 2) C 4 s( 3.52%)p26.21( 92.17%)d 1.23( 4.31%) 0.0000 0.0214 0.1863 0.0096 -0.5741 0.0151 0.4424 -0.0246 -0.6288 0.0399 -0.0871 -0.1760 -0.0354 0.0413 130. (0.00199) RY*( 3) C 4 s( 11.55%)p 2.84( 32.77%)d 4.82( 55.69%) -0.0000 -0.0121 0.3396 -0.0112 0.0482 -0.0209 -0.5487 -0.0152 -0.1532 0.0768 -0.4375 -0.4762 -0.0314 -0.3631 131. (0.00175) RY*( 4) C 4 s( 10.65%)p 5.50( 58.54%)d 2.89( 30.81%) -0.0000 -0.0001 0.3264 -0.0166 -0.1258 -0.0084 0.3973 -0.0021 0.6414 0.1555 -0.3991 -0.2450 -0.0050 0.2542 132. (0.00127) RY*( 5) C 4 s( 4.49%)p 1.28( 5.76%)d20.00( 89.75%) 0.0000 -0.0028 0.2118 0.0128 0.2015 0.0080 0.0825 -0.0098 -0.0992 -0.2833 0.0401 -0.1088 0.8911 0.0991 133. (0.00083) RY*( 6) C 4 s( 18.48%)p 0.46( 8.56%)d 3.95( 72.96%) 0.0000 0.0031 0.4299 0.0255 -0.2087 0.0094 -0.0496 -0.0123 0.1967 -0.7445 0.2931 0.0172 -0.2608 -0.1451 134. (0.00059) RY*( 7) C 4 s( 26.59%)p 0.06( 1.62%)d 2.70( 71.79%) -0.0000 -0.0072 0.5156 -0.0306 -0.0483 -0.0321 0.0620 -0.0054 0.0897 0.5149 0.3525 0.3479 0.1320 -0.4359 135. (0.00022) RY*( 8) C 4 s( 16.28%)p 1.19( 19.44%)d 3.95( 64.29%) -0.0000 -0.0014 0.4035 -0.0044 -0.0071 0.0186 -0.4105 0.0002 -0.1594 0.1519 0.1067 0.1668 -0.0944 0.7561 136. (0.00018) RY*( 9) C 4 s( 1.04%)p 1.15( 1.19%)d93.81( 97.76%) 0.0000 0.0045 0.1020 0.0106 0.0204 -0.0037 0.0192 0.0056 -0.1048 -0.2032 -0.6469 0.7139 0.0192 -0.0886 137. (0.00272) RY*( 1) O 5 s( 2.97%)p32.04( 95.08%)d 0.66( 1.96%) 0.0000 0.0070 0.1721 -0.0061 -0.8955 0.0001 0.2440 -0.0019 0.2988 -0.0505 0.0078 -0.0250 0.1271 -0.0129 138. (0.00266) RY*( 2) O 5 s( 18.88%)p 3.99( 75.33%)d 0.31( 5.80%) -0.0000 -0.0081 0.4344 0.0038 0.3067 0.0013 -0.1134 0.0009 0.8040 0.0717 -0.1372 -0.1504 -0.0969 -0.0446 139. (0.00116) RY*( 3) O 5 s( 68.45%)p 0.39( 26.61%)d 0.07( 4.94%) -0.0000 -0.0007 0.8274 -0.0031 -0.0715 0.0070 -0.2370 -0.0001 -0.4525 0.1688 0.0044 0.1187 -0.0232 -0.0789 140. (0.00064) RY*( 4) O 5 s( 2.84%)p29.16( 82.91%)d 5.01( 14.24%) -0.0000 -0.0042 0.1686 0.0027 0.2648 -0.0009 0.8690 -0.0024 -0.0612 0.2070 -0.1088 0.1450 0.2164 -0.1412 141. (0.00015) RY*( 5) O 5 s( 0.29%)p 8.41( 2.46%)d99.99( 97.25%) 0.0000 0.0016 0.0540 -0.0001 0.0497 -0.0034 -0.0959 0.0029 -0.1135 -0.0852 -0.4227 -0.4659 0.6646 0.3574 142. (0.00006) RY*( 6) O 5 s( 2.27%)p 5.78( 13.13%)d37.27( 84.60%) 143. (0.00004) RY*( 7) O 5 s( 4.15%)p 0.73( 3.04%)d22.35( 92.81%) 144. (0.00001) RY*( 8) O 5 s( 0.06%)p10.05( 0.56%)d99.99( 99.38%) 145. (0.00002) RY*( 9) O 5 s( 0.12%)p 9.64( 1.12%)d99.99( 98.77%) 146. (0.00194) RY*( 1) O 6 s( 0.38%)p99.99( 98.54%)d 2.85( 1.08%) 0.0000 0.0028 0.0616 -0.0042 -0.5549 0.0032 0.5336 -0.0044 -0.6266 -0.0287 0.0470 0.0390 0.0780 -0.0139 147. (0.00066) RY*( 2) O 6 s( 0.13%)p99.99( 98.30%)d11.71( 1.57%) 0.0000 0.0009 0.0366 -0.0018 0.3154 0.0053 -0.5603 0.0077 -0.7546 -0.0447 0.0337 0.0176 -0.0739 -0.0823 148. (0.00044) RY*( 3) O 6 s( 96.20%)p 0.03( 3.13%)d 0.01( 0.66%) -0.0000 -0.0057 0.9808 0.0143 -0.1026 0.0120 -0.1107 -0.0042 0.0905 -0.0561 0.0196 -0.0449 -0.0268 0.0190 149. (0.00016) RY*( 4) O 6 s( 2.12%)p43.94( 93.29%)d 2.16( 4.59%) 0.0000 0.0154 0.1449 -0.0087 0.7471 -0.0129 0.6003 0.0013 -0.1187 -0.1934 0.0761 0.0079 0.0262 0.0438 150. (0.00004) RY*( 5) O 6 s( 1.04%)p 3.46( 3.61%)d91.57( 95.35%) 151. (0.00000) RY*( 6) O 6 s( 0.02%)p15.38( 0.24%)d99.99( 99.75%) 152. (0.00000) RY*( 7) O 6 s( 0.07%)p 6.89( 0.48%)d99.99( 99.45%) 153. (0.00001) RY*( 8) O 6 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 154. (0.00001) RY*( 9) O 6 s( 0.02%)p48.13( 1.16%)d99.99( 98.81%) 155. (0.00273) RY*( 1) O 7 s( 4.03%)p22.59( 91.02%)d 1.23( 4.95%) -0.0000 -0.0109 0.2004 -0.0063 -0.8560 0.0009 0.4135 0.0013 -0.0804 0.1290 -0.0462 -0.1291 -0.0905 0.0764 156. (0.00256) RY*( 2) O 7 s( 20.51%)p 3.75( 76.96%)d 0.12( 2.53%) -0.0000 -0.0006 0.4529 0.0021 0.4378 -0.0003 0.6960 0.0010 0.3057 0.0867 0.0037 -0.1157 0.0013 -0.0661 157. (0.00115) RY*( 3) O 7 s( 63.87%)p 0.49( 31.14%)d 0.08( 4.99%) -0.0000 -0.0002 0.7992 0.0036 0.0631 -0.0025 -0.3565 0.0058 -0.4247 0.0438 -0.1540 0.0608 0.0777 0.1205 158. (0.00066) RY*( 4) O 7 s( 4.41%)p18.35( 81.03%)d 3.30( 14.55%) -0.0000 -0.0041 0.2101 -0.0033 -0.2142 -0.0010 -0.3581 -0.0011 0.7976 0.1594 -0.1673 0.1031 0.2832 -0.0357 159. (0.00016) RY*( 5) O 7 s( 0.30%)p 7.97( 2.40%)d99.99( 97.30%) 0.0000 0.0019 0.0548 0.0000 -0.0506 0.0037 -0.0665 -0.0013 -0.1303 0.3629 0.1973 0.0670 -0.0206 -0.8930 160. (0.00006) RY*( 6) O 7 s( 2.54%)p 5.15( 13.07%)d33.29( 84.40%) 161. (0.00004) RY*( 7) O 7 s( 4.16%)p 0.67( 2.79%)d22.39( 93.05%) 162. (0.00001) RY*( 8) O 7 s( 0.13%)p 4.57( 0.59%)d99.99( 99.28%) 163. (0.00002) RY*( 9) O 7 s( 0.08%)p15.00( 1.22%)d99.99( 98.70%) 164. (0.00197) RY*( 1) O 8 s( 0.75%)p99.99( 98.13%)d 1.50( 1.12%) -0.0000 0.0027 0.0865 0.0044 0.5470 -0.0053 -0.7799 0.0017 0.2717 -0.0568 0.0110 0.0492 0.0647 -0.0359 165. (0.00069) RY*( 2) O 8 s( 0.41%)p99.99( 98.01%)d 3.83( 1.58%) 0.0000 0.0007 0.0642 0.0014 -0.3425 0.0046 -0.5058 0.0070 -0.7790 -0.0471 0.0367 -0.0511 0.0273 0.0941 166. (0.00046) RY*( 3) O 8 s( 94.09%)p 0.05( 5.05%)d 0.01( 0.86%) -0.0000 -0.0061 0.9700 -0.0143 0.1264 -0.0075 0.1670 0.0111 -0.0791 -0.0510 0.0462 -0.0371 -0.0491 -0.0084 167. (0.00015) RY*( 4) O 8 s( 3.15%)p29.19( 91.80%)d 1.61( 5.06%) -0.0000 0.0149 0.1767 0.0086 -0.7369 0.0051 -0.2960 -0.0136 0.5357 -0.1179 0.1759 0.0477 -0.0240 -0.0538 168. (0.00004) RY*( 5) O 8 s( 1.47%)p 2.40( 3.54%)d64.57( 94.99%) 169. (0.00001) RY*( 6) O 8 s( 0.01%)p 1.00( 0.47%)d99.99( 99.52%) 170. (0.00001) RY*( 7) O 8 s( 0.12%)p 6.37( 0.73%)d99.99( 99.15%) 171. (0.00001) RY*( 8) O 8 s( 0.00%)p 1.00( 1.35%)d73.20( 98.65%) 172. (0.00001) RY*( 9) O 8 s( 0.00%)p 1.00( 1.28%)d77.08( 98.72%) 173. (0.00432) RY*( 1) C 9 s( 2.89%)p32.00( 92.46%)d 1.61( 4.66%) -0.0000 0.0087 0.1698 -0.0127 -0.8010 0.0090 0.4279 0.0079 0.3155 -0.1062 0.0633 -0.0025 -0.0011 -0.1768 174. (0.00289) RY*( 2) C 9 s( 1.38%)p68.38( 94.67%)d 2.85( 3.94%) 0.0000 0.0016 0.1177 0.0069 0.5571 0.0032 0.7570 0.0114 0.2512 0.0246 -0.0648 -0.0464 -0.0682 -0.1668 175. (0.00063) RY*( 3) C 9 s( 26.09%)p 2.61( 68.17%)d 0.22( 5.74%) 0.0000 0.0115 0.5106 0.0062 -0.1064 -0.0210 0.2822 0.0192 -0.7681 0.1527 -0.0508 0.0249 -0.0216 0.1743 176. (0.00015) RY*( 4) C 9 s( 45.74%)p 0.65( 29.82%)d 0.53( 24.44%) 0.0000 -0.0107 0.6762 0.0058 0.0677 0.0047 -0.3076 -0.0060 0.4460 0.4600 -0.1293 0.1065 -0.0047 0.0690 177. (0.00012) RY*( 5) C 9 s( 5.21%)p 1.53( 7.99%)d16.67( 86.80%) -0.0000 -0.0014 0.2282 -0.0039 0.0923 0.0089 -0.2005 0.0032 -0.1763 -0.2094 0.0151 0.1475 0.2112 -0.8704 178. (0.00007) RY*( 6) C 9 s( 13.63%)p 0.26( 3.56%)d 6.08( 82.81%) 179. (0.00002) RY*( 7) C 9 s( 0.31%)p 3.14( 0.97%)d99.99( 98.72%) 180. (0.00001) RY*( 8) C 9 s( 4.75%)p 0.45( 2.16%)d19.59( 93.09%) 181. (0.00001) RY*( 9) C 9 s( 0.01%)p 1.00( 0.32%)d99.99( 99.68%) 182. (0.00226) RY*( 1) H 10 s( 99.04%)p 0.01( 0.96%) 0.0049 0.9952 -0.0132 0.0007 0.0971 183. (0.00021) RY*( 2) H 10 s( 0.06%)p99.99( 99.94%) 0.0025 0.0234 0.9499 0.2904 -0.1130 184. (0.00013) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 0.0103 0.0048 -0.3016 0.9484 -0.0970 185. (0.00004) RY*( 4) H 10 s( 0.99%)p99.99( 99.01%) 186. (0.00160) RY*( 1) H 11 s( 97.83%)p 0.02( 2.17%) 0.0045 0.9891 -0.1378 -0.0356 0.0385 187. (0.00023) RY*( 2) H 11 s( 0.45%)p99.99( 99.55%) 0.0001 0.0672 0.4470 -0.5877 -0.6710 188. (0.00016) RY*( 3) H 11 s( 0.18%)p99.99( 99.82%) -0.0030 0.0424 0.5970 -0.3588 0.7163 189. (0.00004) RY*( 4) H 11 s( 1.64%)p59.98( 98.36%) 190. (0.00202) RY*( 1) H 12 s( 99.05%)p 0.01( 0.95%) 0.0041 0.9952 0.0671 -0.0697 0.0131 191. (0.00020) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 0.0017 0.0135 0.5006 0.7551 0.4230 192. (0.00014) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 0.0084 0.0134 0.2974 0.3086 -0.9033 193. (0.00005) RY*( 4) H 12 s( 1.00%)p98.55( 99.00%) 194. (0.00422) RY*( 1) C 13 s( 2.83%)p32.72( 92.65%)d 1.59( 4.52%) -0.0000 0.0077 0.1681 0.0135 0.7966 0.0053 0.1353 0.0109 0.5227 -0.0920 0.0766 -0.1069 0.1295 0.0515 195. (0.00289) RY*( 2) C 13 s( 1.32%)p72.07( 95.02%)d 2.77( 3.66%) 0.0000 0.0019 0.1148 -0.0078 -0.5652 0.0094 -0.0365 0.0058 0.7932 0.0724 -0.0038 -0.1454 0.0685 0.0741 196. (0.00065) RY*( 3) C 13 s( 25.49%)p 2.80( 71.34%)d 0.12( 3.16%) 0.0000 0.0112 0.5048 -0.0054 0.0976 0.0271 -0.8380 -0.0116 -0.0264 0.0723 -0.1063 0.0825 -0.0912 -0.0002 197. (0.00016) RY*( 4) C 13 s( 42.09%)p 0.62( 26.18%)d 0.75( 31.73%) 0.0000 -0.0097 0.6487 -0.0067 -0.0413 -0.0054 0.5035 -0.0007 -0.0803 0.2931 -0.3982 0.1739 -0.2059 0.0119 198. (0.00012) RY*( 5) C 13 s( 11.53%)p 0.76( 8.81%)d 6.91( 79.66%) -0.0000 -0.0041 0.3395 0.0022 -0.1121 -0.0024 0.0627 0.0097 -0.2675 -0.0793 0.0976 -0.3234 0.7887 0.2327 199. (0.00007) RY*( 6) C 13 s( 13.00%)p 0.26( 3.35%)d 6.43( 83.65%) 200. (0.00002) RY*( 7) C 13 s( 1.12%)p 1.30( 1.46%)d86.88( 97.42%) 201. (0.00001) RY*( 8) C 13 s( 0.65%)p 0.54( 0.35%)d99.99( 98.99%) 202. (0.00002) RY*( 9) C 13 s( 1.95%)p 0.49( 0.96%)d49.77( 97.09%) 203. (0.00218) RY*( 1) H 14 s( 98.93%)p 0.01( 1.07%) 0.0050 0.9946 0.0071 0.0950 0.0402 204. (0.00021) RY*( 2) H 14 s( 0.03%)p99.99( 99.97%) 0.0024 0.0181 -0.9305 -0.2381 0.2778 205. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0098 0.0039 0.3568 -0.4214 0.8337 206. (0.00004) RY*( 4) H 14 s( 1.12%)p88.33( 98.88%) 207. (0.00160) RY*( 1) H 15 s( 97.87%)p 0.02( 2.13%) 0.0044 0.9893 0.1356 0.0490 -0.0217 208. (0.00023) RY*( 2) H 15 s( 0.46%)p99.99( 99.54%) 0.0001 0.0675 -0.4471 -0.4620 -0.7630 209. (0.00016) RY*( 3) H 15 s( 0.20%)p99.99( 99.80%) -0.0034 0.0447 -0.6222 0.7751 -0.1008 210. (0.00004) RY*( 4) H 15 s( 1.57%)p62.72( 98.43%) 211. (0.00238) RY*( 1) H 16 s( 98.75%)p 0.01( 1.25%) 0.0058 0.9937 -0.0889 -0.0185 -0.0651 212. (0.00018) RY*( 2) H 16 s( 0.01%)p 1.00( 99.99%) 0.0028 0.0080 -0.5363 0.0443 0.8428 213. (0.00016) RY*( 3) H 16 s( 0.25%)p99.99( 99.75%) -0.0106 0.0484 0.2578 0.9583 0.1132 214. (0.00004) RY*( 4) H 16 s( 1.10%)p89.88( 98.90%) 215. (0.00531) RY*( 1) H 17 s( 99.64%)p 0.00( 0.36%) 0.0096 0.9982 0.0120 0.0280 -0.0516 216. (0.00022) RY*( 2) H 17 s( 0.10%)p99.99( 99.90%) -0.0196 0.0249 -0.9165 0.1731 0.3593 217. (0.00011) RY*( 3) H 17 s( 0.32%)p99.99( 99.68%) -0.0174 0.0540 0.2503 -0.4546 0.8529 218. (0.00004) RY*( 4) H 17 s( 0.07%)p99.99( 99.93%) 219. (0.00448) RY*( 1) H 18 s( 99.75%)p 0.00( 0.25%) 0.0069 0.9987 0.0216 -0.0415 0.0187 220. (0.00020) RY*( 2) H 18 s( 0.11%)p99.99( 99.89%) 0.0045 0.0329 -0.9591 0.2066 -0.1906 221. (0.00008) RY*( 3) H 18 s( 0.18%)p99.99( 99.82%) 222. (0.00004) RY*( 4) H 18 s( 0.09%)p99.99( 99.91%) 223. (0.02157) RY*( 1) C 19 s( 20.21%)p 3.94( 79.59%)d 0.01( 0.19%) -0.0000 -0.0653 0.4448 -0.0268 0.5529 -0.0119 0.3187 0.0464 -0.6210 -0.0253 0.0249 -0.0050 -0.0236 0.0102 224. (0.01288) RY*( 2) C 19 s( 0.22%)p99.99( 59.01%)d99.99( 40.78%) -0.0000 -0.0142 0.0443 -0.0330 0.2726 0.0628 -0.7118 0.0101 -0.0632 0.0708 0.2722 -0.2570 -0.4778 -0.1851 225. (0.00643) RY*( 3) C 19 s( 0.31%)p13.71( 4.26%)d99.99( 95.42%) -0.0000 -0.0005 0.0558 -0.0555 -0.1395 -0.0155 -0.0093 -0.0507 -0.1311 0.5917 -0.1470 0.4807 -0.0691 -0.5887 226. (0.00369) RY*( 4) C 19 s( 0.26%)p99.99( 37.14%)d99.99( 62.60%) -0.0000 -0.0051 0.0504 0.0008 0.3393 -0.0162 -0.5043 0.0093 0.0403 0.2129 -0.4275 0.1874 0.4985 0.3381 227. (0.00364) RY*( 5) C 19 s( 5.35%)p14.56( 77.84%)d 3.14( 16.82%) -0.0000 0.0094 0.2311 -0.0408 -0.6289 -0.0173 -0.2854 -0.0063 -0.5472 -0.0637 0.0070 -0.2663 0.3047 -0.0169 228. (0.00253) RY*( 6) C 19 s( 34.45%)p 0.54( 18.54%)d 1.36( 47.01%) -0.0000 0.0062 0.5869 -0.0250 -0.1200 -0.0248 0.1492 0.0399 0.3820 0.5061 -0.0480 -0.4002 -0.1031 0.2022 229. (0.00118) RY*( 7) C 19 s( 38.22%)p 0.31( 12.04%)d 1.30( 49.74%) 0.0000 0.0134 0.6181 -0.0146 -0.0942 0.0266 -0.1647 0.0065 0.2888 -0.5424 -0.0817 0.4056 -0.0655 -0.1666 230. (0.00055) RY*( 8) C 19 s( 0.02%)p99.99( 11.84%)d99.99( 88.14%) -0.0000 -0.0057 0.0130 -0.0122 0.2492 -0.0041 0.0433 -0.0150 0.2326 -0.1093 0.0495 -0.4212 0.5334 -0.6365 231. (0.00008) RY*( 9) C 19 s( 1.07%)p 0.74( 0.80%)d91.28( 98.13%) 232. (0.00330) RY*( 1) C 20 s( 0.81%)p99.99( 93.86%)d 6.61( 5.33%) 0.0000 -0.0083 0.0894 -0.0112 0.1603 0.0201 0.5988 -0.0080 -0.7442 -0.0869 0.1506 0.0308 0.1344 0.0637 233. (0.00261) RY*( 2) C 20 s( 6.08%)p14.10( 85.77%)d 1.34( 8.15%) -0.0000 0.0233 0.2456 -0.0073 0.5058 -0.0160 -0.6476 0.0122 -0.4266 0.1736 0.0575 0.0549 -0.2115 0.0160 234. (0.00122) RY*( 3) C 20 s( 3.91%)p19.38( 75.71%)d 5.22( 20.38%) 0.0000 -0.0151 0.1971 -0.0122 0.7230 0.0021 0.3122 0.0085 0.3697 0.0978 -0.3554 -0.1652 0.1909 -0.0649 235. (0.00065) RY*( 4) C 20 s( 66.34%)p 0.22( 14.83%)d 0.28( 18.83%) 0.0000 0.0004 0.8145 0.0137 -0.3750 0.0071 -0.0776 0.0056 -0.0373 0.0661 -0.0975 -0.2235 0.3194 -0.1498 236. (0.00032) RY*( 5) C 20 s( 0.14%)p58.05( 8.26%)d99.99( 91.60%) -0.0000 -0.0003 0.0377 -0.0021 0.2131 -0.0018 -0.1069 -0.0003 0.1606 -0.4939 0.5730 0.1561 0.3124 -0.4709 237. (0.00012) RY*( 6) C 20 s( 3.16%)p 0.48( 1.52%)d30.16( 95.32%) -0.0000 0.0036 0.1778 -0.0183 0.0661 -0.0045 -0.0762 -0.0047 0.0681 -0.7003 -0.0227 -0.2580 -0.1400 0.6133 238. (0.00007) RY*( 7) C 20 s( 0.03%)p99.99( 3.18%)d99.99( 96.80%) 239. (0.00004) RY*( 8) C 20 s( 3.78%)p 1.39( 5.25%)d24.10( 90.97%) 240. (0.00004) RY*( 9) C 20 s( 15.85%)p 0.74( 11.67%)d 4.57( 72.48%) 241. (0.00401) RY*( 1) C 21 s( 4.88%)p17.63( 85.99%)d 1.87( 9.14%) -0.0000 0.0260 0.2193 -0.0252 -0.3553 0.0373 0.8427 0.0052 0.1464 -0.2255 0.1124 -0.1207 -0.0565 -0.1004 242. (0.00368) RY*( 2) C 21 s( 1.44%)p57.46( 82.98%)d10.78( 15.57%) -0.0000 -0.0194 0.1186 -0.0338 0.7518 -0.0192 0.2826 0.0170 -0.4277 -0.1440 0.2068 -0.1003 -0.2409 0.1554 243. (0.00186) RY*( 3) C 21 s( 26.94%)p 0.17( 4.49%)d 2.55( 68.56%) 0.0000 -0.0113 0.5189 -0.0094 0.1993 -0.0131 0.0403 0.0302 0.0493 0.5382 -0.1028 0.1046 -0.0058 -0.6119 244. (0.00145) RY*( 4) C 21 s( 3.88%)p20.80( 80.80%)d 3.94( 15.32%) 0.0000 0.0132 0.1966 0.0095 -0.4574 0.0117 -0.1399 0.0052 -0.7609 -0.0235 0.3093 0.2213 -0.0161 -0.0878 245. (0.00099) RY*( 5) C 21 s( 10.09%)p 0.73( 7.35%)d 8.18( 82.55%) -0.0000 -0.0025 0.3177 -0.0122 0.0520 -0.0110 0.1112 0.0187 -0.2405 -0.0556 -0.5204 -0.0405 0.6778 0.3009 246. (0.00036) RY*( 6) C 21 s( 0.25%)p41.33( 10.21%)d99.99( 89.54%) -0.0000 -0.0046 0.0495 -0.0240 -0.1807 -0.0252 -0.1339 0.0316 -0.2220 0.0307 -0.3935 -0.7679 -0.3799 -0.0755 247. (0.00025) RY*( 7) C 21 s( 21.25%)p 0.23( 4.84%)d 3.48( 73.92%) 0.0000 0.0009 0.4609 -0.0027 -0.1324 -0.0130 -0.0473 0.0011 0.1687 0.2436 -0.0938 0.2428 -0.4578 0.6345 248. (0.00006) RY*( 8) C 21 s( 31.08%)p 0.74( 22.96%)d 1.48( 45.96%) 249. (0.00002) RY*( 9) C 21 s( 0.24%)p 3.21( 0.75%)d99.99( 99.01%) 250. (0.00500) RY*( 1) C 22 s( 1.57%)p59.35( 93.37%)d 3.22( 5.06%) -0.0000 0.0097 0.1251 0.0070 0.1959 -0.0201 -0.6167 0.0160 0.7171 -0.1284 0.1585 -0.0270 -0.0064 -0.0907 251. (0.00236) RY*( 2) C 22 s( 1.07%)p75.93( 81.31%)d16.45( 17.62%) -0.0000 0.0263 0.1001 0.0129 0.5290 0.0005 -0.4790 -0.0006 -0.5511 -0.2312 -0.3013 -0.1155 0.1361 0.0086 252. (0.00113) RY*( 3) C 22 s( 6.65%)p10.34( 68.76%)d 3.70( 24.60%) 0.0000 -0.0055 0.2578 -0.0007 -0.5759 0.0134 -0.4969 0.0116 -0.3296 0.3611 0.1950 -0.0402 -0.0056 -0.2756 253. (0.00066) RY*( 4) C 22 s( 31.00%)p 0.52( 16.19%)d 1.70( 52.81%) 0.0000 0.0017 0.5568 -0.0136 0.3072 -0.0008 0.2466 0.0009 0.0810 0.3122 -0.2356 -0.0983 -0.4559 -0.3969 254. (0.00041) RY*( 5) C 22 s( 34.28%)p 0.10( 3.55%)d 1.81( 62.17%) 0.0000 0.0017 0.5855 -0.0127 0.1681 0.0031 0.0766 -0.0007 -0.0345 0.1881 0.3003 0.3810 0.3231 0.4966 255. (0.00014) RY*( 6) C 22 s( 2.20%)p 4.99( 10.99%)d39.41( 86.81%) 0.0000 -0.0039 0.1484 0.0176 -0.2839 0.0216 -0.1636 0.0078 -0.0412 -0.3537 -0.2397 0.3026 -0.6502 0.4137 256. (0.00002) RY*( 7) C 22 s( 2.46%)p 0.45( 1.11%)d39.17( 96.43%) 257. (0.00003) RY*( 8) C 22 s( 3.40%)p 4.57( 15.55%)d23.81( 81.05%) 258. (0.00001) RY*( 9) C 22 s( 17.44%)p 0.53( 9.25%)d 4.20( 73.31%) 259. (0.00439) RY*( 1) C 23 s( 0.74%)p99.99( 91.80%)d10.03( 7.45%) -0.0000 0.0101 0.0856 -0.0110 -0.3280 0.0122 0.3517 0.0227 0.8282 -0.0078 0.0283 0.2517 -0.0920 -0.0433 260. (0.00206) RY*( 2) C 23 s( 3.27%)p25.09( 82.13%)d 4.46( 14.59%) -0.0000 0.0219 0.1796 -0.0023 0.5134 0.0057 0.7341 -0.0023 -0.1371 0.1012 -0.2616 -0.0384 -0.2414 -0.0866 261. (0.00118) RY*( 3) C 23 s( 19.50%)p 2.88( 56.25%)d 1.24( 24.25%) 0.0000 -0.0053 0.4416 -0.0185 0.5557 -0.0097 -0.3467 -0.0050 0.3647 -0.3436 -0.0204 -0.1070 0.2310 -0.2434 262. (0.00087) RY*( 4) C 23 s( 23.42%)p 1.67( 39.08%)d 1.60( 37.50%) 0.0000 0.0012 0.4839 0.0018 -0.4361 -0.0159 0.2869 0.0052 -0.3434 -0.2311 0.0595 0.0872 0.4449 -0.3355 263. (0.00029) RY*( 5) C 23 s( 33.79%)p 0.00( 0.10%)d 1.96( 66.10%) 0.0000 -0.0018 0.5813 -0.0049 -0.0275 -0.0070 0.0128 -0.0038 0.0032 0.2790 0.4556 -0.2544 -0.1208 0.5443 264. (0.00012) RY*( 6) C 23 s( 0.56%)p 5.44( 3.07%)d99.99( 96.37%) -0.0000 -0.0005 0.0751 -0.0187 0.1274 0.0097 -0.0969 -0.0132 0.0668 0.7423 -0.2392 0.2952 0.5180 0.0006 265. (0.00008) RY*( 7) C 23 s( 9.57%)p 1.66( 15.89%)d 7.79( 74.54%) 266. (0.00001) RY*( 8) C 23 s( 0.69%)p 3.73( 2.56%)d99.99( 96.75%) 267. (0.00002) RY*( 9) C 23 s( 8.50%)p 1.09( 9.22%)d 9.68( 82.28%) 268. (0.00442) RY*( 1) C 24 s( 3.43%)p26.38( 90.37%)d 1.81( 6.21%) -0.0000 0.0231 0.1836 0.0325 0.8841 0.0116 0.3179 -0.0040 -0.1408 0.0109 0.1541 0.0719 0.1298 -0.1271 269. (0.00177) RY*( 2) C 24 s( 3.52%)p17.32( 60.92%)d10.11( 35.56%) 0.0000 -0.0218 0.1863 -0.0057 -0.1529 0.0023 -0.0322 -0.0116 -0.7646 -0.2149 -0.1055 0.1292 -0.3148 -0.4272 270. (0.00100) RY*( 3) C 24 s( 1.81%)p43.41( 78.38%)d10.98( 19.82%) -0.0000 0.0003 0.1344 0.0043 -0.2906 -0.0157 0.8237 -0.0059 0.1431 -0.0107 0.0914 -0.3700 -0.1481 -0.1757 271. (0.00057) RY*( 4) C 24 s( 44.46%)p 0.33( 14.50%)d 0.92( 41.04%) 0.0000 0.0060 0.6668 -0.0096 0.0062 -0.0005 -0.0669 -0.0133 0.3745 -0.5459 -0.2522 0.1838 -0.0903 0.0825 272. (0.00031) RY*( 5) C 24 s( 11.49%)p 1.63( 18.73%)d 6.08( 69.78%) 0.0000 0.0032 0.3389 -0.0077 0.1580 0.0152 -0.3848 -0.0034 0.1184 0.3617 0.1453 -0.5379 -0.4949 -0.1074 273. (0.00017) RY*( 6) C 24 s( 3.56%)p 1.49( 5.31%)d25.63( 91.14%) -0.0000 0.0007 0.1886 0.0075 -0.0457 -0.0264 0.2234 -0.0027 0.0186 0.6049 -0.2335 0.5653 -0.3458 0.2274 274. (0.00005) RY*( 7) C 24 s( 3.14%)p 3.91( 12.28%)d26.92( 84.58%) 275. (0.00002) RY*( 8) C 24 s( 28.45%)p 0.63( 17.89%)d 1.89( 53.66%) 276. (0.00002) RY*( 9) C 24 s( 0.26%)p 6.30( 1.66%)d99.99( 98.08%) 277. (0.00238) RY*( 1) H 25 s( 99.53%)p 0.00( 0.47%) 0.0042 0.9976 0.0009 0.0687 -0.0021 278. (0.00018) RY*( 2) H 25 s( 0.01%)p 1.00( 99.99%) 0.0055 -0.0051 0.5405 0.0411 -0.8403 279. (0.00012) RY*( 3) H 25 s( 0.01%)p99.99( 99.99%) -0.0066 0.0095 0.8366 -0.1323 0.5315 280. (0.00003) RY*( 4) H 25 s( 0.55%)p99.99( 99.45%) 281. (0.00226) RY*( 1) H 26 s( 99.27%)p 0.01( 0.73%) 0.0056 0.9963 -0.0250 -0.0491 0.0655 282. (0.00017) RY*( 2) H 26 s( 0.17%)p99.99( 99.83%) -0.0053 0.0410 -0.6535 0.6508 -0.3843 283. (0.00015) RY*( 3) H 26 s( 0.05%)p99.99( 99.95%) 0.0014 0.0214 0.4990 0.7528 0.4287 284. (0.00004) RY*( 4) H 26 s( 0.61%)p99.99( 99.39%) 285. (0.00327) RY*( 1) H 27 s( 99.68%)p 0.00( 0.32%) 0.0054 0.9984 -0.0454 0.0304 0.0151 286. (0.00022) RY*( 2) H 27 s( 0.27%)p99.99( 99.73%) -0.0001 0.0515 0.8572 -0.4882 0.1555 287. (0.00017) RY*( 3) H 27 s( 0.05%)p99.99( 99.95%) 0.0199 -0.0101 0.4420 0.8580 0.2609 288. (0.00003) RY*( 4) H 27 s( 0.12%)p99.99( 99.88%) 289. (0.00219) RY*( 1) H 28 s( 99.21%)p 0.01( 0.79%) 0.0055 0.9960 -0.0366 -0.0457 0.0667 290. (0.00019) RY*( 2) H 28 s( 0.02%)p99.99( 99.98%) -0.0055 0.0127 0.0233 -0.7338 -0.6788 291. (0.00015) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) 0.0025 0.0069 -0.8747 0.3139 -0.3692 292. (0.00004) RY*( 4) H 28 s( 0.86%)p99.99( 99.14%) 293. (0.00353) RY*( 1) H 29 s( 99.44%)p 0.01( 0.56%) 0.0057 0.9972 0.0505 -0.0372 0.0413 294. (0.00020) RY*( 2) H 29 s( 0.24%)p99.99( 99.76%) -0.0072 0.0483 -0.1032 0.9815 -0.1534 295. (0.00019) RY*( 3) H 29 s( 0.11%)p99.99( 99.89%) -0.0014 0.0338 -0.9518 -0.0548 0.3000 296. (0.00005) RY*( 4) H 29 s( 0.33%)p99.99( 99.67%) 297. (0.00149) RY*( 1) H 30 s( 99.38%)p 0.01( 0.62%) 0.0039 0.9969 0.0775 -0.0054 0.0135 298. (0.00020) RY*( 2) H 30 s( 0.04%)p99.99( 99.96%) 0.0074 0.0179 -0.1174 -0.5053 -0.8547 299. (0.00011) RY*( 3) H 30 s( 0.53%)p99.99( 99.47%) -0.0141 0.0712 -0.9630 -0.1417 0.2174 300. (0.00003) RY*( 4) H 30 s( 0.16%)p99.99( 99.84%) 301. (0.00193) RY*( 1) H 31 s( 99.04%)p 0.01( 0.96%) 0.0050 0.9952 -0.0769 0.0270 -0.0542 302. (0.00020) RY*( 2) H 31 s( 0.03%)p99.99( 99.97%) -0.0040 0.0161 -0.4481 -0.0838 0.8899 303. (0.00014) RY*( 3) H 31 s( 0.15%)p99.99( 99.85%) 0.0025 0.0381 0.5278 0.7781 0.3384 304. (0.00004) RY*( 4) H 31 s( 0.88%)p99.99( 99.12%) 305. (0.00251) RY*( 1) H 32 s( 99.42%)p 0.01( 0.58%) 0.0053 0.9971 -0.0275 -0.0612 -0.0365 306. (0.00019) RY*( 2) H 32 s( 0.05%)p99.99( 99.95%) 0.0069 0.0207 0.7036 0.3799 -0.6001 307. (0.00012) RY*( 3) H 32 s( 0.01%)p99.99( 99.99%) 0.0007 0.0106 0.7062 -0.4644 0.5343 308. (0.00004) RY*( 4) H 32 s( 0.62%)p99.99( 99.38%) 309. (0.00189) RY*( 1) H 33 s( 99.47%)p 0.01( 0.53%) 0.0046 0.9974 -0.0659 -0.0291 -0.0090 310. (0.00019) RY*( 2) H 33 s( 0.03%)p99.99( 99.97%) -0.0047 0.0155 0.3057 0.1308 -0.9429 311. (0.00013) RY*( 3) H 33 s( 0.01%)p 1.00( 99.99%) 0.0005 0.0087 -0.2944 0.9549 0.0372 312. (0.00004) RY*( 4) H 33 s( 0.59%)p99.99( 99.41%) 313. (0.00238) RY*( 1) H 34 s( 99.18%)p 0.01( 0.82%) 0.0057 0.9959 0.0755 0.0327 -0.0383 314. (0.00019) RY*( 2) H 34 s( 0.47%)p99.99( 99.53%) -0.0036 0.0686 -0.9583 -0.1500 -0.2333 315. (0.00012) RY*( 3) H 34 s( 0.01%)p 1.00( 99.99%) 0.0018 0.0094 0.1972 -0.9619 -0.1890 316. (0.00004) RY*( 4) H 34 s( 0.44%)p99.99( 99.56%) 317. (0.00229) RY*( 1) O 35 s( 9.99%)p 8.81( 88.04%)d 0.20( 1.97%) 0.0000 0.0052 0.3161 -0.0057 -0.9023 0.0005 -0.1767 0.0015 -0.1871 0.0606 -0.0349 0.0576 0.0957 -0.0479 318. (0.00201) RY*( 2) O 35 s( 2.31%)p39.20( 90.60%)d 3.07( 7.09%) -0.0000 -0.0095 0.1517 0.0034 0.2898 0.0027 -0.4278 -0.0022 -0.7994 0.0992 0.0778 -0.1334 -0.1408 -0.1318 319. (0.00135) RY*( 3) O 35 s( 80.74%)p 0.15( 12.35%)d 0.09( 6.91%) -0.0000 -0.0053 0.8986 -0.0015 0.2317 0.0046 0.0995 -0.0038 0.2446 0.1311 -0.0577 -0.1952 -0.0701 0.0745 320. (0.00033) RY*( 4) O 35 s( 0.03%)p99.99( 64.78%)d99.99( 35.19%) 0.0000 -0.0024 0.0185 -0.0019 0.0012 -0.0076 -0.6670 0.0026 0.4503 -0.2705 0.2037 0.0767 -0.3605 -0.3184 321. (0.00016) RY*( 5) O 35 s( 0.00%)p 1.00( 2.68%)d36.31( 97.32%) -0.0000 0.0012 -0.0007 0.0015 0.1149 0.0065 -0.0524 -0.0043 0.1039 0.6551 -0.1903 0.4832 0.1685 -0.4959 322. (0.00009) RY*( 6) O 35 s( 1.02%)p35.69( 36.24%)d61.80( 62.75%) 323. (0.00002) RY*( 7) O 35 s( 3.92%)p 0.77( 3.01%)d23.77( 93.08%) 324. (0.00001) RY*( 8) O 35 s( 1.88%)p 0.91( 1.71%)d51.30( 96.41%) 325. (0.00001) RY*( 9) O 35 s( 0.13%)p 6.01( 0.81%)d99.99( 99.06%) 326. (0.00213) RY*( 1) O 36 s( 0.34%)p99.99( 98.57%)d 3.24( 1.09%) 0.0000 0.0023 0.0580 -0.0022 -0.5900 0.0060 0.7584 0.0013 0.2498 -0.0226 -0.0469 0.0471 0.0729 0.0255 327. (0.00077) RY*( 2) O 36 s( 1.47%)p66.15( 97.23%)d 0.89( 1.30%) 0.0000 0.0008 0.1212 -0.0046 0.6734 -0.0002 0.2992 -0.0076 0.6551 -0.0805 0.0245 -0.0687 0.0221 0.0276 328. (0.00036) RY*( 3) O 36 s( 94.18%)p 0.05( 4.88%)d 0.01( 0.94%) 0.0000 -0.0057 0.9704 0.0100 -0.1231 0.0102 -0.1797 -0.0125 0.0323 -0.0477 -0.0158 0.0477 -0.0492 -0.0465 329. (0.00018) RY*( 4) O 36 s( 2.60%)p35.78( 93.02%)d 1.68( 4.38%) -0.0000 0.0148 0.1606 -0.0020 0.4196 -0.0075 0.5285 0.0131 -0.6889 -0.0606 0.0150 0.1836 0.0291 -0.0732 330. (0.00004) RY*( 5) O 36 s( 1.06%)p 2.40( 2.55%)d90.67( 96.38%) 331. (0.00001) RY*( 6) O 36 s( 0.17%)p 2.67( 0.44%)d99.99( 99.39%) 332. (0.00001) RY*( 7) O 36 s( 0.02%)p99.99( 2.27%)d99.99( 97.72%) 333. (0.00001) RY*( 8) O 36 s( 0.09%)p10.66( 0.94%)d99.99( 98.98%) 334. (0.00000) RY*( 9) O 36 s( 0.08%)p 5.86( 0.45%)d99.99( 99.48%) 335. (0.02032) RY*( 1) C 37 s( 20.24%)p 3.92( 79.31%)d 0.02( 0.45%) -0.0000 -0.0671 0.4449 0.0495 -0.8607 0.0192 -0.1045 -0.0032 0.1960 -0.0422 0.0469 -0.0114 -0.0163 0.0113 336. (0.01258) RY*( 2) C 37 s( 0.02%)p99.99( 60.05%)d99.99( 39.93%) -0.0000 0.0106 -0.0093 0.0089 -0.2241 -0.0556 0.5919 0.0387 -0.4419 0.5335 -0.3222 0.0395 0.0829 0.0499 337. (0.00660) RY*( 3) C 37 s( 0.07%)p51.23( 3.61%)d99.99( 96.32%) -0.0000 0.0034 0.0263 0.0078 0.0517 0.0452 0.1135 0.0597 0.1221 0.3839 0.7412 -0.2482 0.3194 0.3205 338. (0.00366) RY*( 4) C 37 s( 1.89%)p17.93( 33.83%)d34.08( 64.29%) -0.0000 -0.0013 0.1373 0.0222 0.1510 -0.0071 -0.4113 0.0110 0.3816 0.5339 -0.3775 0.2084 0.4113 -0.0518 339. (0.00315) RY*( 5) C 37 s( 16.13%)p 3.98( 64.16%)d 1.22( 19.71%) -0.0000 0.0179 0.4012 0.0320 0.2488 0.0247 0.5866 0.0184 0.4834 -0.0512 0.0910 0.2151 -0.0936 -0.3621 340. (0.00249) RY*( 6) C 37 s( 20.49%)p 1.15( 23.49%)d 2.73( 56.01%) -0.0000 0.0007 0.4527 0.0465 0.1409 -0.0137 -0.0236 -0.0155 -0.4603 -0.3635 0.0617 0.2370 0.6066 -0.0010 341. (0.00107) RY*( 7) C 37 s( 37.04%)p 0.30( 11.15%)d 1.40( 51.80%) -0.0000 0.0124 0.6085 0.0002 0.3039 0.0196 -0.0915 -0.0263 -0.0986 0.0871 -0.2182 -0.4841 -0.3393 0.3367 342. (0.00034) RY*( 8) C 37 s( 3.11%)p 7.69( 23.92%)d23.47( 72.97%) -0.0000 -0.0063 0.1762 0.0029 0.0404 0.0138 -0.3069 0.0079 -0.3783 0.3498 0.3327 0.0446 -0.2823 -0.6442 343. (0.00005) RY*( 9) C 37 s( 1.14%)p 1.34( 1.52%)d85.48( 97.34%) 344. (0.00335) RY*( 1) C 38 s( 0.02%)p99.99( 93.10%)d99.99( 6.88%) -0.0000 0.0124 0.0084 0.0152 0.7602 -0.0217 -0.5932 0.0065 0.0213 -0.0309 0.1242 -0.1625 0.1611 -0.0033 345. (0.00229) RY*( 2) C 38 s( 9.20%)p 9.07( 83.47%)d 0.80( 7.33%) -0.0000 0.0215 0.3026 0.0184 -0.4422 -0.0026 -0.4906 -0.0001 0.6310 -0.1333 0.1055 -0.0015 0.0726 0.1977 346. (0.00098) RY*( 3) C 38 s( 28.20%)p 1.12( 31.71%)d 1.42( 40.10%) 0.0000 -0.0135 0.5308 0.0069 -0.2379 0.0078 -0.2563 -0.0116 -0.4411 0.3491 0.0162 0.0226 0.2793 -0.4476 347. (0.00048) RY*( 4) C 38 s( 38.46%)p 0.98( 37.88%)d 0.62( 23.66%) -0.0000 0.0067 0.6201 -0.0104 0.3854 -0.0085 0.3462 -0.0031 0.3319 0.0521 0.0458 0.3068 -0.3397 -0.1492 348. (0.00031) RY*( 5) C 38 s( 1.99%)p11.96( 23.81%)d37.27( 74.20%) -0.0000 0.0036 0.1411 -0.0035 0.1169 -0.0053 0.4082 -0.0023 0.2402 -0.1609 -0.1828 -0.2242 0.7952 -0.0128 349. (0.00012) RY*( 6) C 38 s( 0.45%)p 7.79( 3.54%)d99.99( 96.00%) 0.0000 0.0043 0.0673 0.0097 0.0006 0.0159 -0.1865 0.0116 -0.0113 -0.3777 -0.8357 -0.0829 -0.2088 -0.2619 350. (0.00009) RY*( 7) C 38 s( 0.05%)p99.99( 7.85%)d99.99( 92.10%) 351. (0.00004) RY*( 8) C 38 s( 6.03%)p 1.02( 6.14%)d14.56( 87.83%) 352. (0.00003) RY*( 9) C 38 s( 15.69%)p 0.80( 12.56%)d 4.57( 71.76%) 353. (0.00395) RY*( 1) C 39 s( 5.94%)p13.85( 82.23%)d 1.99( 11.84%) 0.0000 0.0203 0.2428 0.0064 -0.2895 0.0409 0.6641 -0.0196 -0.5435 -0.1675 0.0013 -0.0223 -0.2705 -0.1290 354. (0.00351) RY*( 2) C 39 s( 0.57%)p99.99( 84.51%)d26.39( 14.93%) 0.0000 -0.0217 0.0720 0.0393 -0.8235 0.0029 -0.3762 0.0094 0.1542 -0.3399 -0.0526 0.0436 -0.1328 0.1070 355. (0.00191) RY*( 3) C 39 s( 26.36%)p 0.15( 4.01%)d 2.64( 69.63%) 0.0000 -0.0113 0.5133 0.0313 -0.1155 -0.0092 -0.1341 -0.0120 -0.0874 0.2516 0.7266 -0.1316 0.2958 -0.0149 356. (0.00113) RY*( 4) C 39 s( 7.00%)p10.13( 70.90%)d 3.16( 22.10%) 0.0000 0.0160 0.2640 -0.0155 -0.0671 -0.0010 0.4579 -0.0128 0.7032 0.2304 0.0335 0.1563 -0.2627 0.2709 357. (0.00101) RY*( 5) C 39 s( 6.95%)p 0.97( 6.77%)d12.41( 86.28%) 0.0000 -0.0064 0.2636 0.0306 -0.2582 -0.0022 -0.0038 -0.0027 -0.0074 0.5228 -0.5477 0.1099 0.3644 -0.3803 358. (0.00026) RY*( 6) C 39 s( 20.78%)p 0.44( 9.17%)d 3.37( 70.05%) 0.0000 -0.0009 0.4559 0.0327 0.2163 -0.0083 0.1138 0.0033 0.1755 -0.6107 -0.2586 -0.2081 0.4593 0.0802 359. (0.00025) RY*( 7) C 39 s( 3.04%)p 5.19( 15.77%)d26.75( 81.20%) -0.0000 0.0014 0.1742 -0.0257 0.0328 0.0007 -0.1147 0.0102 -0.3778 0.2042 -0.2307 0.1725 0.0616 0.8267 360. (0.00003) RY*( 8) C 39 s( 28.40%)p 0.89( 25.29%)d 1.63( 46.30%) 361. (0.00003) RY*( 9) C 39 s( 1.01%)p 1.72( 1.74%)d96.65( 97.26%) 362. (0.00513) RY*( 1) C 40 s( 0.95%)p98.49( 93.92%)d 5.37( 5.12%) -0.0000 0.0051 0.0975 0.0205 0.7364 -0.0151 -0.5572 -0.0028 -0.2930 -0.1039 0.0580 0.0664 -0.1785 -0.0282 363. (0.00250) RY*( 2) C 40 s( 2.05%)p40.71( 83.27%)d 7.18( 14.68%) -0.0000 0.0261 0.1406 -0.0066 -0.2997 -0.0115 -0.6753 -0.0037 0.5354 0.1190 -0.1930 -0.1108 -0.0578 -0.2825 364. (0.00109) RY*( 3) C 40 s( 6.12%)p11.35( 69.50%)d 3.98( 24.38%) 0.0000 -0.0062 0.2474 -0.0009 0.3950 0.0054 0.2347 -0.0158 0.6954 0.0048 0.4234 0.2251 0.0983 0.0649 365. (0.00071) RY*( 4) C 40 s( 30.87%)p 0.54( 16.60%)d 1.70( 52.53%) 0.0000 0.0021 0.5556 0.0106 -0.2551 0.0127 -0.1276 0.0046 -0.2905 -0.1335 0.5696 -0.3028 0.2901 -0.0852 366. (0.00040) RY*( 5) C 40 s( 30.01%)p 0.11( 3.36%)d 2.22( 66.64%) 0.0000 0.0017 0.5478 0.0038 -0.1347 0.0118 -0.0906 0.0049 -0.0838 0.1984 -0.3094 0.3906 -0.0047 0.6154 367. (0.00014) RY*( 6) C 40 s( 3.38%)p 3.03( 10.22%)d25.59( 86.41%) -0.0000 -0.0042 0.1837 -0.0162 0.2105 -0.0022 0.1332 -0.0243 0.1981 -0.3449 -0.3649 -0.7172 -0.0076 0.3124 368. (0.00005) RY*( 7) C 40 s( 0.52%)p17.81( 9.19%)d99.99( 90.30%) 369. (0.00002) RY*( 8) C 40 s( 25.02%)p 0.48( 12.11%)d 2.51( 62.87%) 370. (0.00002) RY*( 9) C 40 s( 1.17%)p 1.63( 1.92%)d82.67( 96.91%) 371. (0.00449) RY*( 1) C 41 s( 0.81%)p99.99( 92.17%)d 8.69( 7.02%) -0.0000 0.0097 0.0893 0.0119 0.4730 0.0113 0.3217 -0.0223 -0.7706 0.0331 0.0792 -0.1154 -0.0698 0.2113 372. (0.00194) RY*( 2) C 41 s( 1.46%)p55.90( 81.69%)d11.53( 16.85%) -0.0000 0.0226 0.1188 -0.0047 -0.7950 0.0044 0.2022 -0.0024 -0.3794 -0.1070 0.0783 -0.2853 0.2595 -0.0462 373. (0.00117) RY*( 3) C 41 s( 17.65%)p 3.57( 63.03%)d 1.10( 19.33%) 0.0000 -0.0020 0.4201 0.0144 -0.0262 0.0117 -0.7309 0.0135 -0.3079 0.1344 0.0005 -0.1094 -0.2711 -0.2995 374. (0.00085) RY*( 4) C 41 s( 24.18%)p 1.30( 31.54%)d 1.83( 44.28%) 0.0000 0.0005 0.4918 0.0113 -0.0940 -0.0083 0.5128 0.0054 0.2083 0.4583 0.1112 0.0788 -0.4055 -0.2229 375. (0.00033) RY*( 5) C 41 s( 33.92%)p 0.00( 0.15%)d 1.94( 65.92%) 0.0000 -0.0009 0.5824 0.0035 -0.0193 0.0023 0.0145 0.0109 -0.0285 -0.3984 -0.1715 0.6151 0.2225 0.2081 376. (0.00011) RY*( 6) C 41 s( 1.80%)p 4.45( 8.03%)d49.99( 90.17%) 0.0000 -0.0038 0.1343 -0.0033 0.1513 -0.0262 0.1987 -0.0097 0.1308 -0.6888 -0.2367 -0.4123 -0.2880 -0.3440 377. (0.00008) RY*( 7) C 41 s( 9.98%)p 1.29( 12.88%)d 7.73( 77.14%) 378. (0.00001) RY*( 8) C 41 s( 0.80%)p 3.02( 2.41%)d99.99( 96.80%) 379. (0.00002) RY*( 9) C 41 s( 9.44%)p 0.87( 8.21%)d 8.72( 82.35%) 380. (0.00455) RY*( 1) C 42 s( 3.25%)p28.05( 91.20%)d 1.71( 5.55%) -0.0000 0.0247 0.1786 -0.0290 -0.7517 -0.0165 -0.4983 -0.0119 -0.3121 0.0965 0.1317 0.1186 -0.1169 0.0330 381. (0.00192) RY*( 2) C 42 s( 3.84%)p17.32( 66.51%)d 7.72( 29.65%) 0.0000 -0.0197 0.1950 -0.0039 -0.4501 0.0018 0.4017 0.0108 0.5486 -0.1238 0.2633 -0.3876 -0.2202 -0.1146 382. (0.00133) RY*( 3) C 42 s( 0.00%)p 1.00( 88.90%)d 0.12( 11.09%) 0.0000 -0.0029 0.0056 -0.0066 0.2155 0.0189 -0.6952 -0.0079 0.5990 0.1734 -0.0256 -0.2103 -0.0624 0.1791 383. (0.00054) RY*( 4) C 42 s( 54.37%)p 0.31( 16.96%)d 0.53( 28.67%) 0.0000 0.0052 0.7374 -0.0037 0.2702 0.0122 -0.0884 0.0141 -0.2973 -0.1308 -0.2160 -0.3899 -0.2272 -0.1391 384. (0.00038) RY*( 5) C 42 s( 1.46%)p 5.72( 8.33%)d61.99( 90.21%) 0.0000 0.0015 0.1206 -0.0074 0.1357 0.0145 -0.2451 -0.0055 0.0674 -0.6677 0.4912 0.2025 0.3048 -0.2849 385. (0.00017) RY*( 6) C 42 s( 5.77%)p 0.40( 2.32%)d15.91( 91.90%) -0.0000 -0.0000 0.2403 0.0067 -0.0342 -0.0195 0.1141 0.0145 -0.0916 0.0432 0.2221 -0.2450 0.5771 0.6890 386. (0.00006) RY*( 7) C 42 s( 0.58%)p24.38( 14.24%)d99.99( 85.17%) 387. (0.00004) RY*( 8) C 42 s( 29.28%)p 0.33( 9.69%)d 2.08( 61.03%) 388. (0.00002) RY*( 9) C 42 s( 1.54%)p 1.24( 1.90%)d62.79( 96.56%) 389. (0.00239) RY*( 1) H 43 s( 99.64%)p 0.00( 0.36%) 0.0042 0.9982 -0.0336 0.0285 -0.0413 390. (0.00019) RY*( 2) H 43 s( 0.01%)p 1.00( 99.99%) -0.0057 0.0066 0.8817 0.1813 -0.4356 391. (0.00011) RY*( 3) H 43 s( 0.01%)p 1.00( 99.99%) 0.0080 -0.0028 0.0609 0.8719 0.4859 392. (0.00004) RY*( 4) H 43 s( 0.45%)p99.99( 99.55%) 393. (0.00229) RY*( 1) H 44 s( 99.33%)p 0.01( 0.67%) 0.0056 0.9966 0.0762 -0.0097 -0.0279 394. (0.00017) RY*( 2) H 44 s( 0.13%)p99.99( 99.87%) -0.0055 0.0361 -0.2486 0.9241 0.2878 395. (0.00015) RY*( 3) H 44 s( 0.02%)p99.99( 99.98%) -0.0008 0.0144 -0.4860 0.1375 -0.8630 396. (0.00004) RY*( 4) H 44 s( 0.61%)p99.99( 99.39%) 397. (0.00261) RY*( 1) H 45 s( 99.11%)p 0.01( 0.89%) 0.0057 0.9955 0.0379 0.0803 -0.0323 398. (0.00022) RY*( 2) H 45 s( 0.76%)p99.99( 99.24%) -0.0060 0.0867 -0.0466 -0.9778 0.1848 399. (0.00015) RY*( 3) H 45 s( 0.03%)p99.99( 99.97%) 0.0130 0.0104 -0.6747 -0.1050 -0.7304 400. (0.00002) RY*( 4) H 45 s( 0.21%)p99.99( 99.79%) 401. (0.00226) RY*( 1) H 46 s( 99.32%)p 0.01( 0.68%) 0.0054 0.9966 0.0794 -0.0123 -0.0194 402. (0.00018) RY*( 2) H 46 s( 0.03%)p99.99( 99.97%) -0.0053 0.0154 0.0196 -0.1798 0.9834 403. (0.00015) RY*( 3) H 46 s( 0.00%)p 1.00(100.00%) 0.0038 0.0057 0.1234 0.9766 0.1760 404. (0.00004) RY*( 4) H 46 s( 0.75%)p99.99( 99.25%) 405. (0.00168) RY*( 1) H 47 s( 98.76%)p 0.01( 1.24%) 0.0043 0.9937 0.0579 -0.0953 0.0006 406. (0.00022) RY*( 2) H 47 s( 0.87%)p99.99( 99.13%) -0.0051 0.0933 -0.5253 0.6496 -0.5416 407. (0.00018) RY*( 3) H 47 s( 0.04%)p99.99( 99.96%) 0.0017 0.0188 0.7540 0.6542 0.0566 408. (0.00004) RY*( 4) H 47 s( 0.44%)p99.99( 99.56%) 409. (0.00143) RY*( 1) H 48 s( 99.00%)p 0.01( 1.00%) 0.0041 0.9950 -0.0564 -0.0750 -0.0348 410. (0.00020) RY*( 2) H 48 s( 0.04%)p99.99( 99.96%) 0.0081 0.0182 -0.2655 -0.0055 0.9639 411. (0.00010) RY*( 3) H 48 s( 0.94%)p99.99( 99.06%) -0.0137 0.0959 0.7698 0.5936 0.2138 412. (0.00003) RY*( 4) H 48 s( 0.13%)p99.99( 99.87%) 413. (0.00255) RY*( 1) H 49 s( 99.50%)p 0.00( 0.50%) 0.0050 0.9975 -0.0268 0.0466 0.0456 414. (0.00018) RY*( 2) H 49 s( 0.14%)p99.99( 99.86%) -0.0090 0.0368 0.8818 0.1551 -0.4437 415. (0.00012) RY*( 3) H 49 s( 0.08%)p99.99( 99.92%) 0.0017 0.0283 -0.4512 0.0072 -0.8920 416. (0.00004) RY*( 4) H 49 s( 0.38%)p99.99( 99.62%) 417. (0.00237) RY*( 1) H 50 s( 99.37%)p 0.01( 0.63%) 0.0053 0.9968 0.0224 -0.0066 0.0758 418. (0.00020) RY*( 2) H 50 s( 0.02%)p99.99( 99.98%) 0.0057 0.0146 -0.9743 -0.2110 0.0769 419. (0.00012) RY*( 3) H 50 s( 0.02%)p99.99( 99.98%) 0.0009 0.0123 0.1799 -0.9380 -0.2961 420. (0.00004) RY*( 4) H 50 s( 0.69%)p99.99( 99.31%) 421. (0.00181) RY*( 1) H 51 s( 99.44%)p 0.01( 0.56%) 0.0044 0.9972 0.0555 0.0246 0.0432 422. (0.00020) RY*( 2) H 51 s( 0.07%)p99.99( 99.93%) -0.0042 0.0255 -0.8799 0.1893 0.4351 423. (0.00014) RY*( 3) H 51 s( 0.02%)p99.99( 99.98%) 0.0017 0.0154 -0.1388 0.7736 -0.6181 424. (0.00004) RY*( 4) H 51 s( 0.56%)p99.99( 99.44%) 425. (0.00509) RY*( 1) H 52 s( 99.74%)p 0.00( 0.26%) 0.0070 0.9987 -0.0488 -0.0124 -0.0055 426. (0.00019) RY*( 2) H 52 s( 0.15%)p99.99( 99.85%) -0.0049 0.0387 0.5658 0.6693 0.4800 427. (0.00011) RY*( 3) H 52 s( 0.02%)p99.99( 99.98%) -0.0040 0.0131 0.3900 -0.7315 0.5592 428. (0.00006) RY*( 4) H 52 s( 0.19%)p99.99( 99.81%) 429. (0.00218) RY*( 1) O 53 s( 4.99%)p18.36( 91.63%)d 0.68( 3.38%) -0.0000 0.0081 0.2233 0.0056 0.6273 0.0032 0.6936 -0.0010 0.2042 0.1779 -0.0114 0.0097 0.0302 0.0314 430. (0.00204) RY*( 2) O 53 s( 5.85%)p15.13( 88.60%)d 0.95( 5.55%) 0.0000 -0.0072 0.2419 -0.0043 -0.3035 0.0001 -0.0330 -0.0000 0.8904 -0.1094 0.1936 0.0045 0.0405 -0.0659 431. (0.00130) RY*( 3) O 53 s( 81.78%)p 0.14( 11.35%)d 0.08( 6.87%) 0.0000 -0.0050 0.9043 -0.0033 0.0061 0.0056 -0.1811 0.0005 -0.2839 -0.1429 0.0002 0.0529 0.1914 -0.0941 432. (0.00036) RY*( 4) O 53 s( 0.00%)p 1.00( 67.94%)d 0.47( 32.06%) -0.0000 0.0024 0.0024 -0.0055 -0.6183 0.0026 0.5301 -0.0020 -0.1266 0.1753 -0.3020 0.2764 0.3429 -0.0681 433. (0.00016) RY*( 5) O 53 s( 0.09%)p27.54( 2.49%)d99.99( 97.41%) -0.0000 -0.0016 0.0301 0.0097 -0.0005 -0.0067 0.1483 0.0022 0.0529 -0.5852 -0.5700 0.0363 -0.4925 -0.2508 434. (0.00009) RY*( 6) O 53 s( 1.17%)p28.23( 33.06%)d56.15( 65.77%) 435. (0.00003) RY*( 7) O 53 s( 5.96%)p 0.66( 3.94%)d15.12( 90.10%) 436. (0.00001) RY*( 8) O 53 s( 0.18%)p 4.65( 0.82%)d99.99( 99.01%) 437. (0.00001) RY*( 9) O 53 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 438. (0.00225) RY*( 1) O 54 s( 0.34%)p99.99( 98.68%)d 2.94( 0.99%) -0.0000 0.0023 0.0579 0.0002 0.1137 0.0047 0.8535 -0.0047 -0.4953 0.0826 -0.0546 -0.0027 0.0041 0.0064 439. (0.00078) RY*( 2) O 54 s( 0.29%)p99.99( 98.38%)d 4.52( 1.32%) -0.0000 -0.0023 0.0541 -0.0004 0.1054 0.0054 -0.5065 0.0055 -0.8462 -0.0427 -0.0434 0.0479 -0.0611 -0.0592 440. (0.00036) RY*( 3) O 54 s( 97.49%)p 0.01( 1.17%)d 0.01( 1.34%) -0.0000 -0.0039 0.9873 -0.0185 0.0593 0.0006 -0.0278 0.0002 0.0844 0.0123 -0.0077 -0.0908 -0.0643 0.0283 441. (0.00026) RY*( 4) O 54 s( 0.43%)p99.99( 96.62%)d 6.94( 2.96%) 0.0000 0.0129 0.0640 0.0131 -0.9735 0.0019 0.0376 0.0113 -0.1293 0.0345 -0.1509 -0.0007 -0.0737 0.0134 442. (0.00005) RY*( 5) O 54 s( 1.08%)p 0.45( 0.49%)d91.41( 98.43%) 443. (0.00001) RY*( 6) O 54 s( 0.07%)p39.58( 2.91%)d99.99( 97.01%) 444. (0.00001) RY*( 7) O 54 s( 0.28%)p 1.97( 0.56%)d99.99( 99.16%) 445. (0.00001) RY*( 8) O 54 s( 0.00%)p 1.00( 1.09%)d90.64( 98.91%) 446. (0.00001) RY*( 9) O 54 s( 0.01%)p34.09( 0.44%)d99.99( 99.55%) 447. (0.08144) BD*( 1) C 1 - C 4 ( 51.91%) 0.7205* C 1 s( 39.15%)p 1.55( 60.79%)d 0.00( 0.06%) 0.0001 0.6247 -0.0357 0.6962 -0.0233 -0.3470 -0.0053 -0.0461 0.0089 -0.0134 -0.0050 0.0054 0.0167 -0.0107 ( 48.09%) -0.6935* C 4 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0001 0.5184 -0.0052 -0.7508 -0.0096 0.3975 -0.0150 0.0920 0.0056 -0.0200 -0.0020 0.0022 0.0107 -0.0124 448. (0.09580) BD*( 1) C 1 - O 7 ( 69.95%) 0.8364* C 1 s( 27.34%)p 2.65( 72.34%)d 0.01( 0.32%) -0.0001 0.5228 0.0110 -0.1373 -0.0385 0.7209 0.0371 -0.4265 -0.0001 -0.0035 0.0066 -0.0420 -0.0371 -0.0020 ( 30.05%) -0.5482* O 7 s( 33.38%)p 1.99( 66.55%)d 0.00( 0.07%) -0.0001 0.5777 0.0041 0.0833 -0.0086 -0.6989 -0.0037 0.4123 0.0091 -0.0125 0.0057 -0.0158 -0.0160 -0.0072 449. (0.01812) BD*( 1) C 1 - O 8 ( 66.90%) 0.8179* C 1 s( 33.28%)p 2.00( 66.54%)d 0.01( 0.18%) -0.0003 0.5746 0.0517 -0.6178 -0.0549 -0.2666 -0.0071 0.4570 0.0260 0.0208 -0.0311 -0.0100 0.0178 -0.0003 ( 33.10%) -0.5753* O 8 s( 44.00%)p 1.27( 55.91%)d 0.00( 0.09%) 0.0000 0.6631 0.0171 0.5643 0.0133 0.2971 0.0088 -0.3899 -0.0113 0.0162 -0.0205 -0.0094 0.0104 -0.0011 450. (0.20802) BD*( 2) C 1 - O 8 ( 69.62%) 0.8344* C 1 s( 0.02%)p99.99( 99.41%)d22.72( 0.56%) 0.0000 -0.0153 0.0037 0.3302 -0.0168 0.5324 -0.0116 0.7750 -0.0267 -0.0401 -0.0294 0.0005 -0.0005 0.0562 ( 30.38%) -0.5511* O 8 s( 0.03%)p99.99( 99.82%)d 5.55( 0.15%) -0.0000 -0.0166 -0.0004 0.2850 -0.0008 0.5367 0.0014 0.7930 0.0065 0.0198 0.0172 -0.0004 0.0009 -0.0289 451. (0.08139) BD*( 1) C 2 - C 3 ( 48.11%) 0.6936* C 2 s( 26.86%)p 2.72( 73.07%)d 0.00( 0.07%) -0.0001 -0.5183 0.0046 -0.7580 -0.0078 0.0685 -0.0097 -0.3887 0.0133 0.0061 -0.0194 0.0025 -0.0164 0.0034 ( 51.89%) -0.7203* C 3 s( 39.30%)p 1.54( 60.64%)d 0.00( 0.06%) -0.0001 -0.6259 0.0351 0.7026 -0.0222 -0.0877 -0.0120 0.3232 0.0025 0.0005 -0.0133 -0.0031 -0.0199 0.0074 452. (0.04556) BD*( 1) C 2 - O 7 ( 69.80%) 0.8354* C 2 s( 17.95%)p 4.55( 81.75%)d 0.02( 0.31%) -0.0002 0.4231 0.0218 -0.6211 -0.0364 -0.2530 0.0158 0.6050 0.0058 0.0197 -0.0416 -0.0227 0.0150 0.0145 ( 30.20%) -0.5496* O 7 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.07%) -0.0002 0.5385 -0.0006 0.5965 -0.0093 0.1820 0.0076 -0.5659 -0.0036 -0.0028 -0.0209 0.0005 0.0150 -0.0028 453. (0.01048) BD*( 1) C 2 - C 13 ( 47.81%) 0.6914* C 2 s( 30.61%)p 2.27( 69.35%)d 0.00( 0.04%) 0.0001 -0.5530 -0.0165 0.1803 0.0127 -0.7739 0.0151 0.2484 0.0002 0.0058 -0.0028 0.0070 0.0135 0.0090 ( 52.19%) -0.7224* C 13 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) -0.0005 -0.5289 -0.0176 -0.1819 0.0078 0.7786 0.0140 -0.2828 0.0004 0.0078 -0.0027 0.0114 0.0149 0.0076 454. (0.02610) BD*( 1) C 2 - H 18 ( 36.40%) 0.6034* C 2 s( 24.61%)p 3.06( 75.36%)d 0.00( 0.03%) -0.0002 0.4957 -0.0187 -0.0591 -0.0085 -0.5752 0.0146 -0.6472 -0.0080 -0.0025 -0.0009 0.0162 -0.0088 0.0008 ( 63.60%) -0.7975* H 18 s( 99.87%)p 0.00( 0.13%) 0.9994 -0.0066 0.0035 0.0216 0.0279 455. (0.10000) BD*( 1) C 3 - O 5 ( 70.12%) 0.8374* C 3 s( 27.14%)p 2.67( 72.54%)d 0.01( 0.32%) -0.0001 0.5208 0.0100 0.1371 0.0390 -0.6478 -0.0125 0.5330 0.0342 -0.0069 0.0010 -0.0455 -0.0326 0.0067 ( 29.88%) -0.5466* O 5 s( 33.20%)p 2.01( 66.72%)d 0.00( 0.07%) -0.0001 0.5762 0.0032 -0.0801 0.0092 0.6237 0.0088 -0.5212 -0.0002 -0.0096 0.0101 -0.0211 -0.0083 0.0059 456. (0.01772) BD*( 1) C 3 - O 6 ( 66.99%) 0.8185* C 3 s( 33.32%)p 2.00( 66.50%)d 0.01( 0.18%) -0.0003 0.5749 0.0522 0.6239 0.0560 0.5109 0.0248 -0.1048 0.0000 0.0362 -0.0092 -0.0026 0.0080 -0.0189 ( 33.01%) -0.5745* O 6 s( 44.41%)p 1.25( 55.50%)d 0.00( 0.09%) 0.0000 0.6662 0.0169 -0.5714 -0.0129 -0.4486 -0.0127 0.1641 0.0044 0.0244 -0.0092 -0.0050 0.0048 -0.0124 457. (0.20000) BD*( 2) C 3 - O 6 ( 69.29%) 0.8324* C 3 s( 0.04%)p99.99( 99.40%)d12.62( 0.56%) -0.0000 -0.0210 0.0012 -0.3044 0.0132 0.5530 -0.0236 0.7710 -0.0187 0.0159 0.0480 0.0309 -0.0416 -0.0187 ( 30.71%) -0.5541* O 6 s( 0.04%)p99.99( 99.80%)d 3.47( 0.15%) -0.0000 -0.0211 -0.0002 -0.2505 0.0004 0.5727 0.0061 0.7793 0.0042 -0.0111 -0.0252 -0.0151 0.0215 0.0097 458. (0.04409) BD*( 1) C 4 - O 5 ( 69.44%) 0.8333* C 4 s( 18.09%)p 4.51( 81.61%)d 0.02( 0.30%) -0.0002 0.4247 0.0223 0.6298 0.0368 0.6456 -0.0006 -0.0319 0.0167 0.0456 -0.0043 -0.0044 -0.0082 -0.0284 ( 30.56%) -0.5528* O 5 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.07%) -0.0002 0.5373 0.0002 -0.6055 0.0092 -0.5862 -0.0069 -0.0150 0.0059 0.0189 0.0093 0.0032 0.0112 -0.0106 459. (0.01089) BD*( 1) C 4 - C 9 ( 48.15%) 0.6939* C 4 s( 30.36%)p 2.29( 69.61%)d 0.00( 0.04%) 0.0001 -0.5507 -0.0174 -0.1856 -0.0135 0.5125 -0.0055 -0.6313 0.0146 0.0053 -0.0045 0.0153 0.0035 -0.0087 ( 51.85%) -0.7201* C 9 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) -0.0005 -0.5325 -0.0166 0.1824 -0.0087 -0.5408 -0.0036 0.6242 0.0129 0.0052 -0.0061 0.0177 0.0062 -0.0071 460. (0.02945) BD*( 1) C 4 - H 17 ( 36.30%) 0.6025* C 4 s( 24.71%)p 3.05( 75.26%)d 0.00( 0.03%) -0.0002 0.4967 -0.0191 0.0369 0.0112 -0.4003 -0.0110 -0.7685 0.0120 -0.0005 0.0037 0.0098 -0.0003 0.0154 ( 63.70%) -0.7981* H 17 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0084 -0.0059 0.0171 0.0318 461. (0.00748) BD*( 1) C 9 - H 10 ( 38.33%) 0.6191* C 9 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) -0.0000 -0.4882 0.0056 -0.0379 -0.0065 -0.4164 0.0183 -0.7656 -0.0067 -0.0007 0.0001 -0.0127 0.0043 -0.0091 ( 61.67%) -0.7853* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0015 0.0141 0.0275 462. (0.00439) BD*( 1) C 9 - H 11 ( 37.99%) 0.6163* C 9 s( 23.79%)p 3.20( 76.18%)d 0.00( 0.03%) 0.0000 0.4878 -0.0046 -0.6108 0.0097 -0.6207 -0.0069 0.0564 0.0146 0.0139 0.0012 0.0010 0.0021 -0.0083 ( 62.01%) -0.7875* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0005 0.0225 0.0216 -0.0037 463. (0.00605) BD*( 1) C 9 - H 12 ( 38.16%) 0.6177* C 9 s( 23.98%)p 3.17( 76.00%)d 0.00( 0.03%) -0.0000 -0.4897 0.0029 -0.7692 0.0073 0.3848 0.0044 0.1412 -0.0148 0.0094 0.0067 -0.0031 -0.0084 0.0075 ( 61.84%) -0.7864* H 12 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0014 0.0274 -0.0132 -0.0048 464. (0.00751) BD*( 1) C 13 - H 14 ( 38.55%) 0.6209* C 13 s( 23.74%)p 3.21( 76.23%)d 0.00( 0.03%) -0.0000 -0.4872 0.0060 0.0187 0.0068 -0.5671 -0.0138 -0.6633 0.0143 -0.0010 -0.0003 -0.0132 0.0051 -0.0082 ( 61.45%) -0.7839* H 14 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0021 -0.0011 0.0208 0.0227 465. (0.00441) BD*( 1) C 13 - H 15 ( 38.01%) 0.6165* C 13 s( 23.68%)p 3.22( 76.29%)d 0.00( 0.03%) 0.0000 -0.4866 0.0048 -0.6078 0.0098 -0.2657 -0.0160 0.5679 0.0014 -0.0036 0.0136 0.0028 -0.0080 -0.0013 ( 61.99%) -0.7873* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0005 0.0221 0.0107 -0.0195 466. (0.00771) BD*( 1) C 13 - H 16 ( 37.35%) 0.6112* C 13 s( 24.58%)p 3.07( 75.40%)d 0.00( 0.03%) 0.0000 0.4958 -0.0030 -0.7724 0.0091 0.0118 0.0145 -0.3962 0.0007 0.0030 0.0104 0.0008 0.0114 -0.0025 ( 62.65%) -0.7915* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0287 0.0017 0.0149 467. (0.06312) BD*( 1) C 19 - C 20 ( 51.94%) 0.7207* C 19 s( 40.66%)p 1.46( 59.28%)d 0.00( 0.05%) 0.0001 0.6365 -0.0381 -0.5599 0.0186 0.2584 0.0294 0.4597 -0.0099 -0.0059 -0.0171 0.0075 0.0124 0.0025 ( 48.06%) -0.6933* C 20 s( 25.56%)p 2.91( 74.38%)d 0.00( 0.06%) 0.0002 0.5056 0.0034 0.5917 0.0143 -0.3175 0.0162 -0.5408 -0.0007 -0.0105 -0.0161 0.0109 0.0080 0.0016 468. (0.10660) BD*( 1) C 19 - O 35 ( 70.22%) 0.8380* C 19 s( 26.62%)p 2.74( 73.05%)d 0.01( 0.33%) -0.0001 0.5158 0.0116 0.2337 0.0369 -0.8196 -0.0349 0.0339 -0.0204 -0.0192 0.0085 -0.0073 -0.0447 -0.0285 ( 29.78%) -0.5457* O 35 s( 33.72%)p 1.96( 66.21%)d 0.00( 0.07%) -0.0001 0.5807 0.0019 -0.2231 0.0039 0.7812 0.0068 -0.0442 -0.0054 -0.0177 -0.0017 0.0042 -0.0140 -0.0130 469. (0.01993) BD*( 1) C 19 - O 36 ( 67.27%) 0.8202* C 19 s( 32.60%)p 2.06( 67.20%)d 0.01( 0.20%) -0.0002 0.5683 0.0549 0.4235 0.0338 0.4581 0.0224 -0.5282 -0.0469 0.0243 -0.0239 -0.0272 0.0015 0.0083 ( 32.73%) -0.5721* O 36 s( 44.87%)p 1.23( 55.05%)d 0.00( 0.09%) 0.0000 0.6696 0.0166 -0.3468 -0.0078 -0.4341 -0.0111 0.4914 0.0125 0.0153 -0.0144 -0.0198 -0.0024 0.0051 470. (0.20338) BD*( 2) C 19 - O 36 ( 69.48%) 0.8335* C 19 s( 0.01%)p99.99( 99.40%)d56.14( 0.59%) -0.0000 -0.0098 0.0029 0.6671 -0.0357 0.2131 -0.0143 0.7083 -0.0195 0.0379 -0.0073 0.0208 0.0148 -0.0611 ( 30.52%) -0.5525* O 36 s( 0.01%)p99.99( 99.84%)d12.94( 0.15%) 0.0000 -0.0107 0.0002 0.6772 0.0029 0.2317 -0.0006 0.6972 0.0056 -0.0193 0.0039 -0.0096 -0.0078 0.0309 471. (0.01656) BD*( 1) C 20 - C 22 ( 49.19%) 0.7014* C 20 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) -0.0001 -0.5304 -0.0080 0.7546 0.0166 0.3674 -0.0202 0.1141 -0.0103 -0.0148 -0.0042 -0.0055 -0.0068 0.0075 ( 50.81%) -0.7128* C 22 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) -0.0003 -0.5177 -0.0075 -0.7815 0.0066 -0.3313 -0.0234 -0.1008 -0.0135 -0.0127 -0.0033 -0.0028 -0.0142 0.0112 472. (0.00916) BD*( 1) C 20 - H 25 ( 37.21%) 0.6100* C 20 s( 23.28%)p 3.29( 76.70%)d 0.00( 0.02%) 0.0002 -0.4825 0.0005 0.0628 -0.0057 -0.8643 0.0062 0.1255 -0.0132 -0.0007 0.0001 0.0050 0.0134 0.0063 ( 62.79%) -0.7924* H 25 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 0.0002 0.0314 -0.0049 473. (0.01378) BD*( 1) C 20 - H 29 ( 36.98%) 0.6081* C 20 s( 22.93%)p 3.36( 77.05%)d 0.00( 0.03%) 0.0002 -0.4788 0.0069 -0.2747 0.0009 0.1274 -0.0266 -0.8234 -0.0023 0.0039 -0.0111 0.0070 -0.0030 -0.0096 ( 63.02%) -0.7938* H 29 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0038 0.0117 -0.0014 0.0315 474. (0.02313) BD*( 1) C 21 - C 23 ( 50.38%) 0.7098* C 21 s( 30.74%)p 2.25( 69.22%)d 0.00( 0.04%) 0.0002 0.5544 0.0030 -0.7416 0.0012 -0.1942 -0.0295 -0.3218 0.0071 0.0065 0.0136 0.0030 0.0137 -0.0052 ( 49.62%) -0.7044* C 23 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0003 0.5189 0.0106 0.7700 0.0129 0.2268 -0.0181 0.2920 0.0041 0.0095 0.0125 0.0032 0.0131 -0.0077 475. (0.02179) BD*( 1) C 21 - H 27 ( 38.90%) 0.6237* C 21 s( 25.80%)p 2.88( 74.17%)d 0.00( 0.03%) 0.0000 -0.5076 0.0181 0.0539 -0.0198 -0.3928 0.0257 -0.7638 -0.0102 0.0027 0.0008 -0.0141 0.0039 -0.0111 ( 61.10%) -0.7817* H 27 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0047 0.0016 0.0131 0.0305 476. (0.01234) BD*( 1) C 21 - H 30 ( 38.71%) 0.6222* C 21 s( 24.50%)p 3.08( 75.46%)d 0.00( 0.04%) 0.0001 -0.4950 -0.0033 -0.5222 -0.0046 0.6908 -0.0254 -0.0640 -0.0011 0.0168 -0.0026 -0.0007 0.0031 0.0082 ( 61.29%) -0.7829* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0193 -0.0249 0.0035 477. (0.03022) BD*( 1) C 21 - O 35 ( 69.57%) 0.8341* C 21 s( 18.92%)p 4.27( 80.78%)d 0.02( 0.31%) 0.0000 0.4342 0.0257 0.4141 0.0434 0.5725 -0.0022 -0.5533 -0.0242 0.0278 -0.0264 -0.0383 -0.0113 0.0023 ( 30.43%) -0.5516* O 35 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.06%) -0.0002 0.5485 0.0018 -0.4143 0.0108 -0.4956 -0.0109 0.5301 -0.0023 0.0089 -0.0202 -0.0100 0.0063 0.0042 478. (0.01529) BD*( 1) C 22 - C 24 ( 49.83%) 0.7059* C 22 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0002 -0.5297 -0.0062 -0.0078 0.0273 0.7021 -0.0025 0.4744 0.0075 0.0010 0.0007 -0.0165 0.0113 0.0014 ( 50.17%) -0.7083* C 24 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) -0.0002 -0.5252 -0.0068 -0.0221 0.0283 -0.6908 -0.0120 -0.4949 0.0070 -0.0011 -0.0023 -0.0171 0.0116 -0.0004 479. (0.01374) BD*( 1) C 22 - H 26 ( 38.57%) 0.6211* C 22 s( 22.57%)p 3.43( 77.40%)d 0.00( 0.03%) 0.0001 -0.4751 0.0073 0.3409 0.0127 0.1793 -0.0137 -0.7907 0.0050 -0.0020 0.0112 0.0057 -0.0005 -0.0124 ( 61.43%) -0.7838* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 -0.0132 -0.0053 0.0277 480. (0.01066) BD*( 1) C 22 - H 31 ( 38.18%) 0.6179* C 22 s( 22.46%)p 3.45( 77.51%)d 0.00( 0.03%) -0.0001 0.4739 -0.0038 -0.5216 -0.0046 0.6033 -0.0072 -0.3726 0.0150 -0.0125 0.0079 -0.0093 -0.0016 -0.0028 ( 61.82%) -0.7862* H 31 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0191 -0.0214 0.0121 481. (0.01693) BD*( 1) C 23 - C 24 ( 49.75%) 0.7054* C 23 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) -0.0003 -0.5294 -0.0067 0.4335 0.0169 -0.6593 0.0156 0.3098 0.0128 0.0123 -0.0058 0.0096 0.0076 0.0082 ( 50.25%) -0.7089* C 24 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) -0.0003 -0.5240 -0.0070 -0.4388 0.0151 0.6496 0.0247 -0.3307 0.0130 0.0145 -0.0091 0.0103 0.0052 0.0055 482. (0.01315) BD*( 1) C 23 - H 28 ( 38.58%) 0.6211* C 23 s( 22.23%)p 3.50( 77.74%)d 0.00( 0.03%) -0.0001 0.4714 -0.0086 -0.4571 -0.0004 -0.3711 -0.0147 0.6560 -0.0133 0.0056 -0.0109 -0.0102 0.0006 0.0085 ( 61.42%) -0.7837* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 0.0172 0.0137 -0.0223 483. (0.01322) BD*( 1) C 23 - H 32 ( 38.35%) 0.6192* C 23 s( 22.75%)p 3.39( 77.22%)d 0.00( 0.03%) -0.0001 0.4770 -0.0053 0.0953 -0.0093 -0.6126 -0.0025 -0.6225 0.0145 -0.0020 -0.0034 0.0148 -0.0069 0.0045 ( 61.65%) -0.7852* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 -0.0030 0.0221 0.0218 484. (0.01116) BD*( 1) C 24 - H 33 ( 38.13%) 0.6175* C 24 s( 22.66%)p 3.41( 77.31%)d 0.00( 0.03%) -0.0001 0.4760 -0.0007 -0.8349 0.0129 -0.2446 0.0063 -0.1258 -0.0127 0.0083 0.0041 0.0013 0.0125 -0.0077 ( 61.87%) -0.7866* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0294 0.0083 0.0056 485. (0.01583) BD*( 1) C 24 - H 34 ( 38.44%) 0.6200* C 24 s( 22.18%)p 3.51( 77.79%)d 0.00( 0.04%) -0.0001 0.4708 -0.0107 0.3293 -0.0233 0.1991 -0.0073 -0.7932 -0.0095 0.0040 -0.0114 -0.0069 0.0025 0.0124 ( 61.56%) -0.7846* H 34 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0037 -0.0102 -0.0059 0.0290 486. (0.06120) BD*( 1) C 37 - C 38 ( 51.79%) 0.7197* C 37 s( 40.77%)p 1.45( 59.18%)d 0.00( 0.05%) 0.0001 0.6374 -0.0378 0.4867 -0.0345 0.4700 0.0026 -0.3642 -0.0142 0.0173 -0.0130 -0.0070 0.0032 -0.0031 ( 48.21%) -0.6943* C 38 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0002 0.5061 0.0043 -0.5324 -0.0178 -0.5282 -0.0030 0.4246 -0.0141 0.0170 -0.0119 -0.0113 -0.0018 -0.0024 487. (0.10203) BD*( 1) C 37 - O 53 ( 70.18%) 0.8377* C 37 s( 26.70%)p 2.73( 72.98%)d 0.01( 0.33%) 0.0001 -0.5165 -0.0131 -0.2975 0.0179 0.6746 0.0425 -0.4280 -0.0278 0.0335 -0.0225 0.0330 0.0234 0.0051 ( 29.82%) -0.5461* O 53 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0001 -0.5821 -0.0022 0.2911 0.0094 -0.6416 -0.0027 0.4049 0.0011 0.0053 -0.0034 0.0204 0.0156 0.0017 488. (0.02050) BD*( 1) C 37 - O 54 ( 67.35%) 0.8207* C 37 s( 32.36%)p 2.08( 67.44%)d 0.01( 0.20%) 0.0002 -0.5663 -0.0536 0.8108 0.0593 -0.1066 0.0055 -0.0449 -0.0081 0.0081 0.0044 -0.0046 -0.0386 0.0208 ( 32.65%) -0.5714* O 54 s( 44.70%)p 1.24( 55.21%)d 0.00( 0.09%) -0.0000 -0.6684 -0.0175 -0.7367 -0.0172 0.0903 0.0029 -0.0312 -0.0019 0.0068 -0.0017 -0.0017 -0.0247 0.0139 489. (0.20788) BD*( 2) C 37 - O 54 ( 70.24%) 0.8381* C 37 s( 0.05%)p99.99( 99.37%)d12.56( 0.59%) -0.0000 -0.0185 -0.0112 0.1041 0.0049 0.5529 -0.0207 0.8220 -0.0322 -0.0416 -0.0625 0.0074 -0.0139 0.0003 ( 29.76%) -0.5456* O 54 s( 0.06%)p99.99( 99.80%)d 2.58( 0.14%) 0.0000 -0.0237 -0.0003 0.0550 0.0062 0.5601 0.0032 0.8253 0.0045 0.0210 0.0311 -0.0037 0.0047 0.0005 490. (0.01622) BD*( 1) C 38 - C 40 ( 48.39%) 0.6956* C 38 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.03%) -0.0001 -0.5316 -0.0059 -0.5162 -0.0039 -0.4135 -0.0205 -0.5280 0.0185 -0.0083 -0.0122 -0.0078 -0.0044 -0.0071 ( 51.61%) -0.7184* C 40 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) -0.0004 -0.5118 -0.0087 0.5191 0.0002 0.4567 -0.0145 0.5084 0.0244 -0.0144 -0.0138 -0.0117 -0.0005 -0.0005 491. (0.00937) BD*( 1) C 38 - H 43 ( 36.94%) 0.6078* C 38 s( 23.63%)p 3.23( 76.34%)d 0.00( 0.02%) 0.0002 -0.4861 -0.0001 0.4731 -0.0097 -0.5650 0.0105 0.4692 0.0056 0.0099 -0.0087 0.0084 -0.0014 0.0003 ( 63.06%) -0.7941* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0188 0.0198 -0.0167 492. (0.01275) BD*( 1) C 38 - H 47 ( 38.15%) 0.6177* C 38 s( 22.39%)p 3.46( 77.57%)d 0.00( 0.03%) -0.0002 0.4732 -0.0068 0.4744 -0.0082 -0.4793 0.0161 -0.5658 -0.0214 -0.0091 -0.0081 0.0120 -0.0047 -0.0022 ( 61.85%) -0.7865* H 47 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 -0.0163 0.0143 0.0232 493. (0.02319) BD*( 1) C 39 - C 41 ( 49.90%) 0.7064* C 39 s( 31.04%)p 2.22( 68.92%)d 0.00( 0.04%) -0.0002 -0.5571 -0.0021 -0.3625 -0.0191 -0.5317 0.0204 -0.5235 -0.0106 -0.0097 -0.0088 -0.0146 0.0048 -0.0016 ( 50.10%) -0.7078* C 41 s( 26.59%)p 2.76( 73.35%)d 0.00( 0.05%) -0.0002 -0.5156 -0.0117 0.4171 -0.0039 0.5262 0.0222 0.5312 -0.0025 -0.0108 -0.0126 -0.0152 0.0030 -0.0018 494. (0.02106) BD*( 1) C 39 - H 45 ( 39.79%) 0.6308* C 39 s( 25.09%)p 2.98( 74.88%)d 0.00( 0.04%) 0.0000 -0.5006 0.0177 -0.2926 -0.0075 -0.0727 0.0315 0.8104 -0.0027 -0.0008 0.0094 0.0034 0.0006 -0.0164 ( 60.21%) -0.7760* H 45 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0043 0.0122 0.0004 -0.0291 495. (0.01234) BD*( 1) C 39 - H 48 ( 38.61%) 0.6214* C 39 s( 24.75%)p 3.04( 75.22%)d 0.00( 0.04%) -0.0001 0.4975 0.0031 0.0727 -0.0158 -0.8241 0.0112 0.2588 -0.0183 -0.0009 -0.0008 -0.0079 -0.0168 -0.0050 ( 61.39%) -0.7835* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0029 0.0305 -0.0090 496. (0.03041) BD*( 1) C 39 - O 53 ( 69.63%) 0.8344* C 39 s( 19.08%)p 4.22( 80.61%)d 0.02( 0.31%) 0.0000 0.4361 0.0260 -0.8786 -0.0392 0.1751 -0.0284 -0.0326 0.0092 -0.0197 0.0056 -0.0024 0.0438 -0.0278 ( 30.37%) -0.5511* O 53 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.06%) -0.0002 0.5485 0.0014 0.8271 -0.0028 -0.1191 -0.0141 0.0043 0.0068 0.0051 -0.0067 -0.0022 0.0206 -0.0122 497. (0.01542) BD*( 1) C 40 - C 42 ( 49.74%) 0.7053* C 40 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) -0.0002 -0.5305 -0.0055 -0.1073 -0.0101 0.3681 -0.0231 -0.7552 -0.0110 0.0007 -0.0042 0.0145 0.0042 -0.0126 ( 50.26%) -0.7089* C 42 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) -0.0002 -0.5239 -0.0071 0.0931 -0.0057 -0.3155 -0.0302 0.7848 -0.0055 0.0016 -0.0039 0.0105 0.0029 -0.0174 498. (0.01389) BD*( 1) C 40 - H 44 ( 38.74%) 0.6224* C 40 s( 22.62%)p 3.42( 77.35%)d 0.00( 0.03%) 0.0001 -0.4756 0.0067 -0.7777 0.0051 -0.0935 -0.0181 0.3994 -0.0018 -0.0015 0.0129 0.0019 -0.0119 0.0027 ( 61.26%) -0.7827* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 0.0274 0.0056 -0.0136 499. (0.01130) BD*( 1) C 40 - H 49 ( 37.24%) 0.6103* C 40 s( 22.95%)p 3.36( 77.02%)d 0.00( 0.03%) 0.0001 -0.4790 0.0047 0.3363 -0.0161 -0.8038 0.0018 -0.1032 0.0046 0.0111 0.0022 -0.0036 0.0094 0.0085 ( 62.76%) -0.7922* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0031 -0.0130 0.0292 0.0049 500. (0.01680) BD*( 1) C 41 - C 42 ( 49.23%) 0.7016* C 41 s( 28.38%)p 2.52( 71.58%)d 0.00( 0.04%) -0.0003 -0.5327 -0.0052 0.3002 -0.0121 -0.7900 -0.0041 0.0298 -0.0229 0.0117 -0.0032 0.0028 0.0113 0.0099 ( 50.77%) -0.7125* C 42 s( 27.22%)p 2.67( 72.74%)d 0.00( 0.05%) -0.0003 -0.5216 -0.0081 -0.3073 -0.0162 0.7949 0.0032 0.0077 -0.0268 0.0127 -0.0002 -0.0017 0.0146 0.0096 501. (0.01330) BD*( 1) C 41 - H 46 ( 38.58%) 0.6211* C 41 s( 22.27%)p 3.49( 77.70%)d 0.00( 0.03%) 0.0001 -0.4718 0.0081 -0.8553 -0.0014 0.0016 0.0044 0.2123 -0.0191 0.0026 0.0094 -0.0011 -0.0139 0.0063 ( 61.42%) -0.7837* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0029 0.0308 0.0011 -0.0058 502. (0.01288) BD*( 1) C 41 - H 50 ( 38.30%) 0.6189* C 41 s( 22.71%)p 3.40( 77.26%)d 0.00( 0.03%) 0.0001 -0.4765 0.0055 0.0599 -0.0157 0.3130 -0.0040 -0.8190 0.0074 -0.0014 0.0024 0.0108 0.0013 -0.0134 ( 61.70%) -0.7855* H 50 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0031 -0.0012 -0.0104 0.0293 503. (0.01081) BD*( 1) C 42 - H 51 ( 37.97%) 0.6162* C 42 s( 22.47%)p 3.45( 77.50%)d 0.00( 0.03%) 0.0001 -0.4741 0.0011 -0.5447 0.0186 -0.5168 0.0033 -0.4592 -0.0020 -0.0110 -0.0097 -0.0090 -0.0011 0.0016 ( 62.03%) -0.7876* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0175 0.0191 0.0172 504. (0.01759) BD*( 1) C 42 - H 52 ( 37.67%) 0.6138* C 42 s( 22.77%)p 3.39( 77.20%)d 0.00( 0.03%) -0.0001 0.4770 -0.0113 -0.7739 0.0134 0.0102 0.0176 0.4149 0.0165 0.0013 -0.0121 0.0005 0.0132 -0.0041 ( 62.33%) -0.7895* H 52 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0058 0.0277 -0.0036 -0.0168 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 95.2 334.2 92.8 332.4 3.0 83.5 153.3 1.6 2. BD ( 1) C 1 - O 7 120.5 97.2 118.7 103.1 5.4 59.2 276.1 1.0 3. BD ( 1) C 1 - O 8 57.0 206.2 56.4 202.1 3.5 121.5 27.9 2.0 4. BD ( 2) C 1 - O 8 57.0 206.2 140.9 239.0 88.7 142.7 242.2 88.7 5. BD ( 1) C 2 - C 3 65.4 354.8 64.0 355.6 1.6 115.3 171.7 3.0 6. BD ( 1) C 2 - O 7 48.4 199.6 -- -- -- 132.7 17.9 1.7 7. BD ( 1) C 2 - C 13 108.8 102.7 107.6 104.3 1.9 -- -- -- 8. BD ( 1) C 2 - H 18 139.3 265.9 139.2 263.1 1.8 -- -- -- 9. BD ( 1) C 3 - O 5 50.6 277.9 50.3 284.9 5.5 129.3 96.4 1.1 10. BD ( 1) C 3 - O 6 100.4 39.2 96.9 38.2 3.6 77.2 218.3 2.5 11. BD ( 2) C 3 - O 6 100.4 39.2 141.2 298.8 88.3 141.2 293.4 88.4 12. BD ( 1) C 4 - O 5 90.8 44.3 -- -- -- 90.6 224.8 1.5 13. BD ( 1) C 4 - C 9 41.9 288.6 41.5 291.4 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 151.8 273.7 151.3 276.7 1.5 -- -- -- 15. BD ( 1) C 9 - H 10 29.0 85.6 27.4 83.6 1.8 -- -- -- 16. BD ( 1) C 9 - H 11 86.8 224.7 85.3 226.2 2.1 -- -- -- 17. BD ( 1) C 9 - H 12 100.1 333.7 98.4 332.9 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 40.2 91.3 41.9 92.5 1.8 -- -- -- 19. BD ( 1) C 13 - H 15 130.3 22.4 130.7 25.2 2.2 -- -- -- 20. BD ( 1) C 13 - H 16 117.3 180.5 117.4 178.0 2.2 -- -- -- 21. BD ( 1) C 19 - C 20 52.1 155.1 53.7 152.0 2.9 128.7 333.6 1.4 22. BD ( 1) C 19 - O 35 86.4 284.9 89.1 287.6 3.9 -- -- -- 23. BD ( 1) C 19 - O 36 130.7 49.7 130.9 46.4 2.5 48.5 231.5 1.6 24. BD ( 2) C 19 - O 36 130.7 49.7 136.1 197.5 88.5 134.4 198.8 89.5 26. BD ( 1) C 20 - H 25 98.6 92.5 97.4 93.8 1.7 -- -- -- 27. BD ( 1) C 20 - H 29 20.9 337.5 19.5 339.8 1.7 -- -- -- 28. BD ( 1) C 21 - C 23 110.9 196.1 112.1 196.8 1.5 69.9 14.9 1.3 29. BD ( 1) C 21 - H 27 25.5 98.4 25.5 95.3 1.3 -- -- -- 30. BD ( 1) C 21 - H 30 85.0 306.7 85.6 308.4 1.8 -- -- -- 32. BD ( 1) C 22 - C 24 124.6 268.9 -- -- -- 55.2 90.5 1.3 35. BD ( 1) C 23 - C 24 112.0 123.5 112.3 125.0 1.4 68.3 302.1 1.3 36. BD ( 1) C 23 - H 28 41.4 219.6 43.0 220.1 1.6 -- -- -- 39. BD ( 1) C 24 - H 34 154.6 31.6 155.8 32.1 1.2 -- -- -- 40. BD ( 1) C 37 - C 38 118.1 43.5 120.1 46.3 3.1 -- -- -- 41. BD ( 1) C 37 - O 53 60.4 295.6 59.4 291.3 3.9 -- -- -- 42. BD ( 1) C 37 - O 54 89.7 172.4 86.5 173.4 3.3 87.5 353.0 2.9 43. BD ( 2) C 37 - O 54 89.7 172.4 145.5 258.4 88.0 145.7 263.8 88.9 45. BD ( 1) C 38 - H 43 122.5 131.6 123.3 129.9 1.6 -- -- -- 46. BD ( 1) C 38 - H 47 130.5 314.3 131.8 315.2 1.4 -- -- -- 47. BD ( 1) C 39 - C 41 51.3 52.7 50.1 53.3 1.3 127.6 233.0 1.1 48. BD ( 1) C 39 - H 45 158.1 10.4 159.4 7.8 1.6 -- -- -- 49. BD ( 1) C 39 - H 48 73.0 275.7 73.6 274.0 1.7 -- -- -- 51. BD ( 1) C 40 - C 42 24.7 287.2 -- -- -- 155.4 104.2 1.3 53. BD ( 1) C 40 - H 49 82.6 112.8 83.5 111.8 1.4 -- -- -- 54. BD ( 1) C 41 - C 42 91.0 111.0 90.5 109.9 1.2 88.7 292.1 1.1 55. BD ( 1) C 41 - H 46 104.1 359.4 102.7 359.6 1.4 -- -- -- 85. LP ( 1) O 5 -- -- 56.9 349.5 -- -- -- -- 86. LP ( 2) O 5 -- -- 42.4 131.6 -- -- -- -- 87. LP ( 1) O 6 -- -- 100.0 38.7 -- -- -- -- 88. LP ( 2) O 6 -- -- 126.4 137.0 -- -- -- -- 89. LP ( 1) O 7 -- -- 86.6 144.8 -- -- -- -- 90. LP ( 2) O 7 -- -- 44.3 48.2 -- -- -- -- 91. LP ( 1) O 8 -- -- 56.9 206.2 -- -- -- -- 92. LP ( 2) O 8 -- -- 72.9 308.2 -- -- -- -- 93. LP ( 1) O 35 -- -- 125.4 331.7 -- -- -- -- 94. LP ( 2) O 35 -- -- 44.7 17.9 -- -- -- -- 95. LP ( 1) O 36 -- -- 131.3 47.8 -- -- -- -- 96. LP ( 2) O 36 -- -- 73.9 125.2 -- -- -- -- 97. LP ( 1) O 53 -- -- 60.6 227.2 -- -- -- -- 98. LP ( 2) O 53 -- -- 145.6 262.3 -- -- -- -- 99. LP ( 1) O 54 -- -- 89.7 172.3 -- -- -- -- 100. LP ( 2) O 54 -- -- 124.2 81.8 -- -- -- -- 450. BD*( 2) C 1 - O 8 57.0 206.2 140.9 239.0 88.7 142.7 242.2 88.7 455. BD*( 1) C 3 - O 5 50.6 277.9 50.3 284.9 5.5 129.3 96.4 1.1 457. BD*( 2) C 3 - O 6 100.4 39.2 141.2 298.8 88.3 141.2 293.4 88.4 468. BD*( 1) C 19 - O 35 86.4 284.9 89.1 287.6 3.9 -- -- -- 470. BD*( 2) C 19 - O 36 130.7 49.7 136.1 197.5 88.5 134.4 198.8 89.5 487. BD*( 1) C 37 - O 53 60.4 295.6 59.4 291.3 3.9 -- -- -- 489. BD*( 2) C 37 - O 54 89.7 172.4 145.5 258.4 88.0 145.7 263.8 88.9 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 0.77 1.73 0.033 1. BD ( 1) C 1 - C 4 /137. RY*( 1) O 5 0.75 2.16 0.036 1. BD ( 1) C 1 - C 4 /155. RY*( 1) O 7 0.72 2.10 0.035 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.28 2.06 0.046 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.33 1.55 0.041 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.13 1.46 0.036 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.57 1.08 0.022 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 0.92 1.25 0.030 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.17 1.31 0.048 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.07 2.00 0.041 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.60 1.76 0.029 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.00 1.52 0.035 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.15 1.52 0.037 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.69 1.87 0.050 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.09 1.66 0.039 3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.17 1.52 0.052 3. BD ( 1) C 1 - O 8 /458. BD*( 1) C 4 - O 5 0.65 1.52 0.028 4. BD ( 2) C 1 - O 8 /450. BD*( 2) C 1 - O 8 0.54 0.55 0.016 4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.05 0.80 0.036 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.63 1.03 0.037 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.73 1.69 0.031 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.66 2.16 0.034 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.30 2.04 0.046 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.31 1.55 0.040 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.93 1.25 0.031 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.14 1.46 0.037 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.61 1.08 0.023 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.04 1.34 0.047 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 1.11 2.24 0.045 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.29 2.29 0.049 6. BD ( 1) C 2 - O 7 /195. RY*( 2) C 13 0.50 1.63 0.026 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 4.07 1.60 0.072 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.83 1.61 0.049 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 0.92 0.99 0.028 6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.62 1.47 0.044 7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.35 1.38 0.038 7. BD ( 1) C 2 - C 13 /122. RY*( 4) C 3 0.50 1.85 0.027 7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 0.71 2.05 0.034 7. BD ( 1) C 2 - C 13 /156. RY*( 2) O 7 0.73 2.23 0.036 7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.79 1.17 0.052 7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.28 1.18 0.035 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 1.04 1.28 0.033 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.50 1.17 0.058 7. BD ( 1) C 2 - C 13 /457. BD*( 2) C 3 - O 6 0.69 0.80 0.022 7. BD ( 1) C 2 - C 13 /466. BD*( 1) C 13 - H 16 0.54 1.30 0.024 8. BD ( 1) C 2 - H 18 /122. RY*( 4) C 3 0.87 1.73 0.035 8. BD ( 1) C 2 - H 18 /194. RY*( 1) C 13 0.53 1.40 0.024 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.58 1.33 0.025 8. BD ( 1) C 2 - H 18 /452. BD*( 1) C 2 - O 7 0.59 0.92 0.021 8. BD ( 1) C 2 - H 18 /453. BD*( 1) C 2 - C 13 0.63 1.09 0.024 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.27 1.31 0.037 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 7.73 0.68 0.068 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.76 1.15 0.059 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.25 1.95 0.044 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.57 1.75 0.028 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.10 1.51 0.037 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 1.12 1.51 0.037 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.72 1.86 0.051 10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.12 1.66 0.039 10. BD ( 1) C 3 - O 6 /452. BD*( 1) C 2 - O 7 0.67 1.52 0.029 10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.13 1.52 0.051 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.98 0.79 0.036 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.65 1.03 0.037 11. BD ( 2) C 3 - O 6 /457. BD*( 2) C 3 - O 6 0.50 0.56 0.016 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 1.06 2.26 0.044 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.40 2.20 0.050 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.83 1.61 0.048 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 0.97 0.99 0.029 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 3.90 1.61 0.071 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.63 1.46 0.044 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.34 1.39 0.039 13. BD ( 1) C 4 - C 9 /138. RY*( 2) O 5 1.43 2.14 0.050 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.20 1.18 0.034 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.46 1.18 0.058 13. BD ( 1) C 4 - C 9 /450. BD*( 2) C 1 - O 8 0.64 0.80 0.021 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.78 1.17 0.052 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 1.08 1.28 0.033 14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.80 1.83 0.034 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.61 1.33 0.026 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.27 1.30 0.037 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 7.72 0.68 0.068 14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.61 1.09 0.023 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.72 1.15 0.059 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.85 0.91 0.025 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 3.91 1.14 0.060 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 7.05 0.91 0.072 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.84 1.04 0.064 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.69 0.91 0.022 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.89 0.89 0.025 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 3.96 1.14 0.060 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 7.28 0.89 0.072 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.97 1.03 0.065 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.69 0.89 0.022 59. CR ( 1) C 1 /129. RY*( 2) C 4 0.65 11.25 0.077 59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.47 10.64 0.113 60. CR ( 1) C 2 /120. RY*( 2) C 3 0.83 11.61 0.088 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.17 11.08 0.102 60. CR ( 1) C 2 /219. RY*( 1) H 18 0.61 10.81 0.072 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 1.00 10.71 0.095 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.26 10.57 0.104 60. CR ( 1) C 2 /456. BD*( 1) C 3 - O 6 0.53 10.96 0.068 61. CR ( 1) C 3 /110. RY*( 1) C 2 0.56 11.17 0.071 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.59 11.29 0.073 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.45 10.64 0.112 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.81 11.60 0.087 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.14 11.11 0.100 62. CR ( 1) C 4 /215. RY*( 1) H 17 0.67 10.82 0.076 62. CR ( 1) C 4 /449. BD*( 1) C 1 - O 8 0.53 10.96 0.068 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 1.00 10.70 0.095 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.17 10.58 0.100 63. CR ( 1) O 5 /120. RY*( 2) C 3 2.09 20.46 0.185 63. CR ( 1) O 5 /123. RY*( 5) C 3 0.70 20.27 0.106 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.34 19.99 0.146 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.88 19.66 0.330 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.69 19.46 0.105 65. CR ( 1) O 7 /102. RY*( 2) C 1 2.10 20.45 0.186 65. CR ( 1) O 7 /105. RY*( 5) C 1 0.67 20.22 0.104 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.36 19.96 0.147 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.67 19.67 0.325 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.67 19.46 0.104 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.81 11.10 0.084 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.79 11.13 0.084 68. CR ( 1) C 13 /211. RY*( 1) H 16 0.59 10.75 0.071 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.63 2.00 0.065 85. LP ( 1) O 5 /123. RY*( 5) C 3 1.29 1.81 0.044 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.60 1.53 0.057 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 2.49 1.10 0.047 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.08 1.11 0.080 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.43 1.35 0.052 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.22 1.13 0.033 85. LP ( 1) O 5 /460. BD*( 1) C 4 - H 17 0.51 1.20 0.022 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 3.31 1.97 0.076 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.59 1.93 0.032 86. LP ( 2) O 5 /132. RY*( 5) C 4 0.55 2.09 0.032 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 4.33 0.86 0.056 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 61.19 0.49 0.154 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 5.70 0.96 0.069 87. LP ( 1) O 6 /119. RY*( 1) C 3 18.32 1.42 0.144 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 2.90 1.22 0.054 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.25 1.21 0.035 88. LP ( 2) O 6 /120. RY*( 2) C 3 3.72 1.69 0.073 88. LP ( 2) O 6 /122. RY*( 4) C 3 1.21 1.47 0.039 88. LP ( 2) O 6 /123. RY*( 5) C 3 1.15 1.49 0.039 88. LP ( 2) O 6 /124. RY*( 6) C 3 0.73 1.63 0.032 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 23.86 0.79 0.125 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.80 0.65 0.021 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 41.55 0.78 0.163 88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.65 0.66 0.019 89. LP ( 1) O 7 /102. RY*( 2) C 1 2.57 1.99 0.064 89. LP ( 1) O 7 /105. RY*( 5) C 1 1.21 1.75 0.042 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.47 1.50 0.055 89. LP ( 1) O 7 /113. RY*( 4) C 2 0.52 1.94 0.029 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.32 1.10 0.081 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.51 1.35 0.052 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 2.48 1.11 0.047 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.17 1.14 0.033 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.72 1.21 0.027 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.45 1.98 0.078 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.64 1.89 0.033 90. LP ( 2) O 7 /114. RY*( 5) C 2 0.53 2.11 0.032 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 64.55 0.48 0.157 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 4.01 0.86 0.054 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 5.73 0.96 0.069 91. LP ( 1) O 8 /101. RY*( 1) C 1 17.41 1.44 0.141 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 2.75 1.23 0.053 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.34 1.23 0.037 92. LP ( 2) O 8 /102. RY*( 2) C 1 3.57 1.68 0.072 92. LP ( 2) O 8 /104. RY*( 4) C 1 1.63 1.56 0.047 92. LP ( 2) O 8 /105. RY*( 5) C 1 1.07 1.45 0.036 92. LP ( 2) O 8 /106. RY*( 6) C 1 0.52 1.73 0.028 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 23.78 0.80 0.125 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 40.03 0.80 0.162 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.64 0.66 0.019 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 0.77 0.66 0.021 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.63 1.50 0.135 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.71 1.41 0.088 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.25 1.16 0.105 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.58 0.24 0.049 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 0.98 0.48 0.056 455. BD*( 1) C 3 - O 5 /120. RY*( 2) C 3 1.72 0.91 0.149 455. BD*( 1) C 3 - O 5 /122. RY*( 4) C 3 0.55 0.68 0.076 455. BD*( 1) C 3 - O 5 /125. RY*( 7) C 3 0.70 1.16 0.113 455. BD*( 1) C 3 - O 5 /142. RY*( 6) O 5 0.88 2.41 0.184 455. BD*( 1) C 3 - O 5 /451. BD*( 1) C 2 - C 3 4.48 0.01 0.022 455. BD*( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 2.75 0.05 0.043 455. BD*( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 0.94 0.04 0.023 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.51 1.49 0.131 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.55 1.44 0.079 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.33 1.15 0.110 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.52 0.23 0.048 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.99 0.48 0.058 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 /293. RY*( 1) H 29 0.17 1.35 0.013 4. BD ( 2) C 1 - O 8 /285. RY*( 1) H 27 0.11 1.05 0.010 4. BD ( 2) C 1 - O 8 /474. BD*( 1) C 21 - C 23 0.15 0.95 0.011 4. BD ( 2) C 1 - O 8 /475. BD*( 1) C 21 - H 27 0.31 1.03 0.016 5. BD ( 1) C 2 - C 3 /223. RY*( 1) C 19 0.06 1.43 0.008 8. BD ( 1) C 2 - H 18 /223. RY*( 1) C 19 0.12 1.27 0.011 8. BD ( 1) C 2 - H 18 /227. RY*( 5) C 19 0.08 1.53 0.010 89. LP ( 1) O 7 /470. BD*( 2) C 19 - O 36 0.25 0.75 0.013 90. LP ( 2) O 7 /327. RY*( 2) O 36 0.06 1.69 0.010 90. LP ( 2) O 7 /469. BD*( 1) C 19 - O 36 0.08 1.12 0.009 90. LP ( 2) O 7 /470. BD*( 2) C 19 - O 36 0.44 0.50 0.013 91. LP ( 1) O 8 /285. RY*( 1) H 27 0.10 1.35 0.010 91. LP ( 1) O 8 /293. RY*( 1) H 29 0.06 1.36 0.008 91. LP ( 1) O 8 /473. BD*( 1) C 20 - H 29 0.19 1.33 0.014 91. LP ( 1) O 8 /475. BD*( 1) C 21 - H 27 0.45 1.33 0.022 92. LP ( 2) O 8 /473. BD*( 1) C 20 - H 29 0.46 0.90 0.019 92. LP ( 2) O 8 /475. BD*( 1) C 21 - H 27 0.08 0.90 0.008 450. BD*( 2) C 1 - O 8 /470. BD*( 2) C 19 - O 36 0.42 0.02 0.006 from unit 1 to unit 3 5. BD ( 1) C 2 - C 3 /425. RY*( 1) H 52 0.19 1.38 0.015 11. BD ( 2) C 3 - O 6 /499. BD*( 1) C 40 - H 49 0.14 1.05 0.011 14. BD ( 1) C 4 - H 17 /335. RY*( 1) C 37 0.12 1.26 0.011 14. BD ( 1) C 4 - H 17 /439. RY*( 2) O 54 0.05 1.91 0.009 14. BD ( 1) C 4 - H 17 /489. BD*( 2) C 37 - O 54 0.06 0.69 0.006 85. LP ( 1) O 5 /425. RY*( 1) H 52 0.06 1.27 0.008 85. LP ( 1) O 5 /504. BD*( 1) C 42 - H 52 0.31 1.22 0.018 86. LP ( 2) O 5 /335. RY*( 1) C 37 0.05 1.06 0.007 86. LP ( 2) O 5 /439. RY*( 2) O 54 0.05 1.71 0.009 86. LP ( 2) O 5 /504. BD*( 1) C 42 - H 52 0.14 0.98 0.011 87. LP ( 1) O 6 /413. RY*( 1) H 49 0.11 1.31 0.011 87. LP ( 1) O 6 /499. BD*( 1) C 40 - H 49 0.32 1.34 0.019 88. LP ( 2) O 6 /504. BD*( 1) C 42 - H 52 0.10 0.91 0.009 455. BD*( 1) C 3 - O 5 /504. BD*( 1) C 42 - H 52 0.10 0.13 0.013 from unit 2 to unit 1 21. BD ( 1) C 19 - C 20 /219. RY*( 1) H 18 0.11 1.29 0.011 23. BD ( 1) C 19 - O 36 /110. RY*( 1) C 2 0.09 2.04 0.012 24. BD ( 2) C 19 - O 36 /451. BD*( 1) C 2 - C 3 0.19 0.91 0.012 24. BD ( 2) C 19 - O 36 /452. BD*( 1) C 2 - O 7 0.10 0.77 0.008 24. BD ( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.09 1.02 0.009 24. BD ( 2) C 19 - O 36 /466. BD*( 1) C 13 - H 16 0.24 1.03 0.014 28. BD ( 1) C 21 - C 23 /101. RY*( 1) C 1 0.05 1.37 0.008 29. BD ( 1) C 21 - H 27 /101. RY*( 1) C 1 0.07 1.27 0.009 94. LP ( 2) O 35 /450. BD*( 2) C 1 - O 8 0.23 0.46 0.009 95. LP ( 1) O 36 /211. RY*( 1) H 16 0.11 1.33 0.011 95. LP ( 1) O 36 /219. RY*( 1) H 18 0.05 1.30 0.007 95. LP ( 1) O 36 /451. BD*( 1) C 2 - C 3 0.07 1.20 0.008 95. LP ( 1) O 36 /466. BD*( 1) C 13 - H 16 0.44 1.32 0.022 96. LP ( 2) O 36 /454. BD*( 1) C 2 - H 18 0.08 0.88 0.008 96. LP ( 2) O 36 /466. BD*( 1) C 13 - H 16 0.23 0.90 0.013 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.63 1.87 0.031 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 0.96 1.60 0.035 21. BD ( 1) C 19 - C 20 /318. RY*( 2) O 35 0.59 2.10 0.031 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.55 2.03 0.050 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.02 1.45 0.034 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.74 1.19 0.027 21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.69 1.08 0.024 21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.23 1.28 0.035 22. BD ( 1) C 19 - O 35 /241. RY*( 1) C 21 0.70 2.13 0.035 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 0.92 1.80 0.036 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.56 2.64 0.034 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 0.62 1.57 0.028 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.85 1.85 0.052 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.96 1.67 0.036 23. BD ( 1) C 19 - O 36 /471. BD*( 1) C 20 - C 22 0.56 1.64 0.027 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 1.85 0.91 0.037 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.74 1.01 0.037 25. BD ( 1) C 20 - C 22 /227. RY*( 5) C 19 0.98 1.61 0.036 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.59 1.73 0.029 25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.50 1.16 0.022 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 1.95 1.39 0.047 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 2.78 0.78 0.043 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.62 1.25 0.025 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.68 1.24 0.026 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.62 1.15 0.024 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.17 1.24 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.86 1.24 0.029 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.20 1.02 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 2.47 1.05 0.046 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.72 1.14 0.026 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.66 1.56 0.029 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 2.44 1.29 0.050 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 7.28 0.68 0.065 27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.95 1.05 0.028 27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.61 1.13 0.024 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.45 1.14 0.036 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.04 1.76 0.038 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.91 2.14 0.039 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.58 1.15 0.024 28. BD ( 1) C 21 - C 23 /476. BD*( 1) C 21 - H 30 0.59 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 2.17 1.27 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 0.52 1.17 0.022 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.60 0.95 0.021 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.38 1.16 0.056 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 4.00 1.04 0.059 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 4.13 1.07 0.059 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 1.16 2.19 0.045 31. BD ( 1) C 21 - O 35 /226. RY*( 4) C 19 0.53 2.37 0.032 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 1.16 2.44 0.048 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.32 1.62 0.065 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.45 1.44 0.041 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.39 1.54 0.041 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.13 1.67 0.039 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.60 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 0.59 1.25 0.024 32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.55 1.25 0.023 32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.74 1.16 0.026 32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 2.03 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 2.61 1.06 0.047 33. BD ( 1) C 22 - H 26 /473. BD*( 1) C 20 - H 29 0.52 1.13 0.022 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 3.98 1.13 0.060 34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.71 1.55 0.030 34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.63 1.66 0.029 34. BD ( 1) C 22 - H 31 /467. BD*( 1) C 19 - C 20 0.88 1.05 0.027 34. BD ( 1) C 22 - H 31 /472. BD*( 1) C 20 - H 25 0.67 1.14 0.025 34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 1.82 1.13 0.041 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 4.96 1.05 0.064 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 0.95 1.82 0.037 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 2.02 1.26 0.045 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.72 1.03 0.024 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.71 1.16 0.026 35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.89 1.25 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 /483. BD*( 1) C 23 - H 32 0.50 1.24 0.022 35. BD ( 1) C 23 - C 24 /484. BD*( 1) C 24 - H 33 0.57 1.25 0.024 36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.59 0.92 0.070 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.49 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 3.50 1.13 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 1.41 0.026 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.07 1.03 0.065 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.51 1.05 0.061 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.63 1.55 0.028 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.78 0.67 0.021 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.13 1.12 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 3.81 1.11 0.058 69. CR ( 1) C 19 /233. RY*( 2) C 20 0.86 11.16 0.087 69. CR ( 1) C 19 /468. BD*( 1) C 19 - O 35 0.55 10.75 0.070 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.44 10.65 0.112 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.60 10.84 0.072 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.82 11.47 0.087 70. CR ( 1) C 20 /293. RY*( 1) H 29 0.57 10.76 0.070 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.54 10.89 0.068 71. CR ( 1) C 21 /261. RY*( 3) C 23 0.82 11.31 0.086 71. CR ( 1) C 21 /285. RY*( 1) H 27 0.53 10.81 0.068 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.08 10.68 0.099 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.27 10.59 0.104 72. CR ( 1) C 22 /235. RY*( 4) C 20 0.58 11.59 0.073 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.83 11.05 0.085 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.86 11.04 0.087 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.55 11.05 0.069 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.72 11.15 0.080 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.77 11.46 0.084 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.51 20.38 0.203 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.67 20.56 0.105 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.15 19.89 0.135 76. CR ( 1) O 36 /223. RY*( 1) C 19 7.07 19.65 0.335 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.68 19.46 0.105 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.15 1.91 0.070 93. LP ( 1) O 35 /226. RY*( 4) C 19 0.60 2.08 0.032 93. LP ( 1) O 35 /242. RY*( 2) C 21 2.07 1.42 0.049 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.59 1.10 0.082 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.13 1.33 0.058 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.71 1.09 0.025 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.58 1.17 0.049 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.12 1.19 0.045 94. LP ( 2) O 35 /225. RY*( 3) C 19 3.06 1.93 0.072 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.70 1.87 0.034 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.85 1.95 0.038 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 61.24 0.48 0.153 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.65 0.86 0.071 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.74 0.94 0.055 94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.72 0.92 0.024 95. LP ( 1) O 36 /223. RY*( 1) C 19 19.19 1.41 0.147 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 3.17 1.23 0.056 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 0.91 1.19 0.030 96. LP ( 2) O 36 /224. RY*( 2) C 19 4.19 1.61 0.076 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.20 1.79 0.058 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 21.27 0.80 0.119 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 42.44 0.77 0.163 96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.86 0.67 0.022 468. BD*( 1) C 19 - O 35 /224. RY*( 2) C 19 1.84 0.85 0.144 468. BD*( 1) C 19 - O 35 /226. RY*( 4) C 19 0.59 1.02 0.093 468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 0.99 1.04 0.123 468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.70 1.63 0.130 468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 1.00 1.99 0.172 468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 3.24 0.04 0.033 468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 1.04 0.13 0.042 468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.74 0.11 0.032 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.64 1.45 0.134 470. BD*( 2) C 19 - O 36 /227. RY*( 5) C 19 0.55 0.83 0.059 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.64 1.39 0.084 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.32 1.19 0.111 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.20 0.36 0.056 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.78 0.46 0.051 from unit 2 to unit 3 None above threshold from unit 3 to unit 1 40. BD ( 1) C 37 - C 38 /128. RY*( 1) C 4 0.06 1.63 0.009 40. BD ( 1) C 37 - C 38 /215. RY*( 1) H 17 0.22 1.31 0.015 42. BD ( 1) C 37 - O 54 /122. RY*( 4) C 3 0.05 2.33 0.010 42. BD ( 1) C 37 - O 54 /219. RY*( 1) H 18 0.10 1.75 0.012 43. BD ( 2) C 37 - O 54 /139. RY*( 3) O 5 0.08 2.53 0.013 43. BD ( 2) C 37 - O 54 /215. RY*( 1) H 17 0.08 1.03 0.008 43. BD ( 2) C 37 - O 54 /455. BD*( 1) C 3 - O 5 0.13 0.92 0.010 43. BD ( 2) C 37 - O 54 /457. BD*( 2) C 3 - O 6 0.72 0.55 0.019 43. BD ( 2) C 37 - O 54 /458. BD*( 1) C 4 - O 5 0.09 0.79 0.008 43. BD ( 2) C 37 - O 54 /460. BD*( 1) C 4 - H 17 0.16 1.02 0.012 99. LP ( 1) O 54 /122. RY*( 4) C 3 0.06 1.89 0.009 99. LP ( 1) O 54 /215. RY*( 1) H 17 0.12 1.32 0.011 99. LP ( 1) O 54 /219. RY*( 1) H 18 0.09 1.32 0.010 99. LP ( 1) O 54 /454. BD*( 1) C 2 - H 18 0.53 1.32 0.024 99. LP ( 1) O 54 /457. BD*( 2) C 3 - O 6 0.47 0.85 0.019 99. LP ( 1) O 54 /458. BD*( 1) C 4 - O 5 0.06 1.08 0.007 99. LP ( 1) O 54 /459. BD*( 1) C 4 - C 9 0.06 1.25 0.008 99. LP ( 1) O 54 /460. BD*( 1) C 4 - H 17 1.21 1.32 0.036 100. LP ( 2) O 54 /454. BD*( 1) C 2 - H 18 0.12 0.90 0.010 100. LP ( 2) O 54 /457. BD*( 2) C 3 - O 6 0.13 0.42 0.007 100. LP ( 2) O 54 /460. BD*( 1) C 4 - H 17 0.94 0.89 0.027 487. BD*( 1) C 37 - O 53 /447. BD*( 1) C 1 - C 4 0.07 0.02 0.003 from unit 3 to unit 2 None above threshold within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.72 1.87 0.033 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 1.01 1.59 0.036 40. BD ( 1) C 37 - C 38 /429. RY*( 1) O 53 0.65 2.16 0.034 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.56 2.06 0.051 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.10 1.44 0.036 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.76 1.19 0.027 40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.68 1.08 0.024 40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.44 1.30 0.039 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 1.13 1.81 0.040 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.58 2.67 0.035 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.94 1.58 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.59 1.58 0.027 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.73 1.85 0.051 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.95 1.67 0.036 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.31 1.53 0.053 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.57 0.55 0.017 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.95 0.92 0.038 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.59 1.00 0.036 44. BD ( 1) C 38 - C 40 /339. RY*( 5) C 37 0.63 1.67 0.029 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.63 1.71 0.029 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.58 1.15 0.023 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.60 1.38 0.042 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 4.02 0.76 0.052 44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.69 1.25 0.026 44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.66 1.21 0.025 44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.57 1.16 0.023 44. BD ( 1) C 38 - C 40 /503. BD*( 1) C 42 - H 51 2.07 1.25 0.046 45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.84 1.24 0.029 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 7.12 1.03 0.078 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.83 1.28 0.029 45. BD ( 1) C 38 - H 43 /490. BD*( 1) C 38 - C 40 0.55 1.03 0.021 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.96 1.06 0.050 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.59 1.16 0.023 46. BD ( 1) C 38 - H 47 /339. RY*( 5) C 37 0.54 1.58 0.026 46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.77 1.57 0.031 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 3.07 1.29 0.056 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 5.61 0.68 0.058 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.53 1.07 0.021 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.79 1.17 0.041 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.09 1.74 0.039 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 0.61 2.13 0.032 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.58 1.15 0.024 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.58 1.27 0.024 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.82 1.19 0.028 47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.10 1.28 0.046 48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.84 1.59 0.033 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.72 0.95 0.023 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 3.12 1.17 0.054 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.00 1.05 0.059 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 3.76 1.08 0.057 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 1.00 2.18 0.042 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 1.04 2.46 0.045 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.38 1.61 0.066 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 1.21 1.51 0.038 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.11 1.65 0.038 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.56 1.13 0.022 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.50 1.25 0.039 51. BD ( 1) C 40 - C 42 /498. BD*( 1) C 40 - H 44 0.53 1.23 0.023 51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.60 1.26 0.025 51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.68 1.16 0.025 51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 2.00 1.24 0.044 51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.68 1.25 0.026 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 3.18 1.05 0.052 52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.52 1.11 0.021 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.67 1.15 0.058 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.77 1.60 0.031 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.75 1.61 0.031 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.63 1.13 0.024 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 2.45 1.10 0.046 53. BD ( 1) C 40 - H 49 /497. BD*( 1) C 40 - C 42 0.51 1.04 0.021 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 5.30 1.04 0.066 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 1.03 1.81 0.039 54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.31 1.67 0.042 54. BD ( 1) C 41 - C 42 /493. BD*( 1) C 39 - C 41 0.67 1.15 0.025 54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 1.95 1.25 0.044 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.89 1.02 0.027 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.66 1.17 0.025 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.73 1.26 0.042 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.64 1.23 0.025 54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.53 1.24 0.023 54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.55 1.25 0.024 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.34 0.92 0.068 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.39 1.16 0.056 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.67 1.62 0.030 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.41 1.11 0.055 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.80 1.06 0.064 57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.61 1.41 0.026 57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.40 1.01 0.066 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.88 1.03 0.063 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.57 1.53 0.027 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.65 0.65 0.019 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.21 1.11 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 4.00 1.10 0.059 77. CR ( 1) C 37 /345. RY*( 2) C 38 1.03 11.14 0.096 77. CR ( 1) C 37 /487. BD*( 1) C 37 - O 53 0.51 10.76 0.068 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.46 10.65 0.112 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 0.72 11.46 0.081 78. CR ( 1) C 38 /365. RY*( 4) C 40 0.51 11.71 0.069 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.54 10.89 0.069 79. CR ( 1) C 39 /373. RY*( 3) C 41 1.02 11.24 0.096 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 1.29 10.59 0.105 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.76 11.44 0.083 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.88 10.95 0.088 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.87 11.13 0.088 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.77 10.95 0.082 82. CR ( 1) C 42 /363. RY*( 2) C 40 0.52 11.02 0.068 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.67 11.15 0.077 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.64 11.54 0.076 82. CR ( 1) C 42 /425. RY*( 1) H 52 0.53 10.80 0.067 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.47 20.38 0.201 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.67 20.62 0.105 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.00 19.90 0.126 84. CR ( 1) O 54 /335. RY*( 1) C 37 6.65 19.66 0.324 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.67 19.47 0.103 97. LP ( 1) O 53 /336. RY*( 2) C 37 3.07 1.90 0.069 97. LP ( 1) O 53 /338. RY*( 4) C 37 0.67 2.14 0.034 97. LP ( 1) O 53 /353. RY*( 1) C 39 0.53 1.75 0.027 97. LP ( 1) O 53 /354. RY*( 2) C 39 1.88 1.42 0.047 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.67 1.10 0.083 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.22 1.33 0.059 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.82 1.09 0.027 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.48 1.16 0.048 97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.15 1.19 0.045 98. LP ( 2) O 53 /337. RY*( 3) C 37 3.10 1.93 0.073 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.65 1.75 0.032 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.87 1.96 0.039 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 63.12 0.48 0.155 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.43 0.86 0.069 98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 4.06 0.92 0.057 98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.62 0.93 0.022 99. LP ( 1) O 54 /335. RY*( 1) C 37 17.32 1.42 0.140 99. LP ( 1) O 54 /336. RY*( 2) C 37 0.79 2.03 0.036 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.78 1.23 0.053 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.10 1.20 0.033 100. LP ( 2) O 54 /336. RY*( 2) C 37 3.95 1.61 0.074 100. LP ( 2) O 54 /338. RY*( 4) C 37 2.16 1.85 0.059 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 20.68 0.81 0.118 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 40.33 0.78 0.160 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.83 0.67 0.022 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.77 0.83 0.143 487. BD*( 1) C 37 - O 53 /338. RY*( 4) C 37 0.53 1.07 0.092 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 0.91 1.01 0.119 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.63 1.63 0.126 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.91 2.02 0.169 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 3.63 0.03 0.034 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.04 0.13 0.043 487. BD*( 1) C 37 - O 53 /492. BD*( 1) C 38 - H 47 0.53 0.09 0.026 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.90 0.09 0.032 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.72 1.46 0.136 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.79 1.27 0.088 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.08 1.22 0.101 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.33 0.36 0.059 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.72 0.45 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98303 -0.75782 463(v),173(v),164(v),449(g) 459(g),111(r),137(v),155(v) 452(v),293(r) 2. BD ( 1) C 1 - O 7 1.99206 -1.02725 459(v),111(v),453(v),195(r) 3. BD ( 1) C 1 - O 8 1.99414 -1.19789 452(v),101(g),447(g),458(v) 4. BD ( 2) C 1 - O 8 1.98888 -0.47320 458(v),460(v),450(g),475(r) 474(r),285(r) 5. BD ( 1) C 2 - C 3 1.98320 -0.75434 466(v),194(v),146(v),456(g) 453(g),129(r),137(v),458(v) 425(r),223(r) 6. BD ( 1) C 2 - O 7 1.98025 -0.90172 449(v),456(v),465(v),106(v) 102(v),457(v) 7. BD ( 1) C 2 - C 13 1.97902 -0.71510 455(v),448(v),119(v),451(g) 454(g),457(v),156(v),155(v) 466(g),122(v) 8. BD ( 1) C 2 - H 18 1.95980 -0.59718 457(v),464(v),456(v),122(v) 453(g),452(g),195(v),194(v) 223(r),227(r) 9. BD ( 1) C 3 - O 5 1.99191 -1.01861 129(v),459(v),453(v),174(r) 10. BD ( 1) C 3 - O 6 1.99430 -1.19928 458(v),119(g),451(g),452(v) 11. BD ( 2) C 3 - O 6 1.98937 -0.47016 452(v),454(v),457(g),499(r) 12. BD ( 1) C 4 - O 5 1.98029 -0.90484 456(v),449(v),462(v),124(v) 450(v),120(v) 13. BD ( 1) C 4 - C 9 1.97941 -0.72242 448(v),455(v),138(v),101(v) 447(g),460(g),450(v) 14. BD ( 1) C 4 - H 17 1.95951 -0.60198 450(v),461(v),449(v),104(v) 174(v),459(g),335(r),489(r) 439(r) 15. BD ( 1) C 9 - H 10 1.98743 -0.58289 460(v),458(v) 16. BD ( 1) C 9 - H 11 1.97925 -0.58310 458(v) 17. BD ( 1) C 9 - H 12 1.98510 -0.58295 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98708 -0.57396 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.97811 -0.57256 452(v) 20. BD ( 1) C 13 - H 16 1.98416 -0.57048 451(v),452(v) 59. CR ( 1) C 1 1.99924 -10.32054 452(v),129(v) 60. CR ( 1) C 2 1.99897 -10.25176 452(g),196(v),448(v),120(v) 219(v),456(v) 61. CR ( 1) C 3 1.99924 -10.31770 458(v),111(v),110(v) 62. CR ( 1) C 4 1.99897 -10.25422 458(g),175(v),455(v),102(v) 215(v),449(v) 63. CR ( 1) O 5 1.99971 -19.10639 120(v),128(v),123(v) 64. CR ( 1) O 6 1.99976 -18.99588 119(v),451(v) 65. CR ( 1) O 7 1.99971 -19.10788 102(v),110(v),105(v) 66. CR ( 1) O 8 1.99977 -19.00213 101(v),447(v) 67. CR ( 1) C 9 1.99934 -10.17258 129(v) 68. CR ( 1) C 13 1.99933 -10.16127 111(v),211(v) 85. LP ( 1) O 5 1.95595 -0.64445 451(v),120(v),128(v),447(v) 456(v),123(v),459(v),462(r) 460(v),504(r),425(r) 86. LP ( 2) O 5 1.80595 -0.39924 457(v),460(v),447(v),121(v) 126(v),132(v),504(r),439(r) 335(r) 87. LP ( 1) O 6 1.97314 -0.76145 119(v),451(v),455(v),499(r) 413(r) 88. LP ( 2) O 6 1.84496 -0.33231 455(v),451(v),120(v),122(v) 123(v),452(r),124(v),458(r) 504(r) 89. LP ( 1) O 7 1.95619 -0.64347 447(v),102(v),449(v),451(v) 110(v),105(v),453(v),465(r) 113(v),470(r) 90. LP ( 2) O 7 1.79643 -0.39894 450(v),454(v),451(v),103(v) 108(v),114(v),470(r),469(r) 327(r) 91. LP ( 1) O 8 1.97294 -0.76789 101(v),447(v),448(v),475(r) 473(r),285(r),293(r) 92. LP ( 2) O 8 1.84828 -0.33737 448(v),447(v),102(v),104(v) 105(v),458(r),452(r),106(v) 473(r),475(r) 101. RY*( 1) C 1 0.02048 0.66848 102. RY*( 2) C 1 0.01226 1.34230 103. RY*( 3) C 1 0.00692 1.57746 104. RY*( 4) C 1 0.00420 1.22632 105. RY*( 5) C 1 0.00356 1.10945 106. RY*( 6) C 1 0.00273 1.38837 107. RY*( 7) C 1 0.00098 1.49700 108. RY*( 8) C 1 0.00039 1.48730 109. RY*( 9) C 1 0.00004 1.88838 110. RY*( 1) C 2 0.00443 0.85637 111. RY*( 2) C 2 0.00313 0.96839 112. RY*( 3) C 2 0.00204 1.37796 113. RY*( 4) C 2 0.00169 1.29469 114. RY*( 5) C 2 0.00123 1.71203 115. RY*( 6) C 2 0.00086 1.69030 116. RY*( 7) C 2 0.00057 1.71846 117. RY*( 8) C 2 0.00024 1.73162 118. RY*( 9) C 2 0.00018 1.87122 119. RY*( 1) C 3 0.02105 0.66095 120. RY*( 2) C 3 0.01239 1.35575 121. RY*( 3) C 3 0.00663 1.57453 122. RY*( 4) C 3 0.00429 1.13507 123. RY*( 5) C 3 0.00356 1.16236 124. RY*( 6) C 3 0.00283 1.29828 125. RY*( 7) C 3 0.00114 1.61042 126. RY*( 8) C 3 0.00047 1.52803 127. RY*( 9) C 3 0.00007 1.92825 128. RY*( 1) C 4 0.00444 0.88744 129. RY*( 2) C 4 0.00285 0.93073 130. RY*( 3) C 4 0.00199 1.45952 131. RY*( 4) C 4 0.00175 1.16025 132. RY*( 5) C 4 0.00127 1.69274 133. RY*( 6) C 4 0.00083 1.70047 134. RY*( 7) C 4 0.00059 1.75332 135. RY*( 8) C 4 0.00022 1.68973 136. RY*( 9) C 4 0.00018 1.87387 137. RY*( 1) O 5 0.00272 1.40164 138. RY*( 2) O 5 0.00266 1.42070 139. RY*( 3) O 5 0.00116 2.06462 140. RY*( 4) O 5 0.00064 1.90052 141. RY*( 5) O 5 0.00015 2.83723 142. RY*( 6) O 5 0.00006 2.85881 143. RY*( 7) O 5 0.00004 3.02796 144. RY*( 8) O 5 0.00001 2.84317 145. RY*( 9) O 5 0.00002 2.80219 146. RY*( 1) O 6 0.00194 1.28947 147. RY*( 2) O 6 0.00066 1.23584 148. RY*( 3) O 6 0.00044 2.22230 149. RY*( 4) O 6 0.00016 1.20017 150. RY*( 5) O 6 0.00004 3.25722 151. RY*( 6) O 6 0.00000 2.90845 152. RY*( 7) O 6 0.00000 2.93905 153. RY*( 8) O 6 0.00001 3.03637 154. RY*( 9) O 6 0.00001 2.76849 155. RY*( 1) O 7 0.00273 1.33767 156. RY*( 2) O 7 0.00256 1.51616 157. RY*( 3) O 7 0.00115 2.00938 158. RY*( 4) O 7 0.00066 1.92987 159. RY*( 5) O 7 0.00016 2.83817 160. RY*( 6) O 7 0.00006 2.85162 161. RY*( 7) O 7 0.00004 3.01544 162. RY*( 8) O 7 0.00001 2.83274 163. RY*( 9) O 7 0.00002 2.82601 164. RY*( 1) O 8 0.00197 1.30204 165. RY*( 2) O 8 0.00069 1.23994 166. RY*( 3) O 8 0.00046 2.22840 167. RY*( 4) O 8 0.00015 1.20561 168. RY*( 5) O 8 0.00004 3.23243 169. RY*( 6) O 8 0.00001 2.90332 170. RY*( 7) O 8 0.00001 2.89559 171. RY*( 8) O 8 0.00001 2.92150 172. RY*( 9) O 8 0.00001 2.90952 173. RY*( 1) C 9 0.00432 0.79019 174. RY*( 2) C 9 0.00289 0.72677 175. RY*( 3) C 9 0.00063 0.85431 176. RY*( 4) C 9 0.00015 1.24786 177. RY*( 5) C 9 0.00012 1.84069 178. RY*( 6) C 9 0.00007 1.78508 179. RY*( 7) C 9 0.00002 1.92758 180. RY*( 8) C 9 0.00001 1.76700 181. RY*( 9) C 9 0.00001 1.82728 182. RY*( 1) H 10 0.00226 0.50064 183. RY*( 2) H 10 0.00021 1.81022 184. RY*( 3) H 10 0.00013 1.83369 185. RY*( 4) H 10 0.00004 2.18039 186. RY*( 1) H 11 0.00160 0.54263 187. RY*( 2) H 11 0.00023 1.79558 188. RY*( 3) H 11 0.00016 1.74207 189. RY*( 4) H 11 0.00004 2.22088 190. RY*( 1) H 12 0.00202 0.51799 191. RY*( 2) H 12 0.00020 1.79921 192. RY*( 3) H 12 0.00014 1.79855 193. RY*( 4) H 12 0.00005 2.22100 194. RY*( 1) C 13 0.00422 0.79819 195. RY*( 2) C 13 0.00289 0.73308 196. RY*( 3) C 13 0.00065 0.82763 197. RY*( 4) C 13 0.00016 1.32447 198. RY*( 5) C 13 0.00012 1.80245 199. RY*( 6) C 13 0.00007 1.79912 200. RY*( 7) C 13 0.00002 1.90122 201. RY*( 8) C 13 0.00001 1.85086 202. RY*( 9) C 13 0.00002 1.85294 203. RY*( 1) H 14 0.00218 0.51368 204. RY*( 2) H 14 0.00021 1.81928 205. RY*( 3) H 14 0.00013 1.84229 206. RY*( 4) H 14 0.00004 2.18306 207. RY*( 1) H 15 0.00160 0.55105 208. RY*( 2) H 15 0.00023 1.80648 209. RY*( 3) H 15 0.00016 1.75243 210. RY*( 4) H 15 0.00004 2.23033 211. RY*( 1) H 16 0.00238 0.58947 212. RY*( 2) H 16 0.00018 1.82155 213. RY*( 3) H 16 0.00016 1.81101 214. RY*( 4) H 16 0.00004 2.24516 215. RY*( 1) H 17 0.00531 0.56404 216. RY*( 2) H 17 0.00022 1.92228 217. RY*( 3) H 17 0.00011 2.05803 218. RY*( 4) H 17 0.00004 2.14064 219. RY*( 1) H 18 0.00448 0.56267 220. RY*( 2) H 18 0.00020 1.89643 221. RY*( 3) H 18 0.00008 2.08459 222. RY*( 4) H 18 0.00004 2.19551 447. BD*( 1) C 1 - C 4 0.08144 0.45833 448. BD*( 1) C 1 - O 7 0.09580 0.45825 449. BD*( 1) C 1 - O 8 0.01812 0.70226 450. BD*( 2) C 1 - O 8 0.20802 0.08025 103(g),458(v),165(g),460(v) 108(g),470(r) 451. BD*( 1) C 2 - C 3 0.08139 0.46242 452. BD*( 1) C 2 - O 7 0.04556 0.32069 453. BD*( 1) C 2 - C 13 0.01048 0.49609 454. BD*( 1) C 2 - H 18 0.02610 0.56378 455. BD*( 1) C 3 - O 5 0.10000 0.45045 447(v),458(g),453(v),451(g) 120(g),452(v),142(g),459(v) 125(g),122(g),504(r) 456. BD*( 1) C 3 - O 6 0.01772 0.70968 457. BD*( 2) C 3 - O 6 0.20000 0.08762 489(r),121(g),147(g),452(v) 454(v),126(g) 458. BD*( 1) C 4 - O 5 0.04409 0.32484 459. BD*( 1) C 4 - C 9 0.01089 0.48850 460. BD*( 1) C 4 - H 17 0.02945 0.55676 461. BD*( 1) C 9 - H 10 0.00748 0.54916 462. BD*( 1) C 9 - H 11 0.00439 0.55503 463. BD*( 1) C 9 - H 12 0.00605 0.55690 464. BD*( 1) C 13 - H 14 0.00751 0.55560 465. BD*( 1) C 13 - H 15 0.00441 0.56399 466. BD*( 1) C 13 - H 16 0.00771 0.58068 ------------------------------- Total Lewis 74.80421 ( 98.4188%) Valence non-Lewis 1.00661 ( 1.3244%) Rydberg non-Lewis 0.19523 ( 0.2569%) ------------------------------- Total unit 1 76.00606 (100.0000%) Charge unit 1 -0.00606 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98727 -0.72933 326(v),479(v),469(g),251(v) 471(g),477(v),241(r),318(v) 219(r) 22. BD ( 1) C 19 - O 35 1.99275 -0.99320 472(v),242(v),241(v),476(v) 245(v) 23. BD ( 1) C 19 - O 36 1.99464 -1.18047 477(v),223(g),467(g),471(v) 110(r) 24. BD ( 2) C 19 - O 36 1.98947 -0.45130 471(v),473(v),470(g),466(r) 451(r),452(r),454(r) 25. BD ( 1) C 20 - C 22 1.97548 -0.67488 470(v),484(v),469(v),227(v) 473(g),472(g),478(g),268(v) 467(g) 26. BD ( 1) C 20 - H 25 1.97509 -0.57110 468(v),478(v),469(v),223(v) 480(v) 27. BD ( 1) C 20 - H 29 1.96341 -0.57330 470(v),469(v),480(v),478(v) 250(v),479(v) 28. BD ( 1) C 21 - C 23 1.98713 -0.70273 484(v),268(v),317(v),481(g) 468(v),476(g),483(g),101(r) 29. BD ( 1) C 21 - H 27 1.98544 -0.59878 483(v),259(v),477(g),472(r) 101(r) 30. BD ( 1) C 21 - H 30 1.98212 -0.59284 468(v),481(v) 31. BD ( 1) C 21 - O 35 1.98839 -0.89746 469(v),482(v),228(v),224(v) 226(v) 32. BD ( 1) C 22 - C 24 1.98490 -0.68347 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 1.98142 -0.57136 485(v),467(v),473(v) 34. BD ( 1) C 22 - H 31 1.97897 -0.56839 481(v),473(v),467(v),232(v) 472(v),269(v) 35. BD ( 1) C 23 - C 24 1.98231 -0.68271 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 1.97292 -0.57253 477(v),485(v) 37. BD ( 1) C 23 - H 32 1.97953 -0.57172 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97730 -0.56859 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97687 -0.56649 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99927 -10.30320 477(v),233(v),468(g) 70. CR ( 1) C 20 1.99917 -10.17227 224(v),223(v),293(v),469(v) 71. CR ( 1) C 21 1.99915 -10.23329 477(g),468(v),261(v),285(v) 72. CR ( 1) C 22 1.99929 -10.17580 270(v),235(v) 73. CR ( 1) C 23 1.99926 -10.17094 244(v),270(v) 74. CR ( 1) C 24 1.99927 -10.16902 262(v),252(v) 75. CR ( 1) O 35 1.99972 -19.08958 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99975 -18.97454 223(v),467(v) 93. LP ( 1) O 35 1.95946 -0.61459 467(v),224(v),469(v),475(v) 476(v),242(v),474(v),226(v) 94. LP ( 2) O 35 1.80329 -0.37681 470(v),474(v),475(v),225(v) 243(v),482(r),230(v),450(r) 95. LP ( 1) O 36 1.97033 -0.74178 223(v),467(v),468(v),466(r) 211(r),451(r),219(r) 96. LP ( 2) O 36 1.85169 -0.31547 468(v),467(v),224(v),226(v) 477(r),466(r),454(r) 223. RY*( 1) C 19 0.02157 0.67108 224. RY*( 2) C 19 0.01288 1.29486 225. RY*( 3) C 19 0.00643 1.54893 226. RY*( 4) C 19 0.00369 1.46992 227. RY*( 5) C 19 0.00364 0.93325 228. RY*( 6) C 19 0.00253 1.54554 229. RY*( 7) C 19 0.00118 1.49454 230. RY*( 8) C 19 0.00055 1.49407 231. RY*( 9) C 19 0.00008 1.98767 232. RY*( 1) C 20 0.00330 0.98136 233. RY*( 2) C 20 0.00261 0.86006 234. RY*( 3) C 20 0.00122 0.92401 235. RY*( 4) C 20 0.00065 1.41804 236. RY*( 5) C 20 0.00032 1.72400 237. RY*( 6) C 20 0.00012 1.91012 238. RY*( 7) C 20 0.00007 1.88329 239. RY*( 8) C 20 0.00004 2.01752 240. RY*( 9) C 20 0.00004 1.62521 241. RY*( 1) C 21 0.00401 1.13760 242. RY*( 2) C 21 0.00368 0.80210 243. RY*( 3) C 21 0.00186 1.57618 244. RY*( 4) C 21 0.00145 0.86657 245. RY*( 5) C 21 0.00099 1.64593 246. RY*( 6) C 21 0.00036 1.79173 247. RY*( 7) C 21 0.00025 1.82128 248. RY*( 8) C 21 0.00006 1.48139 249. RY*( 9) C 21 0.00002 1.87876 250. RY*( 1) C 22 0.00500 0.98859 251. RY*( 2) C 22 0.00236 0.86573 252. RY*( 3) C 22 0.00113 0.98566 253. RY*( 4) C 22 0.00066 1.51295 254. RY*( 5) C 22 0.00041 1.64137 255. RY*( 6) C 22 0.00014 1.74919 256. RY*( 7) C 22 0.00002 1.88427 257. RY*( 8) C 22 0.00003 1.71751 258. RY*( 9) C 22 0.00001 1.79364 259. RY*( 1) C 23 0.00439 0.98531 260. RY*( 2) C 23 0.00206 0.83967 261. RY*( 3) C 23 0.00118 1.07694 262. RY*( 4) C 23 0.00087 1.28698 263. RY*( 5) C 23 0.00029 1.64521 264. RY*( 6) C 23 0.00012 1.86968 265. RY*( 7) C 23 0.00008 1.74265 266. RY*( 8) C 23 0.00001 1.76068 267. RY*( 9) C 23 0.00002 1.89050 268. RY*( 1) C 24 0.00442 1.05821 269. RY*( 2) C 24 0.00177 1.09410 270. RY*( 3) C 24 0.00100 0.87615 271. RY*( 4) C 24 0.00057 1.49844 272. RY*( 5) C 24 0.00031 1.54149 273. RY*( 6) C 24 0.00017 1.80307 274. RY*( 7) C 24 0.00005 1.90724 275. RY*( 8) C 24 0.00002 1.63783 276. RY*( 9) C 24 0.00002 1.80279 277. RY*( 1) H 25 0.00238 0.50468 278. RY*( 2) H 25 0.00018 1.82777 279. RY*( 3) H 25 0.00012 1.86112 280. RY*( 4) H 25 0.00003 2.24548 281. RY*( 1) H 26 0.00226 0.50714 282. RY*( 2) H 26 0.00017 1.87989 283. RY*( 3) H 26 0.00015 1.79006 284. RY*( 4) H 26 0.00004 2.24066 285. RY*( 1) H 27 0.00327 0.57904 286. RY*( 2) H 27 0.00022 1.84879 287. RY*( 3) H 27 0.00017 1.95808 288. RY*( 4) H 27 0.00003 2.14389 289. RY*( 1) H 28 0.00219 0.50831 290. RY*( 2) H 28 0.00019 1.89194 291. RY*( 3) H 28 0.00015 1.77766 292. RY*( 4) H 28 0.00004 2.22815 293. RY*( 1) H 29 0.00353 0.58775 294. RY*( 2) H 29 0.00020 1.91651 295. RY*( 3) H 29 0.00019 1.83815 296. RY*( 4) H 29 0.00005 2.25918 297. RY*( 1) H 30 0.00149 0.46065 298. RY*( 2) H 30 0.00020 1.86608 299. RY*( 3) H 30 0.00011 1.86033 300. RY*( 4) H 30 0.00003 2.15934 301. RY*( 1) H 31 0.00193 0.50833 302. RY*( 2) H 31 0.00020 1.85267 303. RY*( 3) H 31 0.00014 1.80395 304. RY*( 4) H 31 0.00004 2.23928 305. RY*( 1) H 32 0.00251 0.49380 306. RY*( 2) H 32 0.00019 1.87687 307. RY*( 3) H 32 0.00012 1.78921 308. RY*( 4) H 32 0.00004 2.23972 309. RY*( 1) H 33 0.00189 0.49302 310. RY*( 2) H 33 0.00019 1.84562 311. RY*( 3) H 33 0.00013 1.81197 312. RY*( 4) H 33 0.00004 2.24845 313. RY*( 1) H 34 0.00238 0.54443 314. RY*( 2) H 34 0.00019 1.84869 315. RY*( 3) H 34 0.00012 1.78668 316. RY*( 4) H 34 0.00004 2.26498 317. RY*( 1) O 35 0.00229 1.43967 318. RY*( 2) O 35 0.00201 1.36584 319. RY*( 3) O 35 0.00135 2.07649 320. RY*( 4) O 35 0.00033 2.31472 321. RY*( 5) O 35 0.00016 2.84367 322. RY*( 6) O 35 0.00009 2.43543 323. RY*( 7) O 35 0.00002 2.94976 324. RY*( 8) O 35 0.00001 2.88439 325. RY*( 9) O 35 0.00001 2.85862 326. RY*( 1) O 36 0.00213 1.29573 327. RY*( 2) O 36 0.00077 1.29407 328. RY*( 3) O 36 0.00036 2.21756 329. RY*( 4) O 36 0.00018 1.20119 330. RY*( 5) O 36 0.00004 3.27564 331. RY*( 6) O 36 0.00001 2.93396 332. RY*( 7) O 36 0.00001 2.83752 333. RY*( 8) O 36 0.00001 2.96223 334. RY*( 9) O 36 0.00000 2.97603 467. BD*( 1) C 19 - C 20 0.06312 0.48558 468. BD*( 1) C 19 - O 35 0.10660 0.44975 477(g),471(v),467(g),224(g) 322(g),229(g),472(v),319(g) 475(v),226(g),448(r) 469. BD*( 1) C 19 - O 36 0.01993 0.71825 470. BD*( 2) C 19 - O 36 0.20338 0.10241 225(g),327(g),471(v),473(v) 230(g),227(g),450(r) 471. BD*( 1) C 20 - C 22 0.01656 0.45773 472. BD*( 1) C 20 - H 25 0.00916 0.57585 473. BD*( 1) C 20 - H 29 0.01378 0.56231 474. BD*( 1) C 21 - C 23 0.02313 0.47942 475. BD*( 1) C 21 - H 27 0.02179 0.55854 476. BD*( 1) C 21 - H 30 0.01234 0.57312 477. BD*( 1) C 21 - O 35 0.03022 0.35172 478. BD*( 1) C 22 - C 24 0.01529 0.47842 479. BD*( 1) C 22 - H 26 0.01374 0.55411 480. BD*( 1) C 22 - H 31 0.01066 0.56406 481. BD*( 1) C 23 - C 24 0.01693 0.47840 482. BD*( 1) C 23 - H 28 0.01315 0.54625 483. BD*( 1) C 23 - H 32 0.01322 0.55903 484. BD*( 1) C 24 - H 33 0.01116 0.56453 485. BD*( 1) C 24 - H 34 0.01583 0.55597 ------------------------------- Total Lewis 61.23507 ( 98.7614%) Valence non-Lewis 0.62997 ( 1.0160%) Rydberg non-Lewis 0.13802 ( 0.2226%) ------------------------------- Total unit 2 62.00305 (100.0000%) Charge unit 2 -0.00305 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98663 -0.74475 438(v),498(v),488(g),363(v) 490(g),353(r),496(v),429(v) 215(r),128(r) 41. BD ( 1) C 37 - O 53 1.99292 -1.01327 354(v),491(v),495(v),357(v) 42. BD ( 1) C 37 - O 54 1.99439 -1.19106 496(v),335(g),486(g),219(r) 122(r) 43. BD ( 2) C 37 - O 54 1.98812 -0.46719 490(v),492(v),457(r),489(g) 460(r),455(r),458(r),139(r) 215(r) 44. BD ( 1) C 38 - C 40 1.97241 -0.67994 489(v),503(v),488(v),491(g) 492(g),339(v),380(v),486(g) 497(g) 45. BD ( 1) C 38 - H 43 1.97524 -0.58360 487(v),497(v),335(v),488(v) 499(v),490(g) 46. BD ( 1) C 38 - H 47 1.96609 -0.59113 489(v),488(v),499(v),362(v) 339(v),497(v) 47. BD ( 1) C 39 - C 41 1.98762 -0.71239 503(v),380(v),500(g),429(v) 487(v),495(g) 48. BD ( 1) C 39 - H 45 1.98621 -0.61565 502(v),371(v),496(g) 49. BD ( 1) C 39 - H 48 1.98290 -0.60799 487(v),500(v) 50. BD ( 1) C 39 - O 53 1.98846 -0.91301 488(v),501(v),340(v),336(v) 335(v) 51. BD ( 1) C 40 - C 42 1.98462 -0.68313 502(v),491(v),345(v),371(v) 500(g),503(g),499(g),490(g) 498(g) 52. BD ( 1) C 40 - H 44 1.98095 -0.57425 504(v),486(v),492(v) 53. BD ( 1) C 40 - H 49 1.97723 -0.56537 500(v),492(v),344(v),381(v) 491(v),486(v),497(g) 54. BD ( 1) C 41 - C 42 1.98241 -0.68639 495(v),499(v),362(v),353(v) 496(v),493(g),497(g),501(g) 503(g),502(g) 55. BD ( 1) C 41 - H 46 1.97341 -0.57970 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97932 -0.57787 497(v),494(v),381(v) 57. BD ( 1) C 42 - H 51 1.97541 -0.56544 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97600 -0.56332 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99926 -10.31860 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99918 -10.18604 336(v),335(v),488(v),365(v) 79. CR ( 1) C 39 1.99917 -10.25004 496(g),487(v),373(v) 80. CR ( 1) C 40 1.99928 -10.17699 382(v),347(v) 81. CR ( 1) C 41 1.99926 -10.17839 356(v),382(v) 82. CR ( 1) C 42 1.99926 -10.16725 364(v),374(v),425(v),363(v) 83. CR ( 1) O 53 1.99972 -19.10534 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99974 -18.99613 335(v),486(v) 97. LP ( 1) O 53 1.95867 -0.62887 486(v),488(v),336(v),494(v) 495(v),354(v),493(v),338(v) 353(v) 98. LP ( 2) O 53 1.79890 -0.39128 489(v),493(v),494(v),337(v) 355(v),342(v),501(r) 99. LP ( 1) O 54 1.96711 -0.75964 335(v),486(v),460(r),487(v) 336(v),454(r),457(r),215(r) 219(r),458(r),122(r),459(r) 100. LP ( 2) O 54 1.85592 -0.33405 487(v),486(v),336(v),338(v) 460(r),496(r),454(r),457(r) 335. RY*( 1) C 37 0.02032 0.65985 336. RY*( 2) C 37 0.01258 1.27129 337. RY*( 3) C 37 0.00660 1.54169 338. RY*( 4) C 37 0.00366 1.51225 339. RY*( 5) C 37 0.00315 0.98987 340. RY*( 6) C 37 0.00249 1.54453 341. RY*( 7) C 37 0.00107 1.45089 342. RY*( 8) C 37 0.00034 1.35798 343. RY*( 9) C 37 0.00005 1.90215 344. RY*( 1) C 38 0.00335 1.03379 345. RY*( 2) C 38 0.00229 0.82608 346. RY*( 3) C 38 0.00098 1.31390 347. RY*( 4) C 38 0.00048 1.26245 348. RY*( 5) C 38 0.00031 1.51540 349. RY*( 6) C 38 0.00012 1.86859 350. RY*( 7) C 38 0.00009 1.82752 351. RY*( 8) C 38 0.00004 1.97015 352. RY*( 9) C 38 0.00003 1.57791 353. RY*( 1) C 39 0.00395 1.12498 354. RY*( 2) C 39 0.00351 0.79576 355. RY*( 3) C 39 0.00191 1.56373 356. RY*( 4) C 39 0.00113 0.95179 357. RY*( 5) C 39 0.00101 1.65467 358. RY*( 6) C 39 0.00026 1.63633 359. RY*( 7) C 39 0.00025 1.75740 360. RY*( 8) C 39 0.00003 1.48671 361. RY*( 9) C 39 0.00003 1.79701 362. RY*( 1) C 40 0.00513 0.98069 363. RY*( 2) C 40 0.00250 0.85023 364. RY*( 3) C 40 0.00109 0.98237 365. RY*( 4) C 40 0.00071 1.51974 366. RY*( 5) C 40 0.00040 1.63961 367. RY*( 6) C 40 0.00014 1.74867 368. RY*( 7) C 40 0.00005 1.91141 369. RY*( 8) C 40 0.00002 1.73578 370. RY*( 9) C 40 0.00002 1.77801 371. RY*( 1) C 41 0.00449 0.97006 372. RY*( 2) C 41 0.00194 0.84723 373. RY*( 3) C 41 0.00117 0.99153 374. RY*( 4) C 41 0.00085 1.37709 375. RY*( 5) C 41 0.00033 1.65043 376. RY*( 6) C 41 0.00011 1.79064 377. RY*( 7) C 41 0.00008 1.75858 378. RY*( 8) C 41 0.00001 1.75484 379. RY*( 9) C 41 0.00002 1.89253 380. RY*( 1) C 42 0.00455 1.03220 381. RY*( 2) C 42 0.00192 1.04400 382. RY*( 3) C 42 0.00133 0.77625 383. RY*( 4) C 42 0.00054 1.44708 384. RY*( 5) C 42 0.00038 1.70321 385. RY*( 6) C 42 0.00017 1.82013 386. RY*( 7) C 42 0.00006 1.89406 387. RY*( 8) C 42 0.00004 1.80450 388. RY*( 9) C 42 0.00002 1.75067 389. RY*( 1) H 43 0.00239 0.48572 390. RY*( 2) H 43 0.00019 1.82293 391. RY*( 3) H 43 0.00011 1.84419 392. RY*( 4) H 43 0.00004 2.23405 393. RY*( 1) H 44 0.00229 0.49899 394. RY*( 2) H 44 0.00017 1.88000 395. RY*( 3) H 44 0.00015 1.79758 396. RY*( 4) H 44 0.00004 2.23095 397. RY*( 1) H 45 0.00261 0.51680 398. RY*( 2) H 45 0.00022 1.84415 399. RY*( 3) H 45 0.00015 1.83003 400. RY*( 4) H 45 0.00002 2.14913 401. RY*( 1) H 46 0.00226 0.49627 402. RY*( 2) H 46 0.00018 1.87671 403. RY*( 3) H 46 0.00015 1.78113 404. RY*( 4) H 46 0.00004 2.22207 405. RY*( 1) H 47 0.00168 0.54023 406. RY*( 2) H 47 0.00022 1.86091 407. RY*( 3) H 47 0.00018 1.80579 408. RY*( 4) H 47 0.00004 2.21630 409. RY*( 1) H 48 0.00143 0.44512 410. RY*( 2) H 48 0.00020 1.84344 411. RY*( 3) H 48 0.00010 1.80480 412. RY*( 4) H 48 0.00003 2.14397 413. RY*( 1) H 49 0.00255 0.54596 414. RY*( 2) H 49 0.00018 1.88465 415. RY*( 3) H 49 0.00012 1.80817 416. RY*( 4) H 49 0.00004 2.27092 417. RY*( 1) H 50 0.00237 0.49480 418. RY*( 2) H 50 0.00020 1.86298 419. RY*( 3) H 50 0.00012 1.78418 420. RY*( 4) H 50 0.00004 2.23592 421. RY*( 1) H 51 0.00181 0.49794 422. RY*( 2) H 51 0.00020 1.86492 423. RY*( 3) H 51 0.00014 1.81879 424. RY*( 4) H 51 0.00004 2.25043 425. RY*( 1) H 52 0.00509 0.62795 426. RY*( 2) H 52 0.00019 1.88113 427. RY*( 3) H 52 0.00011 1.81365 428. RY*( 4) H 52 0.00006 2.31035 429. RY*( 1) O 53 0.00218 1.41755 430. RY*( 2) O 53 0.00204 1.32536 431. RY*( 3) O 53 0.00130 2.06767 432. RY*( 4) O 53 0.00036 2.23198 433. RY*( 5) O 53 0.00016 2.85302 434. RY*( 6) O 53 0.00009 2.46046 435. RY*( 7) O 53 0.00003 3.03242 436. RY*( 8) O 53 0.00001 2.83986 437. RY*( 9) O 53 0.00001 2.77903 438. RY*( 1) O 54 0.00225 1.31784 439. RY*( 2) O 54 0.00078 1.30952 440. RY*( 3) O 54 0.00036 2.17792 441. RY*( 4) O 54 0.00026 1.24230 442. RY*( 5) O 54 0.00005 3.32604 443. RY*( 6) O 54 0.00001 2.97440 444. RY*( 7) O 54 0.00001 2.82311 445. RY*( 8) O 54 0.00001 3.04935 446. RY*( 9) O 54 0.00001 2.75793 486. BD*( 1) C 37 - C 38 0.06120 0.47487 487. BD*( 1) C 37 - O 53 0.10203 0.44242 496(g),490(v),486(g),336(g) 491(v),434(g),341(g),494(v) 431(g),338(g) 488. BD*( 1) C 37 - O 54 0.02050 0.69905 489. BD*( 2) C 37 - O 54 0.20788 0.08485 457(r),337(g),490(v),439(g) 342(g),492(v) 490. BD*( 1) C 38 - C 40 0.01622 0.44892 491. BD*( 1) C 38 - H 43 0.00937 0.56799 492. BD*( 1) C 38 - H 47 0.01275 0.53211 493. BD*( 1) C 39 - C 41 0.02319 0.46441 494. BD*( 1) C 39 - H 45 0.02106 0.53128 495. BD*( 1) C 39 - H 48 0.01234 0.56181 496. BD*( 1) C 39 - O 53 0.03041 0.33612 497. BD*( 1) C 40 - C 42 0.01542 0.47878 498. BD*( 1) C 40 - H 44 0.01389 0.55102 499. BD*( 1) C 40 - H 49 0.01130 0.57793 500. BD*( 1) C 41 - C 42 0.01680 0.47690 501. BD*( 1) C 41 - H 46 0.01330 0.53969 502. BD*( 1) C 41 - H 50 0.01288 0.55287 503. BD*( 1) C 42 - H 51 0.01081 0.56650 504. BD*( 1) C 42 - H 52 0.01759 0.57632 ------------------------------- Total Lewis 61.22583 ( 98.7659%) Valence non-Lewis 0.62895 ( 1.0146%) Rydberg non-Lewis 0.13610 ( 0.2196%) ------------------------------- Total unit 3 61.99089 (100.0000%) Charge unit 3 0.00911 Leave Link 607 at Wed Oct 23 20:00:41 2024, MaxMem= 104857600 cpu: 42.6 elap: 2.7 (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 92 450 455 457 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 92 450 455 457 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 1.98303 1.98470 0.00167 2. BD ( 1) C 1 O 7 1.99206 1.99233 0.00027 3. BD ( 1) C 1 O 8 1.99414 1.99454 0.00040 4. BD ( 2) C 1 O 8 1.98888 1.98996 0.00108 5. BD ( 1) C 2 C 3 1.98320 1.98515 0.00195 6. BD ( 1) C 2 O 7 1.98025 1.98042 0.00017 7. BD ( 1) C 2 C 13 1.97902 1.97916 0.00014 8. BD ( 1) C 2 H 18 1.95980 1.96039 0.00058 9. BD ( 1) C 3 O 5 1.99191 1.99212 0.00021 10. BD ( 1) C 3 O 6 1.99430 1.99464 0.00035 11. BD ( 2) C 3 O 6 1.98937 1.99011 0.00073 12. BD ( 1) C 4 O 5 1.98029 1.98046 0.00016 13. BD ( 1) C 4 C 9 1.97941 1.97950 0.00009 14. BD ( 1) C 4 H 17 1.95951 1.96057 0.00107 15. BD ( 1) C 9 H 10 1.98743 1.98733 -0.00011 16. BD ( 1) C 9 H 11 1.97925 1.97922 -0.00002 17. BD ( 1) C 9 H 12 1.98510 1.98513 0.00003 18. BD ( 1) C 13 H 14 1.98708 1.98706 -0.00002 19. BD ( 1) C 13 H 15 1.97811 1.97811 0.00000 20. BD ( 1) C 13 H 16 1.98416 1.98428 0.00012 21. BD ( 1) C 19 C 20 1.98727 1.98794 0.00067 22. BD ( 1) C 19 O 35 1.99275 1.99301 0.00027 23. BD ( 1) C 19 O 36 1.99464 1.99503 0.00039 24. BD ( 2) C 19 O 36 1.98947 1.99108 0.00161 25. BD ( 1) C 20 C 22 1.97548 1.97550 0.00003 26. BD ( 1) C 20 H 25 1.97509 1.97510 0.00002 27. BD ( 1) C 20 H 29 1.96341 1.96374 0.00033 28. BD ( 1) C 21 C 23 1.98713 1.98748 0.00036 29. BD ( 1) C 21 H 27 1.98544 1.98588 0.00045 30. BD ( 1) C 21 H 30 1.98212 1.98226 0.00014 31. BD ( 1) C 21 O 35 1.98839 1.98850 0.00010 32. BD ( 1) C 22 C 24 1.98490 1.98492 0.00002 33. BD ( 1) C 22 H 26 1.98142 1.98141 -0.00001 34. BD ( 1) C 22 H 31 1.97897 1.97894 -0.00003 35. BD ( 1) C 23 C 24 1.98231 1.98231 0.00000 36. BD ( 1) C 23 H 28 1.97292 1.97293 0.00000 37. BD ( 1) C 23 H 32 1.97953 1.97952 -0.00001 38. BD ( 1) C 24 H 33 1.97730 1.97725 -0.00006 39. BD ( 1) C 24 H 34 1.97687 1.97687 0.00000 40. BD ( 1) C 37 C 38 1.98663 1.98789 0.00127 41. BD ( 1) C 37 O 53 1.99292 1.99324 0.00032 42. BD ( 1) C 37 O 54 1.99439 1.99493 0.00054 43. BD ( 2) C 37 O 54 1.98812 1.99116 0.00304 44. BD ( 1) C 38 C 40 1.97241 1.97283 0.00042 45. BD ( 1) C 38 H 43 1.97524 1.97526 0.00002 46. BD ( 1) C 38 H 47 1.96609 1.96625 0.00016 47. BD ( 1) C 39 C 41 1.98762 1.98764 0.00002 48. BD ( 1) C 39 H 45 1.98621 1.98632 0.00010 49. BD ( 1) C 39 H 48 1.98290 1.98293 0.00003 50. BD ( 1) C 39 O 53 1.98846 1.98851 0.00004 51. BD ( 1) C 40 C 42 1.98462 1.98471 0.00009 52. BD ( 1) C 40 H 44 1.98095 1.98116 0.00021 53. BD ( 1) C 40 H 49 1.97723 1.97735 0.00012 54. BD ( 1) C 41 C 42 1.98241 1.98245 0.00004 55. BD ( 1) C 41 H 46 1.97341 1.97334 -0.00007 56. BD ( 1) C 41 H 50 1.97932 1.97931 -0.00001 57. BD ( 1) C 42 H 51 1.97541 1.97540 -0.00000 58. BD ( 1) C 42 H 52 1.97600 1.97608 0.00009 59. CR ( 1) C 1 1.99924 1.99925 0.00001 60. CR ( 1) C 2 1.99897 1.99898 0.00001 61. CR ( 1) C 3 1.99924 1.99925 0.00001 62. CR ( 1) C 4 1.99897 1.99897 0.00001 63. CR ( 1) O 5 1.99971 1.99972 0.00000 64. CR ( 1) O 6 1.99976 1.99977 0.00000 65. CR ( 1) O 7 1.99971 1.99972 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 1.99933 1.99933 0.00000 69. CR ( 1) C 19 1.99927 1.99928 0.00001 70. CR ( 1) C 20 1.99917 1.99917 0.00000 71. CR ( 1) C 21 1.99915 1.99916 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 1.99975 1.99976 0.00001 77. CR ( 1) C 37 1.99926 1.99928 0.00001 78. CR ( 1) C 38 1.99918 1.99919 0.00000 79. CR ( 1) C 39 1.99917 1.99917 0.00000 80. CR ( 1) C 40 1.99928 1.99928 0.00000 81. CR ( 1) C 41 1.99926 1.99926 0.00000 82. CR ( 1) C 42 1.99926 1.99926 0.00000 83. CR ( 1) O 53 1.99972 1.99972 0.00000 84. CR ( 1) O 54 1.99974 1.99976 0.00002 85. LP ( 1) O 5 1.95595 1.95855 0.00260 86. LP ( 2) O 5 1.80595 1.80571 -0.00025 87. LP ( 1) O 6 1.97314 1.97599 0.00285 88. LP ( 2) O 6 1.84496 1.84645 0.00149 89. LP ( 1) O 7 1.95619 1.95876 0.00257 90. LP ( 2) O 7 1.79643 1.79781 0.00137 91. LP ( 1) O 8 1.97294 1.97687 0.00393 92. LP ( 2) O 8 1.84828 1.85064 0.00235 93. LP ( 1) O 35 1.95946 1.96017 0.00071 94. LP ( 2) O 35 1.80329 1.80499 0.00170 95. LP ( 1) O 36 1.97033 1.97441 0.00408 96. LP ( 2) O 36 1.85169 1.85324 0.00155 97. LP ( 1) O 53 1.95867 1.95941 0.00074 98. LP ( 2) O 53 1.79890 1.80005 0.00115 99. LP ( 1) O 54 1.96711 1.97599 0.00888 100. LP ( 2) O 54 1.85592 1.85975 0.00383 101. RY*( 1) C 1 0.02048 0.01915 -0.00132 102. RY*( 2) C 1 0.01226 0.01182 -0.00044 103. RY*( 3) C 1 0.00692 0.00691 -0.00001 104. RY*( 4) C 1 0.00420 0.00396 -0.00025 105. RY*( 5) C 1 0.00356 0.00343 -0.00013 106. RY*( 6) C 1 0.00273 0.00255 -0.00019 107. RY*( 7) C 1 0.00098 0.00088 -0.00010 108. RY*( 8) C 1 0.00039 0.00027 -0.00013 109. RY*( 9) C 1 0.00004 0.00004 -0.00000 110. RY*( 1) C 2 0.00443 0.00365 -0.00079 111. RY*( 2) C 2 0.00313 0.00281 -0.00031 112. RY*( 3) C 2 0.00204 0.00192 -0.00013 113. RY*( 4) C 2 0.00169 0.00156 -0.00013 114. RY*( 5) C 2 0.00123 0.00125 0.00003 115. RY*( 6) C 2 0.00086 0.00083 -0.00003 116. RY*( 7) C 2 0.00057 0.00056 -0.00000 117. RY*( 8) C 2 0.00024 0.00017 -0.00007 118. RY*( 9) C 2 0.00018 0.00017 -0.00001 119. RY*( 1) C 3 0.02105 0.02000 -0.00105 120. RY*( 2) C 3 0.01239 0.01208 -0.00031 121. RY*( 3) C 3 0.00663 0.00667 0.00004 122. RY*( 4) C 3 0.00429 0.00362 -0.00068 123. RY*( 5) C 3 0.00356 0.00344 -0.00011 124. RY*( 6) C 3 0.00283 0.00254 -0.00030 125. RY*( 7) C 3 0.00114 0.00088 -0.00026 126. RY*( 8) C 3 0.00047 0.00036 -0.00011 127. RY*( 9) C 3 0.00007 0.00004 -0.00003 128. RY*( 1) C 4 0.00444 0.00384 -0.00060 129. RY*( 2) C 4 0.00285 0.00270 -0.00016 130. RY*( 3) C 4 0.00199 0.00195 -0.00004 131. RY*( 4) C 4 0.00175 0.00155 -0.00020 132. RY*( 5) C 4 0.00127 0.00127 0.00000 133. RY*( 6) C 4 0.00083 0.00079 -0.00004 134. RY*( 7) C 4 0.00059 0.00057 -0.00002 135. RY*( 8) C 4 0.00022 0.00017 -0.00005 136. RY*( 9) C 4 0.00018 0.00017 -0.00001 137. RY*( 1) O 5 0.00272 0.00251 -0.00021 138. RY*( 2) O 5 0.00266 0.00258 -0.00008 139. RY*( 3) O 5 0.00116 0.00115 -0.00001 140. RY*( 4) O 5 0.00064 0.00064 -0.00001 141. RY*( 5) O 5 0.00015 0.00015 -0.00000 142. RY*( 6) O 5 0.00006 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 -0.00000 144. RY*( 8) O 5 0.00001 0.00001 -0.00000 145. RY*( 9) O 5 0.00002 0.00001 -0.00000 146. RY*( 1) O 6 0.00194 0.00188 -0.00006 147. RY*( 2) O 6 0.00066 0.00059 -0.00008 148. RY*( 3) O 6 0.00044 0.00042 -0.00002 149. RY*( 4) O 6 0.00016 0.00015 -0.00001 150. RY*( 5) O 6 0.00004 0.00004 -0.00000 151. RY*( 6) O 6 0.00000 0.00000 -0.00000 152. RY*( 7) O 6 0.00000 0.00000 -0.00000 153. RY*( 8) O 6 0.00001 0.00001 -0.00000 154. RY*( 9) O 6 0.00001 0.00001 -0.00000 155. RY*( 1) O 7 0.00273 0.00258 -0.00015 156. RY*( 2) O 7 0.00256 0.00246 -0.00010 157. RY*( 3) O 7 0.00115 0.00114 -0.00001 158. RY*( 4) O 7 0.00066 0.00066 -0.00000 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 0.00003 -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 0.00197 0.00190 -0.00007 165. RY*( 2) O 8 0.00069 0.00061 -0.00007 166. RY*( 3) O 8 0.00046 0.00045 -0.00001 167. RY*( 4) O 8 0.00015 0.00014 -0.00002 168. RY*( 5) O 8 0.00004 0.00004 -0.00000 169. RY*( 6) O 8 0.00001 0.00000 -0.00000 170. RY*( 7) O 8 0.00001 0.00000 -0.00000 171. RY*( 8) O 8 0.00001 0.00001 -0.00000 172. RY*( 9) O 8 0.00001 0.00000 -0.00000 173. RY*( 1) C 9 0.00432 0.00436 0.00004 174. RY*( 2) C 9 0.00289 0.00287 -0.00003 175. RY*( 3) C 9 0.00063 0.00062 -0.00002 176. RY*( 4) C 9 0.00015 0.00014 -0.00002 177. RY*( 5) C 9 0.00012 0.00012 -0.00000 178. RY*( 6) C 9 0.00007 0.00006 -0.00000 179. RY*( 7) C 9 0.00002 0.00002 -0.00000 180. RY*( 8) C 9 0.00001 0.00001 0.00000 181. RY*( 9) C 9 0.00001 0.00001 -0.00000 182. RY*( 1) H 10 0.00226 0.00223 -0.00003 183. RY*( 2) H 10 0.00021 0.00021 -0.00000 184. RY*( 3) H 10 0.00013 0.00013 -0.00000 185. RY*( 4) H 10 0.00004 0.00004 -0.00000 186. RY*( 1) H 11 0.00160 0.00157 -0.00003 187. RY*( 2) H 11 0.00023 0.00022 -0.00000 188. RY*( 3) H 11 0.00016 0.00016 -0.00000 189. RY*( 4) H 11 0.00004 0.00004 -0.00000 190. RY*( 1) H 12 0.00202 0.00150 -0.00052 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 0.00005 0.00004 -0.00001 194. RY*( 1) C 13 0.00422 0.00421 -0.00001 195. RY*( 2) C 13 0.00289 0.00284 -0.00004 196. RY*( 3) C 13 0.00065 0.00059 -0.00006 197. RY*( 4) C 13 0.00016 0.00013 -0.00003 198. RY*( 5) C 13 0.00012 0.00012 -0.00001 199. RY*( 6) C 13 0.00007 0.00006 -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 0.00218 0.00216 -0.00002 204. RY*( 2) H 14 0.00021 0.00021 -0.00000 205. RY*( 3) H 14 0.00013 0.00013 -0.00000 206. RY*( 4) H 14 0.00004 0.00004 -0.00000 207. RY*( 1) H 15 0.00160 0.00155 -0.00004 208. RY*( 2) H 15 0.00023 0.00023 -0.00000 209. RY*( 3) H 15 0.00016 0.00016 -0.00000 210. RY*( 4) H 15 0.00004 0.00004 -0.00000 211. RY*( 1) H 16 0.00238 0.00120 -0.00118 212. RY*( 2) H 16 0.00018 0.00018 -0.00000 213. RY*( 3) H 16 0.00016 0.00014 -0.00003 214. RY*( 4) H 16 0.00004 0.00003 -0.00001 215. RY*( 1) H 17 0.00531 0.00315 -0.00216 216. RY*( 2) H 17 0.00022 0.00016 -0.00006 217. RY*( 3) H 17 0.00011 0.00009 -0.00002 218. RY*( 4) H 17 0.00004 0.00003 -0.00000 219. RY*( 1) H 18 0.00448 0.00285 -0.00163 220. RY*( 2) H 18 0.00020 0.00016 -0.00004 221. RY*( 3) H 18 0.00008 0.00008 -0.00001 222. RY*( 4) H 18 0.00004 0.00003 -0.00001 223. RY*( 1) C 19 0.02157 0.02014 -0.00143 224. RY*( 2) C 19 0.01288 0.01266 -0.00023 225. RY*( 3) C 19 0.00643 0.00645 0.00002 226. RY*( 4) C 19 0.00369 0.00362 -0.00007 227. RY*( 5) C 19 0.00364 0.00292 -0.00071 228. RY*( 6) C 19 0.00253 0.00232 -0.00021 229. RY*( 7) C 19 0.00118 0.00104 -0.00015 230. RY*( 8) C 19 0.00055 0.00041 -0.00014 231. RY*( 9) C 19 0.00008 0.00006 -0.00002 232. RY*( 1) C 20 0.00330 0.00327 -0.00003 233. RY*( 2) C 20 0.00261 0.00252 -0.00008 234. RY*( 3) C 20 0.00122 0.00091 -0.00031 235. RY*( 4) C 20 0.00065 0.00057 -0.00008 236. RY*( 5) C 20 0.00032 0.00030 -0.00002 237. RY*( 6) C 20 0.00012 0.00012 -0.00001 238. RY*( 7) C 20 0.00007 0.00007 -0.00001 239. RY*( 8) C 20 0.00004 0.00004 -0.00000 240. RY*( 9) C 20 0.00004 0.00003 -0.00001 241. RY*( 1) C 21 0.00401 0.00399 -0.00002 242. RY*( 2) C 21 0.00368 0.00343 -0.00025 243. RY*( 3) C 21 0.00186 0.00187 0.00001 244. RY*( 4) C 21 0.00145 0.00111 -0.00033 245. RY*( 5) C 21 0.00099 0.00100 0.00000 246. RY*( 6) C 21 0.00036 0.00032 -0.00004 247. RY*( 7) C 21 0.00025 0.00025 0.00000 248. RY*( 8) C 21 0.00006 0.00004 -0.00001 249. RY*( 9) C 21 0.00002 0.00002 -0.00000 250. RY*( 1) C 22 0.00500 0.00501 0.00000 251. RY*( 2) C 22 0.00236 0.00236 -0.00001 252. RY*( 3) C 22 0.00113 0.00113 -0.00000 253. RY*( 4) C 22 0.00066 0.00066 -0.00000 254. RY*( 5) C 22 0.00041 0.00040 -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 0.00003 0.00003 -0.00000 258. RY*( 9) C 22 0.00001 0.00001 -0.00000 259. RY*( 1) C 23 0.00439 0.00440 0.00001 260. RY*( 2) C 23 0.00206 0.00205 -0.00001 261. RY*( 3) C 23 0.00118 0.00117 -0.00001 262. RY*( 4) C 23 0.00087 0.00087 -0.00000 263. RY*( 5) C 23 0.00029 0.00029 -0.00000 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 0.00001 0.00001 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 -0.00000 268. RY*( 1) C 24 0.00442 0.00443 0.00001 269. RY*( 2) C 24 0.00177 0.00177 0.00000 270. RY*( 3) C 24 0.00100 0.00100 -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 0.00238 0.00225 -0.00013 278. RY*( 2) H 25 0.00018 0.00018 -0.00000 279. RY*( 3) H 25 0.00012 0.00012 -0.00000 280. RY*( 4) H 25 0.00003 0.00003 -0.00000 281. RY*( 1) H 26 0.00226 0.00226 -0.00000 282. RY*( 2) H 26 0.00017 0.00017 -0.00000 283. RY*( 3) H 26 0.00015 0.00015 0.00000 284. RY*( 4) H 26 0.00004 0.00004 0.00000 285. RY*( 1) H 27 0.00327 0.00267 -0.00059 286. RY*( 2) H 27 0.00022 0.00020 -0.00002 287. RY*( 3) H 27 0.00017 0.00013 -0.00003 288. RY*( 4) H 27 0.00003 0.00002 -0.00000 289. RY*( 1) H 28 0.00219 0.00219 0.00000 290. RY*( 2) H 28 0.00019 0.00019 -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 0.00353 0.00156 -0.00197 294. RY*( 2) H 29 0.00020 0.00019 -0.00001 295. RY*( 3) H 29 0.00019 0.00018 -0.00001 296. RY*( 4) H 29 0.00005 0.00004 -0.00001 297. RY*( 1) H 30 0.00149 0.00146 -0.00003 298. RY*( 2) H 30 0.00020 0.00019 -0.00001 299. RY*( 3) H 30 0.00011 0.00010 -0.00000 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 -0.00000 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 0.00189 0.00187 -0.00001 310. RY*( 2) H 33 0.00019 0.00019 -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 0.00238 0.00237 -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 0.00229 0.00220 -0.00009 318. RY*( 2) O 35 0.00201 0.00200 -0.00001 319. RY*( 3) O 35 0.00135 0.00135 -0.00000 320. RY*( 4) O 35 0.00033 0.00033 -0.00001 321. RY*( 5) O 35 0.00016 0.00016 -0.00000 322. RY*( 6) O 35 0.00009 0.00009 -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 0.00001 0.00001 -0.00000 326. RY*( 1) O 36 0.00213 0.00208 -0.00004 327. RY*( 2) O 36 0.00077 0.00060 -0.00016 328. RY*( 3) O 36 0.00036 0.00034 -0.00001 329. RY*( 4) O 36 0.00018 0.00015 -0.00003 330. RY*( 5) O 36 0.00004 0.00004 -0.00000 331. RY*( 6) O 36 0.00001 0.00000 -0.00000 332. RY*( 7) O 36 0.00001 0.00001 -0.00000 333. RY*( 8) O 36 0.00001 0.00001 -0.00000 334. RY*( 9) O 36 0.00000 0.00000 -0.00000 335. RY*( 1) C 37 0.02032 0.01889 -0.00143 336. RY*( 2) C 37 0.01258 0.01222 -0.00036 337. RY*( 3) C 37 0.00660 0.00659 -0.00001 338. RY*( 4) C 37 0.00366 0.00360 -0.00006 339. RY*( 5) C 37 0.00315 0.00297 -0.00018 340. RY*( 6) C 37 0.00249 0.00247 -0.00003 341. RY*( 7) C 37 0.00107 0.00105 -0.00002 342. RY*( 8) C 37 0.00034 0.00027 -0.00007 343. RY*( 9) C 37 0.00005 0.00005 -0.00001 344. RY*( 1) C 38 0.00335 0.00326 -0.00009 345. RY*( 2) C 38 0.00229 0.00224 -0.00005 346. RY*( 3) C 38 0.00098 0.00094 -0.00004 347. RY*( 4) C 38 0.00048 0.00046 -0.00002 348. RY*( 5) C 38 0.00031 0.00029 -0.00002 349. RY*( 6) C 38 0.00012 0.00011 -0.00001 350. RY*( 7) C 38 0.00009 0.00008 -0.00001 351. RY*( 8) C 38 0.00004 0.00004 -0.00000 352. RY*( 9) C 38 0.00003 0.00002 -0.00000 353. RY*( 1) C 39 0.00395 0.00397 0.00002 354. RY*( 2) C 39 0.00351 0.00350 -0.00001 355. RY*( 3) C 39 0.00191 0.00192 0.00001 356. RY*( 4) C 39 0.00113 0.00113 0.00000 357. RY*( 5) C 39 0.00101 0.00102 0.00001 358. RY*( 6) C 39 0.00026 0.00026 0.00000 359. RY*( 7) C 39 0.00025 0.00025 0.00000 360. RY*( 8) C 39 0.00003 0.00003 -0.00000 361. RY*( 9) C 39 0.00003 0.00003 -0.00000 362. RY*( 1) C 40 0.00513 0.00491 -0.00022 363. RY*( 2) C 40 0.00250 0.00242 -0.00007 364. RY*( 3) C 40 0.00109 0.00108 -0.00001 365. RY*( 4) C 40 0.00071 0.00069 -0.00001 366. RY*( 5) C 40 0.00040 0.00038 -0.00001 367. RY*( 6) C 40 0.00014 0.00013 -0.00000 368. RY*( 7) C 40 0.00005 0.00003 -0.00002 369. RY*( 8) C 40 0.00002 0.00001 -0.00000 370. RY*( 9) C 40 0.00002 0.00002 -0.00001 371. RY*( 1) C 41 0.00449 0.00448 -0.00001 372. RY*( 2) C 41 0.00194 0.00192 -0.00001 373. RY*( 3) C 41 0.00117 0.00117 -0.00000 374. RY*( 4) C 41 0.00085 0.00085 -0.00000 375. RY*( 5) C 41 0.00033 0.00032 -0.00000 376. RY*( 6) C 41 0.00011 0.00011 -0.00000 377. RY*( 7) C 41 0.00008 0.00008 -0.00000 378. RY*( 8) C 41 0.00001 0.00001 0.00000 379. RY*( 9) C 41 0.00002 0.00002 -0.00000 380. RY*( 1) C 42 0.00455 0.00454 -0.00000 381. RY*( 2) C 42 0.00192 0.00175 -0.00018 382. RY*( 3) C 42 0.00133 0.00110 -0.00022 383. RY*( 4) C 42 0.00054 0.00051 -0.00004 384. RY*( 5) C 42 0.00038 0.00035 -0.00003 385. RY*( 6) C 42 0.00017 0.00016 -0.00001 386. RY*( 7) C 42 0.00006 0.00004 -0.00002 387. RY*( 8) C 42 0.00004 0.00003 -0.00001 388. RY*( 9) C 42 0.00002 0.00002 -0.00000 389. RY*( 1) H 43 0.00239 0.00225 -0.00014 390. RY*( 2) H 43 0.00019 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 0.00229 0.00228 -0.00002 394. RY*( 2) H 44 0.00017 0.00017 -0.00000 395. RY*( 3) H 44 0.00015 0.00015 -0.00000 396. RY*( 4) H 44 0.00004 0.00004 -0.00000 397. RY*( 1) H 45 0.00261 0.00261 -0.00000 398. RY*( 2) H 45 0.00022 0.00022 -0.00000 399. RY*( 3) H 45 0.00015 0.00015 -0.00000 400. RY*( 4) H 45 0.00002 0.00002 0.00000 401. RY*( 1) H 46 0.00226 0.00225 -0.00001 402. RY*( 2) H 46 0.00018 0.00018 -0.00000 403. RY*( 3) H 46 0.00015 0.00015 0.00000 404. RY*( 4) H 46 0.00004 0.00004 -0.00000 405. RY*( 1) H 47 0.00168 0.00167 -0.00001 406. RY*( 2) H 47 0.00022 0.00022 -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 0.00143 0.00143 0.00000 410. RY*( 2) H 48 0.00020 0.00020 0.00000 411. RY*( 3) H 48 0.00010 0.00010 0.00000 412. RY*( 4) H 48 0.00003 0.00003 -0.00000 413. RY*( 1) H 49 0.00255 0.00194 -0.00061 414. RY*( 2) H 49 0.00018 0.00016 -0.00002 415. RY*( 3) H 49 0.00012 0.00012 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 -0.00000 417. RY*( 1) H 50 0.00237 0.00234 -0.00003 418. RY*( 2) H 50 0.00020 0.00020 -0.00000 419. RY*( 3) H 50 0.00012 0.00012 -0.00000 420. RY*( 4) H 50 0.00004 0.00004 -0.00000 421. RY*( 1) H 51 0.00181 0.00180 -0.00001 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 0.00509 0.00286 -0.00222 426. RY*( 2) H 52 0.00019 0.00018 -0.00001 427. RY*( 3) H 52 0.00011 0.00010 -0.00001 428. RY*( 4) H 52 0.00006 0.00004 -0.00001 429. RY*( 1) O 53 0.00218 0.00220 0.00002 430. RY*( 2) O 53 0.00204 0.00200 -0.00003 431. RY*( 3) O 53 0.00130 0.00129 -0.00001 432. RY*( 4) O 53 0.00036 0.00036 0.00000 433. RY*( 5) O 53 0.00016 0.00016 0.00000 434. RY*( 6) O 53 0.00009 0.00008 -0.00000 435. RY*( 7) O 53 0.00003 0.00002 -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 0.00225 0.00212 -0.00013 439. RY*( 2) O 54 0.00078 0.00062 -0.00016 440. RY*( 3) O 54 0.00036 0.00034 -0.00002 441. RY*( 4) O 54 0.00026 0.00018 -0.00008 442. RY*( 5) O 54 0.00005 0.00004 -0.00000 443. RY*( 6) O 54 0.00001 0.00001 -0.00000 444. RY*( 7) O 54 0.00001 0.00000 -0.00000 445. RY*( 8) O 54 0.00001 0.00000 -0.00000 446. RY*( 9) O 54 0.00001 0.00001 -0.00000 447. BD*( 1) C 1 C 4 0.08144 0.08129 -0.00015 448. BD*( 1) C 1 O 7 0.09580 0.09591 0.00011 449. BD*( 1) C 1 O 8 0.01812 0.01793 -0.00019 450. BD*( 2) C 1 O 8 0.20802 0.20662 -0.00141 451. BD*( 1) C 2 C 3 0.08139 0.08104 -0.00035 452. BD*( 1) C 2 O 7 0.04556 0.04504 -0.00052 453. BD*( 1) C 2 C 13 0.01048 0.01037 -0.00011 454. BD*( 1) C 2 H 18 0.02610 0.02396 -0.00214 455. BD*( 1) C 3 O 5 0.10000 0.09952 -0.00048 456. BD*( 1) C 3 O 6 0.01772 0.01740 -0.00032 457. BD*( 2) C 3 O 6 0.20000 0.19757 -0.00243 458. BD*( 1) C 4 O 5 0.04409 0.04351 -0.00058 459. BD*( 1) C 4 C 9 0.01089 0.01076 -0.00013 460. BD*( 1) C 4 H 17 0.02945 0.02408 -0.00537 461. BD*( 1) C 9 H 10 0.00748 0.00746 -0.00002 462. BD*( 1) C 9 H 11 0.00439 0.00436 -0.00003 463. BD*( 1) C 9 H 12 0.00605 0.00575 -0.00030 464. BD*( 1) C 13 H 14 0.00751 0.00740 -0.00011 465. BD*( 1) C 13 H 15 0.00441 0.00431 -0.00009 466. BD*( 1) C 13 H 16 0.00771 0.00525 -0.00246 467. BD*( 1) C 19 C 20 0.06312 0.06324 0.00012 468. BD*( 1) C 19 O 35 0.10660 0.10667 0.00007 469. BD*( 1) C 19 O 36 0.01993 0.01946 -0.00047 470. BD*( 2) C 19 O 36 0.20338 0.20147 -0.00191 471. BD*( 1) C 20 C 22 0.01656 0.01617 -0.00039 472. BD*( 1) C 20 H 25 0.00916 0.00909 -0.00006 473. BD*( 1) C 20 H 29 0.01378 0.01096 -0.00282 474. BD*( 1) C 21 C 23 0.02313 0.02259 -0.00054 475. BD*( 1) C 21 H 27 0.02179 0.02000 -0.00179 476. BD*( 1) C 21 H 30 0.01234 0.01236 0.00002 477. BD*( 1) C 21 O 35 0.03022 0.03015 -0.00007 478. BD*( 1) C 22 C 24 0.01529 0.01530 0.00001 479. BD*( 1) C 22 H 26 0.01374 0.01372 -0.00003 480. BD*( 1) C 22 H 31 0.01066 0.01063 -0.00003 481. BD*( 1) C 23 C 24 0.01693 0.01693 -0.00000 482. BD*( 1) C 23 H 28 0.01315 0.01314 -0.00001 483. BD*( 1) C 23 H 32 0.01322 0.01318 -0.00004 484. BD*( 1) C 24 H 33 0.01116 0.01113 -0.00002 485. BD*( 1) C 24 H 34 0.01583 0.01583 -0.00000 486. BD*( 1) C 37 C 38 0.06120 0.06150 0.00029 487. BD*( 1) C 37 O 53 0.10203 0.10239 0.00036 488. BD*( 1) C 37 O 54 0.02050 0.02045 -0.00006 489. BD*( 2) C 37 O 54 0.20788 0.20673 -0.00115 490. BD*( 1) C 38 C 40 0.01622 0.01625 0.00002 491. BD*( 1) C 38 H 43 0.00937 0.00931 -0.00006 492. BD*( 1) C 38 H 47 0.01275 0.01269 -0.00006 493. BD*( 1) C 39 C 41 0.02319 0.02322 0.00003 494. BD*( 1) C 39 H 45 0.02106 0.02107 0.00001 495. BD*( 1) C 39 H 48 0.01234 0.01235 0.00001 496. BD*( 1) C 39 O 53 0.03041 0.03041 -0.00001 497. BD*( 1) C 40 C 42 0.01542 0.01541 -0.00001 498. BD*( 1) C 40 H 44 0.01389 0.01365 -0.00024 499. BD*( 1) C 40 H 49 0.01130 0.01018 -0.00112 500. BD*( 1) C 41 C 42 0.01680 0.01658 -0.00023 501. BD*( 1) C 41 H 46 0.01330 0.01326 -0.00003 502. BD*( 1) C 41 H 50 0.01288 0.01286 -0.00002 503. BD*( 1) C 42 H 51 0.01081 0.01078 -0.00002 504. BD*( 1) C 42 H 52 0.01759 0.01479 -0.00280 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 20:00:43 2024, MaxMem= 104857600 cpu: 21.9 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= -1304.27623092571 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=7.80D-04 MaxDP=2.56D-02 OVMax= 1.36D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.27623093 A.U. after 2 cycles NFock= 1 Conv=0.78D-03 -V/T= 2.0067 KE= 1.295600675063D+03 PE=-8.216793058245D+03 EE= 3.032761407041D+03 Leave Link 502 at Wed Oct 23 20:01:04 2024, MaxMem= 104857600 cpu: 344.1 elap: 21.6 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.276230926 Total SCF energy : -1304.310690282 ------------------- Energy change : 0.034459 a.u., 21.624 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 20:01:04 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 20:01:04 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. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 13 minutes 17.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.3 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:01:05 2024.