Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-62809.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 62810. 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-1-6_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. ----------------------------------------------- #p wb97xd/cc-pvdz geom=connectivity pop=NBORead ----------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 23 20:01:05 2024, MaxMem= 0 cpu: 0.6 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) --------- NMR C-1-6 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.94831 0.29638 -0.44695 C 1.86092 -1.83495 -0.71166 C 2.92539 -2.48107 0.17216 C 3.23055 -0.22331 0.95962 O 3.64906 -1.61373 0.91636 O 3.13 -3.66088 0.23089 O 2.36689 -0.5901 -1.27624 O 3.19609 1.41441 -0.81552 C 4.3137 0.55574 1.67647 H 5.25563 0.49773 1.12875 H 4.0189 1.60184 1.75459 H 4.45795 0.14596 2.67702 C 1.42656 -2.7155 -1.86394 H 2.2577 -2.87762 -2.55247 H 1.11011 -3.68366 -1.47497 H 0.59222 -2.25103 -2.38833 H 2.28458 -0.16143 1.51078 H 1.00135 -1.57474 -0.08339 C 0.06336 1.53674 0.25514 C -0.3903 1.7591 -1.17314 C 0.84225 3.8341 0.2431 C -1.52598 2.80809 -1.34606 C -0.44205 4.65979 0.11377 C -1.68413 3.80997 -0.19311 H -0.71823 0.79219 -1.54969 H -1.36735 3.34611 -2.28605 H 1.30517 3.63955 -0.72473 H -0.28239 5.40186 -0.67682 H 0.49507 2.04508 -1.74827 H 1.57939 4.34573 0.86074 H -2.46582 2.26194 -1.45334 H -0.61707 5.21752 1.03868 H -2.52346 4.477 -0.4122 H -1.9651 3.26321 0.71366 O 0.62078 2.57569 0.92161 O -0.01339 0.47475 0.83614 C -2.72388 -1.43204 -0.99782 C -3.13407 -2.75967 -0.38125 C -4.53443 -0.43365 0.28235 C -2.95407 -2.8398 1.16531 C -4.04072 -0.55402 1.72637 C -2.82865 -1.48549 1.87995 H -2.53144 -3.51871 -0.87725 H -3.78434 -3.41426 1.58863 H -5.17778 -1.27408 0.01088 H -4.88178 -0.90945 2.33332 H -4.17518 -2.95604 -0.65369 H -5.11066 0.47965 0.13654 H -2.04766 -3.4133 1.37342 H -3.77224 0.43571 2.10648 H -2.65556 -1.664 2.94519 H -1.93703 -0.96747 1.5148 O -3.45023 -0.33076 -0.66612 O -1.80688 -1.30536 -1.7689 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 54 NQM= 54 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 1 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 23 20:01:05 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 2.948307 0.296379 -0.446947 2 6 0 1.860916 -1.834947 -0.711658 3 6 0 2.925389 -2.481065 0.172160 4 6 0 3.230550 -0.223309 0.959617 5 8 0 3.649057 -1.613725 0.916356 6 8 0 3.129998 -3.660879 0.230894 7 8 0 2.366887 -0.590104 -1.276237 8 8 0 3.196090 1.414412 -0.815518 9 6 0 4.313697 0.555737 1.676471 10 1 0 5.255626 0.497728 1.128746 11 1 0 4.018900 1.601837 1.754587 12 1 0 4.457952 0.145957 2.677022 13 6 0 1.426562 -2.715503 -1.863941 14 1 0 2.257703 -2.877620 -2.552473 15 1 0 1.110114 -3.683658 -1.474970 16 1 0 0.592220 -2.251028 -2.388325 17 1 0 2.284581 -0.161434 1.510777 18 1 0 1.001346 -1.574742 -0.083386 19 6 0 0.063362 1.536742 0.255137 20 6 0 -0.390296 1.759097 -1.173142 21 6 0 0.842253 3.834103 0.243100 22 6 0 -1.525979 2.808094 -1.346060 23 6 0 -0.442052 4.659794 0.113774 24 6 0 -1.684126 3.809966 -0.193105 25 1 0 -0.718234 0.792187 -1.549685 26 1 0 -1.367351 3.346109 -2.286046 27 1 0 1.305171 3.639548 -0.724732 28 1 0 -0.282393 5.401858 -0.676822 29 1 0 0.495066 2.045080 -1.748271 30 1 0 1.579385 4.345731 0.860744 31 1 0 -2.465821 2.261938 -1.453342 32 1 0 -0.617072 5.217517 1.038680 33 1 0 -2.523455 4.476999 -0.412199 34 1 0 -1.965102 3.263210 0.713655 35 8 0 0.620776 2.575692 0.921614 36 8 0 -0.013393 0.474750 0.836135 37 6 0 -2.723878 -1.432039 -0.997818 38 6 0 -3.134067 -2.759668 -0.381254 39 6 0 -4.534434 -0.433652 0.282349 40 6 0 -2.954073 -2.839803 1.165311 41 6 0 -4.040719 -0.554020 1.726365 42 6 0 -2.828650 -1.485491 1.879952 43 1 0 -2.531438 -3.518707 -0.877248 44 1 0 -3.784343 -3.414255 1.588633 45 1 0 -5.177780 -1.274079 0.010881 46 1 0 -4.881775 -0.909451 2.333320 47 1 0 -4.175176 -2.956041 -0.653686 48 1 0 -5.110656 0.479648 0.136542 49 1 0 -2.047662 -3.413300 1.373421 50 1 0 -3.772237 0.435711 2.106483 51 1 0 -2.655559 -1.664000 2.945191 52 1 0 -1.937030 -0.967468 1.514803 53 8 0 -3.450227 -0.330760 -0.666115 54 8 0 -1.806881 -1.305357 -1.768897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2168996 0.1623379 0.1111942 Leave Link 202 at Wed Oct 23 20:01:05 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 2623.5439297147 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= -0.0460244660 Hartrees. Nuclear repulsion after empirical dispersion term = 2623.4979052486 Hartrees. Leave Link 301 at Wed Oct 23 20:01:05 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= 2.26D-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= 528 528 528 528 528 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 20:01:06 2024, MaxMem= 104857600 cpu: 17.0 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:01:06 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -1250.18172173996 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 23 20:01:11 2024, MaxMem= 104857600 cpu: 69.3 elap: 4.4 (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= -1303.95151160201 DIIS: error= 1.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1303.95151160201 IErMin= 1 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-01 BMatP= 6.42D-01 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.502 Goal= None Shift= 0.000 GapD= 0.502 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.06D-03 MaxDP=1.04D-01 OVMax= 1.32D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.05D-03 CP: 9.86D-01 E= -1303.99194282924 Delta-E= -0.040431227235 Rises=F Damp=F DIIS: error= 2.38D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1303.99194282924 IErMin= 1 ErrMin= 1.86D-02 ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-01 BMatP= 6.42D-01 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 Coeff-Com: 0.436D+00 0.564D+00 Coeff-En: 0.465D+00 0.535D+00 Coeff: 0.443D+00 0.557D+00 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=7.67D-02 DE=-4.04D-02 OVMax= 9.53D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.99D-04 CP: 9.90D-01 5.72D-01 E= -1304.27645195211 Delta-E= -0.284509122865 Rises=F Damp=F DIIS: error= 9.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.27645195211 IErMin= 3 ErrMin= 9.30D-03 ErrMax= 9.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-02 BMatP= 4.21D-01 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.30D-02 Coeff-Com: 0.671D-01 0.250D+00 0.683D+00 Coeff-En: 0.000D+00 0.127D-02 0.999D+00 Coeff: 0.609D-01 0.227D+00 0.713D+00 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=3.04D-02 DE=-2.85D-01 OVMax= 4.89D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.44D-04 CP: 9.89D-01 6.64D-01 6.34D-01 E= -1304.30244000351 Delta-E= -0.025988051403 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30244000351 IErMin= 4 ErrMin= 3.54D-03 ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-03 BMatP= 4.38D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: -0.462D-02 0.629D-01 0.378D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.446D-02 0.607D-01 0.370D+00 0.574D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.24D-02 DE=-2.60D-02 OVMax= 1.49D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 5.90D-05 CP: 9.88D-01 6.71D-01 8.02D-01 6.55D-01 E= -1304.30845162152 Delta-E= -0.006011618010 Rises=F Damp=F DIIS: error= 7.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.30845162152 IErMin= 5 ErrMin= 7.34D-04 ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 8.51D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 Coeff-Com: -0.486D-02 0.153D-01 0.143D+00 0.272D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.482D-02 0.151D-01 0.142D+00 0.270D+00 0.578D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.80D-03 DE=-6.01D-03 OVMax= 2.83D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.09D-05 CP: 9.88D-01 6.74D-01 8.08D-01 6.98D-01 8.00D-01 E= -1304.30866932606 Delta-E= -0.000217704537 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.30866932606 IErMin= 6 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.521D-03-0.742D-02-0.200D-01-0.190D-01 0.165D+00 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.520D-03-0.741D-02-0.200D-01-0.190D-01 0.165D+00 0.882D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=4.89D-04 DE=-2.18D-04 OVMax= 1.52D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 7.06D-06 CP: 9.88D-01 6.76D-01 8.20D-01 7.15D-01 9.24D-01 CP: 1.06D+00 E= -1304.30869248421 Delta-E= -0.000023158149 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.30869248421 IErMin= 7 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.466D-02-0.196D-01-0.313D-01 0.267D-01 0.387D+00 Coeff-Com: 0.642D+00 Coeff: 0.216D-03-0.466D-02-0.196D-01-0.313D-01 0.267D-01 0.387D+00 Coeff: 0.642D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=2.56D-04 DE=-2.32D-05 OVMax= 3.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -1304.30867000840 Delta-E= 0.000022475811 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30867000840 IErMin= 1 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=2.56D-04 DE= 2.25D-05 OVMax= 4.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1304.30867168061 Delta-E= -0.000001672215 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1304.30867168061 IErMin= 2 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D+00 0.654D+00 Coeff: 0.346D+00 0.654D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.07D-04 DE=-1.67D-06 OVMax= 2.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.03D+00 E= -1304.30867212215 Delta-E= -0.000000441539 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.30867212215 IErMin= 3 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 9.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.397D+00 0.639D+00 Coeff: -0.367D-01 0.397D+00 0.639D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=9.13D-05 DE=-4.42D-07 OVMax= 1.40D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.06D+00 6.80D-01 E= -1304.30867244386 Delta-E= -0.000000321710 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30867244386 IErMin= 4 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 4.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.133D+00 0.229D+00 0.657D+00 Coeff: -0.191D-01 0.133D+00 0.229D+00 0.657D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.07D-05 DE=-3.22D-07 OVMax= 1.85D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.06D+00 6.99D-01 1.13D+00 E= -1304.30867244953 Delta-E= -0.000000005671 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.30867244953 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-02-0.765D-01-0.117D+00 0.262D+00 0.928D+00 Coeff: 0.418D-02-0.765D-01-0.117D+00 0.262D+00 0.928D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=5.68D-06 DE=-5.67D-09 OVMax= 1.70D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.06D+00 7.10D-01 1.39D+00 1.12D+00 E= -1304.30867245179 Delta-E= -0.000000002253 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.30867245179 IErMin= 6 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02-0.417D-01-0.662D-01 0.518D-01 0.374D+00 0.678D+00 Coeff: 0.336D-02-0.417D-01-0.662D-01 0.518D-01 0.374D+00 0.678D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=2.16D-06 DE=-2.25D-09 OVMax= 4.44D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.06D+00 7.12D-01 1.43D+00 1.19D+00 CP: 9.61D-01 E= -1304.30867245184 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.30867245184 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-03-0.870D-02-0.145D-01-0.152D-01 0.296D-01 0.287D+00 Coeff-Com: 0.721D+00 Coeff: 0.931D-03-0.870D-02-0.145D-01-0.152D-01 0.296D-01 0.287D+00 Coeff: 0.721D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=5.90D-07 DE=-5.09D-11 OVMax= 1.68D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.06D+00 7.13D-01 1.45D+00 1.21D+00 CP: 1.08D+00 1.02D+00 E= -1304.30867245180 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1304.30867245184 IErMin= 8 ErrMin= 7.76D-08 ErrMax= 7.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.346D-02 0.514D-02-0.139D-01-0.485D-01 0.317D-01 Coeff-Com: 0.356D+00 0.666D+00 Coeff: -0.161D-03 0.346D-02 0.514D-02-0.139D-01-0.485D-01 0.317D-01 Coeff: 0.356D+00 0.666D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=2.95D-07 DE= 3.55D-11 OVMax= 6.39D-07 SCF Done: E(RwB97XD) = -1304.30867245 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0065 KE= 1.295928192762D+03 PE=-8.294877108448D+03 EE= 3.071142337986D+03 Leave Link 502 at Wed Oct 23 20:04:36 2024, MaxMem= 104857600 cpu: 3271.4 elap: 205.2 (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 -- -19.31342 -19.31099 -19.31078 -19.30370 -19.25571 Alpha occ. eigenvalues -- -19.25369 -19.25069 -19.24953 -10.43332 -10.43233 Alpha occ. eigenvalues -- -10.42787 -10.42766 -10.37332 -10.37064 -10.36751 Alpha occ. eigenvalues -- -10.35606 -10.32069 -10.31530 -10.31149 -10.30658 Alpha occ. eigenvalues -- -10.30363 -10.30292 -10.30291 -10.29927 -10.29737 Alpha occ. eigenvalues -- -10.28870 -1.22579 -1.20726 -1.20165 -1.19574 Alpha occ. eigenvalues -- -1.12952 -1.12696 -1.12574 -1.11750 -0.92413 Alpha occ. eigenvalues -- -0.91630 -0.89655 -0.88257 -0.87882 -0.87182 Alpha occ. eigenvalues -- -0.81426 -0.80544 -0.76550 -0.76430 -0.75956 Alpha occ. eigenvalues -- -0.75656 -0.71315 -0.68451 -0.67834 -0.65666 Alpha occ. eigenvalues -- -0.65468 -0.64405 -0.63023 -0.60629 -0.60530 Alpha occ. eigenvalues -- -0.59506 -0.59333 -0.58552 -0.56972 -0.56419 Alpha occ. eigenvalues -- -0.56013 -0.53865 -0.53616 -0.53129 -0.52799 Alpha occ. eigenvalues -- -0.52779 -0.51830 -0.51715 -0.51373 -0.50599 Alpha occ. eigenvalues -- -0.50309 -0.49863 -0.49652 -0.49410 -0.49341 Alpha occ. eigenvalues -- -0.48620 -0.48582 -0.47642 -0.47007 -0.46947 Alpha occ. eigenvalues -- -0.46030 -0.45327 -0.44664 -0.43850 -0.43084 Alpha occ. eigenvalues -- -0.42813 -0.42319 -0.41654 -0.41566 -0.41434 Alpha occ. eigenvalues -- -0.40756 -0.40419 -0.39755 -0.39255 -0.38126 Alpha occ. eigenvalues -- -0.37428 -0.35575 -0.35342 -0.34725 -0.34562 Alpha virt. eigenvalues -- 0.07301 0.07760 0.08027 0.08173 0.10900 Alpha virt. eigenvalues -- 0.12696 0.13826 0.14205 0.15822 0.16051 Alpha virt. eigenvalues -- 0.16655 0.17185 0.17986 0.18255 0.18367 Alpha virt. eigenvalues -- 0.19024 0.19332 0.19858 0.20337 0.20509 Alpha virt. eigenvalues -- 0.21091 0.21332 0.21474 0.21801 0.22344 Alpha virt. eigenvalues -- 0.22675 0.22738 0.23400 0.23554 0.24201 Alpha virt. eigenvalues -- 0.24398 0.25011 0.25304 0.26526 0.26863 Alpha virt. eigenvalues -- 0.27624 0.28416 0.29295 0.29712 0.30450 Alpha virt. eigenvalues -- 0.30514 0.31189 0.31410 0.31519 0.32112 Alpha virt. eigenvalues -- 0.32438 0.33091 0.34642 0.36101 0.36531 Alpha virt. eigenvalues -- 0.39038 0.40041 0.41098 0.42962 0.43894 Alpha virt. eigenvalues -- 0.44234 0.44491 0.45455 0.46711 0.47269 Alpha virt. eigenvalues -- 0.49175 0.50257 0.50866 0.51495 0.51831 Alpha virt. eigenvalues -- 0.52396 0.53039 0.54091 0.54175 0.54567 Alpha virt. eigenvalues -- 0.55193 0.55481 0.55845 0.56022 0.56530 Alpha virt. eigenvalues -- 0.57167 0.57580 0.58592 0.59481 0.60325 Alpha virt. eigenvalues -- 0.61175 0.61470 0.62260 0.63554 0.63810 Alpha virt. eigenvalues -- 0.65490 0.65841 0.66050 0.66628 0.67205 Alpha virt. eigenvalues -- 0.67793 0.68081 0.68529 0.68838 0.69577 Alpha virt. eigenvalues -- 0.69718 0.69816 0.69912 0.70289 0.70668 Alpha virt. eigenvalues -- 0.70896 0.71384 0.71813 0.72168 0.72885 Alpha virt. eigenvalues -- 0.73037 0.73692 0.73762 0.73885 0.74383 Alpha virt. eigenvalues -- 0.74667 0.74896 0.75047 0.75330 0.75392 Alpha virt. eigenvalues -- 0.75861 0.75994 0.76479 0.76649 0.77309 Alpha virt. eigenvalues -- 0.77547 0.77595 0.77959 0.78885 0.79247 Alpha virt. eigenvalues -- 0.79731 0.80668 0.81029 0.81807 0.82468 Alpha virt. eigenvalues -- 0.83003 0.84740 0.85123 0.85641 0.86467 Alpha virt. eigenvalues -- 0.87440 0.88347 0.88762 0.90208 0.92185 Alpha virt. eigenvalues -- 0.92588 0.93322 0.95066 0.96193 0.96423 Alpha virt. eigenvalues -- 0.97011 0.98656 0.99615 1.01368 1.03991 Alpha virt. eigenvalues -- 1.05418 1.07399 1.07976 1.09608 1.11690 Alpha virt. eigenvalues -- 1.12065 1.12903 1.13419 1.13862 1.14903 Alpha virt. eigenvalues -- 1.15655 1.16434 1.16622 1.18676 1.19178 Alpha virt. eigenvalues -- 1.20085 1.20705 1.21084 1.22212 1.23207 Alpha virt. eigenvalues -- 1.23575 1.24141 1.24756 1.25277 1.26002 Alpha virt. eigenvalues -- 1.26625 1.28428 1.28821 1.29093 1.29745 Alpha virt. eigenvalues -- 1.30140 1.31265 1.31473 1.32645 1.33308 Alpha virt. eigenvalues -- 1.34921 1.35472 1.35904 1.37472 1.37669 Alpha virt. eigenvalues -- 1.39654 1.40557 1.40933 1.41939 1.43063 Alpha virt. eigenvalues -- 1.43736 1.44358 1.45022 1.45922 1.46857 Alpha virt. eigenvalues -- 1.47232 1.49110 1.49482 1.49689 1.50818 Alpha virt. eigenvalues -- 1.51334 1.52454 1.53328 1.54729 1.55035 Alpha virt. eigenvalues -- 1.56211 1.56656 1.57625 1.58504 1.59581 Alpha virt. eigenvalues -- 1.60335 1.61187 1.62239 1.63591 1.64041 Alpha virt. eigenvalues -- 1.64844 1.65933 1.66476 1.67190 1.67747 Alpha virt. eigenvalues -- 1.68255 1.68523 1.69242 1.69448 1.69797 Alpha virt. eigenvalues -- 1.70502 1.70816 1.71127 1.72196 1.72434 Alpha virt. eigenvalues -- 1.72607 1.72652 1.73789 1.74315 1.74708 Alpha virt. eigenvalues -- 1.74843 1.75426 1.75558 1.76413 1.76593 Alpha virt. eigenvalues -- 1.76780 1.77164 1.77641 1.78335 1.78408 Alpha virt. eigenvalues -- 1.78978 1.79369 1.79512 1.80382 1.81208 Alpha virt. eigenvalues -- 1.81748 1.82265 1.82402 1.82853 1.83269 Alpha virt. eigenvalues -- 1.83706 1.84071 1.85367 1.85749 1.86191 Alpha virt. eigenvalues -- 1.86877 1.87664 1.88203 1.88706 1.88896 Alpha virt. eigenvalues -- 1.90705 1.91239 1.91434 1.91713 1.92105 Alpha virt. eigenvalues -- 1.93064 1.93736 1.94822 1.94927 1.95993 Alpha virt. eigenvalues -- 1.97420 1.97981 1.98958 2.00856 2.02118 Alpha virt. eigenvalues -- 2.02312 2.03359 2.03610 2.04389 2.05264 Alpha virt. eigenvalues -- 2.05818 2.05950 2.07262 2.08059 2.09628 Alpha virt. eigenvalues -- 2.10291 2.11061 2.12244 2.13365 2.14226 Alpha virt. eigenvalues -- 2.15179 2.16631 2.17515 2.17819 2.18528 Alpha virt. eigenvalues -- 2.19639 2.19782 2.22718 2.23910 2.24263 Alpha virt. eigenvalues -- 2.24882 2.25949 2.26701 2.27698 2.28318 Alpha virt. eigenvalues -- 2.29138 2.29356 2.31076 2.32438 2.33808 Alpha virt. eigenvalues -- 2.34200 2.34705 2.35538 2.37066 2.37800 Alpha virt. eigenvalues -- 2.38068 2.39159 2.39377 2.40933 2.42573 Alpha virt. eigenvalues -- 2.43080 2.44033 2.45654 2.47462 2.50831 Alpha virt. eigenvalues -- 2.52093 2.52794 2.53197 2.53441 2.54175 Alpha virt. eigenvalues -- 2.54662 2.55355 2.56273 2.57175 2.58682 Alpha virt. eigenvalues -- 2.58784 2.60629 2.60979 2.61086 2.62487 Alpha virt. eigenvalues -- 2.62885 2.64501 2.65807 2.66836 2.67699 Alpha virt. eigenvalues -- 2.68856 2.69650 2.71526 2.71950 2.72521 Alpha virt. eigenvalues -- 2.73495 2.75434 2.75709 2.76145 2.76340 Alpha virt. eigenvalues -- 2.78298 2.78754 2.79248 2.79471 2.80714 Alpha virt. eigenvalues -- 2.86334 2.87599 2.92723 2.92866 2.94028 Alpha virt. eigenvalues -- 2.95208 3.01712 3.06469 3.10097 3.10179 Alpha virt. eigenvalues -- 3.11431 3.11916 3.12639 3.13650 3.16670 Alpha virt. eigenvalues -- 3.19434 3.20078 3.22759 3.22846 3.23398 Alpha virt. eigenvalues -- 3.23909 3.32277 3.43670 3.44804 3.47465 Alpha virt. eigenvalues -- 3.51699 3.56602 3.58539 3.59571 3.62324 Alpha virt. eigenvalues -- 3.63154 3.64255 3.64919 3.66279 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.251267 2 C -0.057969 3 C 0.252353 4 C -0.032801 5 O -0.262019 6 O -0.222166 7 O -0.256103 8 O -0.243739 9 C 0.005187 10 H 0.055723 11 H 0.061044 12 H 0.053605 13 C -0.000272 14 H 0.051992 15 H 0.053345 16 H 0.070250 17 H 0.082585 18 H 0.088709 19 C 0.200480 20 C -0.070809 21 C 0.121213 22 C -0.035822 23 C -0.055599 24 C -0.084439 25 H 0.065716 26 H 0.031768 27 H 0.057466 28 H 0.037179 29 H 0.066669 30 H 0.053142 31 H 0.049372 32 H 0.039307 33 H 0.030961 34 H 0.044494 35 O -0.267849 36 O -0.272074 37 C 0.208021 38 C -0.061724 39 C 0.118917 40 C -0.045249 41 C -0.058986 42 C -0.091048 43 H 0.056297 44 H 0.032526 45 H 0.039503 46 H 0.034506 47 H 0.056694 48 H 0.054753 49 H 0.051477 50 H 0.046052 51 H 0.034558 52 H 0.073773 53 O -0.273350 54 O -0.238886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251267 2 C 0.030740 3 C 0.252353 4 C 0.049784 5 O -0.262019 6 O -0.222166 7 O -0.256103 8 O -0.243739 9 C 0.175560 13 C 0.175316 19 C 0.200480 20 C 0.061577 21 C 0.231820 22 C 0.045317 23 C 0.020886 24 C -0.008985 35 O -0.267849 36 O -0.272074 37 C 0.208021 38 C 0.051267 39 C 0.213173 40 C 0.038753 41 C 0.021572 42 C 0.017283 53 O -0.273350 54 O -0.238886 Electronic spatial extent (au): = 10209.7349 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2976 Y= 2.7354 Z= 1.7016 Tot= 7.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.6032 YY= -148.3514 ZZ= -156.9326 XY= 14.9218 XZ= -2.1955 YZ= 1.0530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3592 YY= 1.6110 ZZ= -6.9702 XY= 14.9218 XZ= -2.1955 YZ= 1.0530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.3180 YYY= 90.3870 ZZZ= 6.7004 XYY= -68.3309 XXY= 8.7498 XXZ= 25.1474 XZZ= 10.5042 YZZ= -3.2190 YYZ= -15.4528 XYZ= 22.9403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6469.8193 YYYY= -5002.5570 ZZZZ= -1331.3812 XXXY= 217.2471 XXXZ= 4.8031 YYYX= 245.8356 YYYZ= 50.6736 ZZZX= 11.1250 ZZZY= -3.2893 XXYY= -2107.8182 XXZZ= -1350.9594 YYZZ= -1048.5152 XXYZ= 77.4829 YYXZ= -16.9895 ZZXY= -11.3568 N-N= 2.623497905249D+03 E-N=-8.294877141809D+03 KE= 1.295928192762D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:04:36 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:04:36 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-1-6\\0,1\C,0,2.94830 7,0.296379,-0.446947\C,0,1.860916,-1.834947,-0.711658\C,0,2.925389,-2. 481065,0.17216\C,0,3.23055,-0.223309,0.959617\O,0,3.649057,-1.613725,0 .916356\O,0,3.129998,-3.660879,0.230894\O,0,2.366887,-0.590104,-1.2762 37\O,0,3.19609,1.414412,-0.815518\C,0,4.313697,0.555737,1.676471\H,0,5 .255626,0.497728,1.128746\H,0,4.0189,1.601837,1.754587\H,0,4.457952,0. 145957,2.677022\C,0,1.426562,-2.715503,-1.863941\H,0,2.257703,-2.87762 ,-2.552473\H,0,1.110114,-3.683658,-1.47497\H,0,0.59222,-2.251028,-2.38 8325\H,0,2.284581,-0.161434,1.510777\H,0,1.001346,-1.574742,-0.083386\ C,0,0.063362,1.536742,0.255137\C,0,-0.390296,1.759097,-1.173142\C,0,0. 842253,3.834103,0.2431\C,0,-1.525979,2.808094,-1.34606\C,0,-0.442052,4 .659794,0.113774\C,0,-1.684126,3.809966,-0.193105\H,0,-0.718234,0.7921 87,-1.549685\H,0,-1.367351,3.346109,-2.286046\H,0,1.305171,3.639548,-0 .724732\H,0,-0.282393,5.401858,-0.676822\H,0,0.495066,2.04508,-1.74827 1\H,0,1.579385,4.345731,0.860744\H,0,-2.465821,2.261938,-1.453342\H,0, -0.617072,5.217517,1.03868\H,0,-2.523455,4.476999,-0.412199\H,0,-1.965 102,3.26321,0.713655\O,0,0.620776,2.575692,0.921614\O,0,-0.013393,0.47 475,0.836135\C,0,-2.723878,-1.432039,-0.997818\C,0,-3.134067,-2.759668 ,-0.381254\C,0,-4.534434,-0.433652,0.282349\C,0,-2.954073,-2.839803,1. 165311\C,0,-4.040719,-0.55402,1.726365\C,0,-2.82865,-1.485491,1.879952 \H,0,-2.531438,-3.518707,-0.877248\H,0,-3.784343,-3.414255,1.588633\H, 0,-5.17778,-1.274079,0.010881\H,0,-4.881775,-0.909451,2.33332\H,0,-4.1 75176,-2.956041,-0.653686\H,0,-5.110656,0.479648,0.136542\H,0,-2.04766 2,-3.4133,1.373421\H,0,-3.772237,0.435711,2.106483\H,0,-2.655559,-1.66 4,2.945191\H,0,-1.93703,-0.967468,1.514803\O,0,-3.450227,-0.33076,-0.6 66115\O,0,-1.806881,-1.305357,-1.768897\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-1304.3086725\RMSD=4.204e-09\Dipole=-2.4776815,1.076188,0.669 4483\Quadrupole=3.9844581,1.1977196,-5.1821777,11.0939895,-1.6322993,0 .7828925\PG=C01 [X(C18H28O8)]\\@ The archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 56 minutes 11.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 31.8 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:04:37 2024. Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-62809.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 63420. 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-1-6_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 20:04:37 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-1-6_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,2.948307,0.296379,-0.446947 C,0,1.860916,-1.834947,-0.711658 C,0,2.925389,-2.481065,0.17216 C,0,3.23055,-0.223309,0.959617 O,0,3.649057,-1.613725,0.916356 O,0,3.129998,-3.660879,0.230894 O,0,2.366887,-0.590104,-1.276237 O,0,3.19609,1.414412,-0.815518 C,0,4.313697,0.555737,1.676471 H,0,5.255626,0.497728,1.128746 H,0,4.0189,1.601837,1.754587 H,0,4.457952,0.145957,2.677022 C,0,1.426562,-2.715503,-1.863941 H,0,2.257703,-2.87762,-2.552473 H,0,1.110114,-3.683658,-1.47497 H,0,0.59222,-2.251028,-2.388325 H,0,2.284581,-0.161434,1.510777 H,0,1.001346,-1.574742,-0.083386 C,0,0.063362,1.536742,0.255137 C,0,-0.390296,1.759097,-1.173142 C,0,0.842253,3.834103,0.2431 C,0,-1.525979,2.808094,-1.34606 C,0,-0.442052,4.659794,0.113774 C,0,-1.684126,3.809966,-0.193105 H,0,-0.718234,0.792187,-1.549685 H,0,-1.367351,3.346109,-2.286046 H,0,1.305171,3.639548,-0.724732 H,0,-0.282393,5.401858,-0.676822 H,0,0.495066,2.04508,-1.748271 H,0,1.579385,4.345731,0.860744 H,0,-2.465821,2.261938,-1.453342 H,0,-0.617072,5.217517,1.03868 H,0,-2.523455,4.476999,-0.412199 H,0,-1.965102,3.26321,0.713655 O,0,0.620776,2.575692,0.921614 O,0,-0.013393,0.47475,0.836135 C,0,-2.723878,-1.432039,-0.997818 C,0,-3.134067,-2.759668,-0.381254 C,0,-4.534434,-0.433652,0.282349 C,0,-2.954073,-2.839803,1.165311 C,0,-4.040719,-0.55402,1.726365 C,0,-2.82865,-1.485491,1.879952 H,0,-2.531438,-3.518707,-0.877248 H,0,-3.784343,-3.414255,1.588633 H,0,-5.17778,-1.274079,0.010881 H,0,-4.881775,-0.909451,2.33332 H,0,-4.175176,-2.956041,-0.653686 H,0,-5.110656,0.479648,0.136542 H,0,-2.047662,-3.4133,1.373421 H,0,-3.772237,0.435711,2.106483 H,0,-2.655559,-1.664,2.945191 H,0,-1.93703,-0.967468,1.514803 O,0,-3.450227,-0.33076,-0.666115 O,0,-1.806881,-1.305357,-1.768897 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 20:04:37 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Stoichiometry C18H28O8 Framework group C1[X(C18H28O8)] Deg. of freedom 156 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.22D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948307 0.296379 -0.446947 2 6 0 1.860916 -1.834947 -0.711658 3 6 0 2.925389 -2.481065 0.172160 4 6 0 3.230550 -0.223309 0.959617 5 8 0 3.649057 -1.613725 0.916356 6 8 0 3.129998 -3.660879 0.230894 7 8 0 2.366887 -0.590104 -1.276237 8 8 0 3.196090 1.414412 -0.815518 9 6 0 4.313697 0.555737 1.676471 10 1 0 5.255626 0.497728 1.128746 11 1 0 4.018900 1.601837 1.754587 12 1 0 4.457952 0.145957 2.677022 13 6 0 1.426562 -2.715503 -1.863941 14 1 0 2.257703 -2.877620 -2.552473 15 1 0 1.110114 -3.683658 -1.474970 16 1 0 0.592220 -2.251028 -2.388325 17 1 0 2.284581 -0.161434 1.510777 18 1 0 1.001346 -1.574742 -0.083386 19 6 0 0.063362 1.536742 0.255137 20 6 0 -0.390296 1.759097 -1.173142 21 6 0 0.842253 3.834103 0.243100 22 6 0 -1.525979 2.808094 -1.346060 23 6 0 -0.442052 4.659794 0.113774 24 6 0 -1.684126 3.809966 -0.193105 25 1 0 -0.718234 0.792187 -1.549685 26 1 0 -1.367351 3.346109 -2.286046 27 1 0 1.305171 3.639548 -0.724732 28 1 0 -0.282393 5.401858 -0.676822 29 1 0 0.495066 2.045080 -1.748271 30 1 0 1.579385 4.345731 0.860744 31 1 0 -2.465821 2.261938 -1.453342 32 1 0 -0.617072 5.217517 1.038680 33 1 0 -2.523455 4.476999 -0.412199 34 1 0 -1.965102 3.263210 0.713655 35 8 0 0.620776 2.575692 0.921614 36 8 0 -0.013393 0.474750 0.836135 37 6 0 -2.723878 -1.432039 -0.997818 38 6 0 -3.134067 -2.759668 -0.381254 39 6 0 -4.534434 -0.433652 0.282349 40 6 0 -2.954073 -2.839803 1.165311 41 6 0 -4.040719 -0.554020 1.726365 42 6 0 -2.828650 -1.485491 1.879952 43 1 0 -2.531438 -3.518707 -0.877248 44 1 0 -3.784343 -3.414255 1.588633 45 1 0 -5.177780 -1.274079 0.010881 46 1 0 -4.881775 -0.909451 2.333320 47 1 0 -4.175176 -2.956041 -0.653686 48 1 0 -5.110656 0.479648 0.136542 49 1 0 -2.047662 -3.413300 1.373421 50 1 0 -3.772237 0.435711 2.106483 51 1 0 -2.655559 -1.664000 2.945191 52 1 0 -1.937030 -0.967468 1.514803 53 8 0 -3.450227 -0.330760 -0.666115 54 8 0 -1.806881 -1.305357 -1.768897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2168996 0.1623379 0.1111942 Leave Link 202 at Wed Oct 23 20:04:37 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 2623.5439297147 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= -0.0460244660 Hartrees. Nuclear repulsion after empirical dispersion term = 2623.4979052486 Hartrees. Leave Link 301 at Wed Oct 23 20:04:37 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= 2.26D-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= 528 528 528 528 528 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 20:04:38 2024, MaxMem= 104857600 cpu: 17.0 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:04:38 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-1-6_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 20:04:39 2024, MaxMem= 104857600 cpu: 11.7 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= -1304.30867245183 DIIS: error= 1.19D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30867245183 IErMin= 1 ErrMin= 1.19D-08 ErrMax= 1.19D-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= 0.419 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=1.26D-07 OVMax= 2.79D-07 SCF Done: E(RwB97XD) = -1304.30867245 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 KE= 1.295928189619D+03 PE=-8.294877138667D+03 EE= 3.071142371347D+03 Leave Link 502 at Wed Oct 23 20:05:03 2024, MaxMem= 104857600 cpu: 381.5 elap: 23.9 (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 -- -19.31342 -19.31099 -19.31078 -19.30370 -19.25571 Alpha occ. eigenvalues -- -19.25369 -19.25070 -19.24953 -10.43332 -10.43233 Alpha occ. eigenvalues -- -10.42787 -10.42766 -10.37332 -10.37064 -10.36751 Alpha occ. eigenvalues -- -10.35606 -10.32069 -10.31530 -10.31149 -10.30658 Alpha occ. eigenvalues -- -10.30363 -10.30292 -10.30291 -10.29927 -10.29737 Alpha occ. eigenvalues -- -10.28870 -1.22579 -1.20726 -1.20165 -1.19574 Alpha occ. eigenvalues -- -1.12952 -1.12696 -1.12574 -1.11750 -0.92413 Alpha occ. eigenvalues -- -0.91630 -0.89655 -0.88257 -0.87882 -0.87182 Alpha occ. eigenvalues -- -0.81426 -0.80544 -0.76550 -0.76430 -0.75956 Alpha occ. eigenvalues -- -0.75656 -0.71315 -0.68451 -0.67834 -0.65666 Alpha occ. eigenvalues -- -0.65468 -0.64405 -0.63023 -0.60629 -0.60530 Alpha occ. eigenvalues -- -0.59506 -0.59333 -0.58552 -0.56972 -0.56419 Alpha occ. eigenvalues -- -0.56013 -0.53865 -0.53616 -0.53129 -0.52799 Alpha occ. eigenvalues -- -0.52779 -0.51830 -0.51715 -0.51373 -0.50599 Alpha occ. eigenvalues -- -0.50309 -0.49863 -0.49652 -0.49410 -0.49341 Alpha occ. eigenvalues -- -0.48620 -0.48582 -0.47642 -0.47007 -0.46947 Alpha occ. eigenvalues -- -0.46030 -0.45327 -0.44664 -0.43850 -0.43084 Alpha occ. eigenvalues -- -0.42813 -0.42319 -0.41654 -0.41566 -0.41434 Alpha occ. eigenvalues -- -0.40756 -0.40419 -0.39755 -0.39255 -0.38126 Alpha occ. eigenvalues -- -0.37428 -0.35575 -0.35342 -0.34725 -0.34562 Alpha virt. eigenvalues -- 0.07301 0.07760 0.08027 0.08173 0.10900 Alpha virt. eigenvalues -- 0.12696 0.13826 0.14205 0.15822 0.16051 Alpha virt. eigenvalues -- 0.16655 0.17185 0.17986 0.18255 0.18367 Alpha virt. eigenvalues -- 0.19024 0.19332 0.19858 0.20337 0.20509 Alpha virt. eigenvalues -- 0.21091 0.21332 0.21474 0.21801 0.22344 Alpha virt. eigenvalues -- 0.22675 0.22738 0.23400 0.23554 0.24201 Alpha virt. eigenvalues -- 0.24398 0.25011 0.25304 0.26526 0.26863 Alpha virt. eigenvalues -- 0.27624 0.28416 0.29295 0.29712 0.30450 Alpha virt. eigenvalues -- 0.30514 0.31189 0.31410 0.31519 0.32112 Alpha virt. eigenvalues -- 0.32438 0.33091 0.34642 0.36101 0.36531 Alpha virt. eigenvalues -- 0.39038 0.40041 0.41098 0.42962 0.43894 Alpha virt. eigenvalues -- 0.44234 0.44491 0.45455 0.46711 0.47269 Alpha virt. eigenvalues -- 0.49175 0.50257 0.50866 0.51495 0.51831 Alpha virt. eigenvalues -- 0.52396 0.53039 0.54091 0.54175 0.54567 Alpha virt. eigenvalues -- 0.55193 0.55481 0.55845 0.56022 0.56530 Alpha virt. eigenvalues -- 0.57167 0.57580 0.58592 0.59481 0.60325 Alpha virt. eigenvalues -- 0.61175 0.61470 0.62260 0.63554 0.63810 Alpha virt. eigenvalues -- 0.65490 0.65841 0.66050 0.66628 0.67205 Alpha virt. eigenvalues -- 0.67793 0.68081 0.68529 0.68838 0.69577 Alpha virt. eigenvalues -- 0.69718 0.69816 0.69912 0.70289 0.70668 Alpha virt. eigenvalues -- 0.70896 0.71384 0.71813 0.72168 0.72885 Alpha virt. eigenvalues -- 0.73037 0.73692 0.73762 0.73885 0.74383 Alpha virt. eigenvalues -- 0.74667 0.74896 0.75047 0.75330 0.75392 Alpha virt. eigenvalues -- 0.75861 0.75994 0.76479 0.76649 0.77309 Alpha virt. eigenvalues -- 0.77547 0.77595 0.77959 0.78885 0.79247 Alpha virt. eigenvalues -- 0.79731 0.80668 0.81029 0.81807 0.82468 Alpha virt. eigenvalues -- 0.83003 0.84740 0.85123 0.85641 0.86467 Alpha virt. eigenvalues -- 0.87440 0.88347 0.88762 0.90208 0.92185 Alpha virt. eigenvalues -- 0.92588 0.93322 0.95066 0.96193 0.96423 Alpha virt. eigenvalues -- 0.97011 0.98656 0.99615 1.01368 1.03991 Alpha virt. eigenvalues -- 1.05418 1.07399 1.07976 1.09608 1.11690 Alpha virt. eigenvalues -- 1.12065 1.12903 1.13419 1.13862 1.14903 Alpha virt. eigenvalues -- 1.15655 1.16434 1.16622 1.18676 1.19178 Alpha virt. eigenvalues -- 1.20085 1.20705 1.21084 1.22212 1.23207 Alpha virt. eigenvalues -- 1.23575 1.24141 1.24756 1.25277 1.26002 Alpha virt. eigenvalues -- 1.26625 1.28428 1.28821 1.29093 1.29745 Alpha virt. eigenvalues -- 1.30140 1.31265 1.31473 1.32645 1.33308 Alpha virt. eigenvalues -- 1.34921 1.35472 1.35904 1.37472 1.37669 Alpha virt. eigenvalues -- 1.39654 1.40557 1.40933 1.41939 1.43063 Alpha virt. eigenvalues -- 1.43736 1.44358 1.45022 1.45922 1.46857 Alpha virt. eigenvalues -- 1.47232 1.49110 1.49482 1.49689 1.50818 Alpha virt. eigenvalues -- 1.51334 1.52454 1.53328 1.54729 1.55035 Alpha virt. eigenvalues -- 1.56211 1.56656 1.57625 1.58504 1.59581 Alpha virt. eigenvalues -- 1.60335 1.61187 1.62239 1.63591 1.64041 Alpha virt. eigenvalues -- 1.64844 1.65933 1.66476 1.67190 1.67747 Alpha virt. eigenvalues -- 1.68255 1.68523 1.69242 1.69448 1.69797 Alpha virt. eigenvalues -- 1.70502 1.70816 1.71127 1.72196 1.72434 Alpha virt. eigenvalues -- 1.72607 1.72652 1.73789 1.74315 1.74708 Alpha virt. eigenvalues -- 1.74843 1.75426 1.75558 1.76413 1.76593 Alpha virt. eigenvalues -- 1.76780 1.77164 1.77641 1.78335 1.78408 Alpha virt. eigenvalues -- 1.78978 1.79369 1.79512 1.80382 1.81208 Alpha virt. eigenvalues -- 1.81748 1.82265 1.82402 1.82853 1.83269 Alpha virt. eigenvalues -- 1.83706 1.84071 1.85367 1.85749 1.86191 Alpha virt. eigenvalues -- 1.86877 1.87664 1.88203 1.88706 1.88896 Alpha virt. eigenvalues -- 1.90705 1.91239 1.91434 1.91713 1.92105 Alpha virt. eigenvalues -- 1.93064 1.93736 1.94822 1.94927 1.95993 Alpha virt. eigenvalues -- 1.97420 1.97981 1.98958 2.00856 2.02118 Alpha virt. eigenvalues -- 2.02312 2.03359 2.03610 2.04389 2.05264 Alpha virt. eigenvalues -- 2.05818 2.05950 2.07262 2.08059 2.09628 Alpha virt. eigenvalues -- 2.10291 2.11061 2.12244 2.13365 2.14226 Alpha virt. eigenvalues -- 2.15179 2.16631 2.17515 2.17819 2.18528 Alpha virt. eigenvalues -- 2.19639 2.19782 2.22718 2.23910 2.24263 Alpha virt. eigenvalues -- 2.24882 2.25949 2.26701 2.27698 2.28318 Alpha virt. eigenvalues -- 2.29138 2.29356 2.31076 2.32438 2.33808 Alpha virt. eigenvalues -- 2.34200 2.34705 2.35538 2.37066 2.37800 Alpha virt. eigenvalues -- 2.38068 2.39159 2.39377 2.40933 2.42573 Alpha virt. eigenvalues -- 2.43080 2.44033 2.45654 2.47462 2.50831 Alpha virt. eigenvalues -- 2.52093 2.52794 2.53197 2.53441 2.54175 Alpha virt. eigenvalues -- 2.54662 2.55355 2.56273 2.57175 2.58682 Alpha virt. eigenvalues -- 2.58784 2.60629 2.60979 2.61086 2.62487 Alpha virt. eigenvalues -- 2.62885 2.64501 2.65807 2.66836 2.67699 Alpha virt. eigenvalues -- 2.68857 2.69650 2.71526 2.71950 2.72521 Alpha virt. eigenvalues -- 2.73495 2.75434 2.75709 2.76145 2.76340 Alpha virt. eigenvalues -- 2.78298 2.78754 2.79248 2.79471 2.80714 Alpha virt. eigenvalues -- 2.86334 2.87599 2.92723 2.92866 2.94028 Alpha virt. eigenvalues -- 2.95208 3.01712 3.06469 3.10097 3.10179 Alpha virt. eigenvalues -- 3.11431 3.11916 3.12639 3.13650 3.16670 Alpha virt. eigenvalues -- 3.19434 3.20078 3.22759 3.22846 3.23398 Alpha virt. eigenvalues -- 3.23909 3.32277 3.43670 3.44804 3.47465 Alpha virt. eigenvalues -- 3.51699 3.56602 3.58539 3.59571 3.62324 Alpha virt. eigenvalues -- 3.63154 3.64255 3.64919 3.66279 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.251268 2 C -0.057969 3 C 0.252354 4 C -0.032801 5 O -0.262018 6 O -0.222167 7 O -0.256103 8 O -0.243739 9 C 0.005187 10 H 0.055723 11 H 0.061044 12 H 0.053605 13 C -0.000272 14 H 0.051992 15 H 0.053345 16 H 0.070250 17 H 0.082585 18 H 0.088709 19 C 0.200480 20 C -0.070809 21 C 0.121213 22 C -0.035822 23 C -0.055599 24 C -0.084439 25 H 0.065716 26 H 0.031767 27 H 0.057466 28 H 0.037179 29 H 0.066669 30 H 0.053142 31 H 0.049372 32 H 0.039307 33 H 0.030961 34 H 0.044494 35 O -0.267849 36 O -0.272074 37 C 0.208021 38 C -0.061724 39 C 0.118917 40 C -0.045249 41 C -0.058986 42 C -0.091048 43 H 0.056297 44 H 0.032526 45 H 0.039503 46 H 0.034506 47 H 0.056694 48 H 0.054753 49 H 0.051476 50 H 0.046051 51 H 0.034558 52 H 0.073773 53 O -0.273350 54 O -0.238886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251268 2 C 0.030740 3 C 0.252354 4 C 0.049784 5 O -0.262018 6 O -0.222167 7 O -0.256103 8 O -0.243739 9 C 0.175560 13 C 0.175315 19 C 0.200480 20 C 0.061577 21 C 0.231820 22 C 0.045317 23 C 0.020886 24 C -0.008985 35 O -0.267849 36 O -0.272074 37 C 0.208021 38 C 0.051267 39 C 0.213173 40 C 0.038753 41 C 0.021572 42 C 0.017283 53 O -0.273350 54 O -0.238886 Electronic spatial extent (au): = 10209.7350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2976 Y= 2.7354 Z= 1.7016 Tot= 7.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.6032 YY= -148.3514 ZZ= -156.9326 XY= 14.9218 XZ= -2.1955 YZ= 1.0530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3592 YY= 1.6110 ZZ= -6.9702 XY= 14.9218 XZ= -2.1955 YZ= 1.0530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.3180 YYY= 90.3870 ZZZ= 6.7004 XYY= -68.3309 XXY= 8.7498 XXZ= 25.1474 XZZ= 10.5043 YZZ= -3.2190 YYZ= -15.4528 XYZ= 22.9403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6469.8196 YYYY= -5002.5579 ZZZZ= -1331.3813 XXXY= 217.2471 XXXZ= 4.8032 YYYX= 245.8358 YYYZ= 50.6736 ZZZX= 11.1250 ZZZY= -3.2893 XXYY= -2107.8185 XXZZ= -1350.9595 YYZZ= -1048.5152 XXYZ= 77.4829 YYXZ= -16.9895 ZZXY= -11.3568 N-N= 2.623497905249D+03 E-N=-8.294877128812D+03 KE= 1.295928189619D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:05:03 2024, MaxMem= 104857600 cpu: 6.0 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 -10.31848 2 C 1 S Val( 2S) 0.76815 -0.13046 3 C 1 S Ryd( 3S) 0.00882 0.94945 4 C 1 px Val( 2p) 0.74195 -0.08099 5 C 1 px Ryd( 3p) 0.00490 0.71902 6 C 1 py Val( 2p) 0.71575 0.03585 7 C 1 py Ryd( 3p) 0.01681 0.72945 8 C 1 pz Val( 2p) 0.85398 -0.03167 9 C 1 pz Ryd( 3p) 0.01152 0.68708 10 C 1 dxy Ryd( 3d) 0.00477 1.75517 11 C 1 dxz Ryd( 3d) 0.00174 1.73971 12 C 1 dyz Ryd( 3d) 0.00522 2.01704 13 C 1 dx2y2 Ryd( 3d) 0.00344 1.82891 14 C 1 dz2 Ryd( 3d) 0.00282 1.87515 15 C 2 S Cor( 1S) 1.99898 -10.25260 16 C 2 S Val( 2S) 0.99567 -0.25190 17 C 2 S Ryd( 3S) 0.00221 1.44010 18 C 2 px Val( 2p) 1.11724 -0.11314 19 C 2 px Ryd( 3p) 0.00175 0.75255 20 C 2 py Val( 2p) 0.80307 -0.06733 21 C 2 py Ryd( 3p) 0.00437 0.76406 22 C 2 pz Val( 2p) 1.07176 -0.11073 23 C 2 pz Ryd( 3p) 0.00403 0.81052 24 C 2 dxy Ryd( 3d) 0.00172 1.84096 25 C 2 dxz Ryd( 3d) 0.00148 2.00182 26 C 2 dyz Ryd( 3d) 0.00157 1.91824 27 C 2 dx2y2 Ryd( 3d) 0.00159 1.84255 28 C 2 dz2 Ryd( 3d) 0.00121 1.75228 29 C 3 S Cor( 1S) 1.99924 -10.31438 30 C 3 S Val( 2S) 0.76746 -0.12744 31 C 3 S Ryd( 3S) 0.00903 0.87400 32 C 3 px Val( 2p) 0.81044 -0.05627 33 C 3 px Ryd( 3p) 0.00690 0.64766 34 C 3 py Val( 2p) 0.72359 0.05312 35 C 3 py Ryd( 3p) 0.01800 0.70608 36 C 3 pz Val( 2p) 0.78407 -0.06184 37 C 3 pz Ryd( 3p) 0.00594 0.66084 38 C 3 dxy Ryd( 3d) 0.00614 1.86377 39 C 3 dxz Ryd( 3d) 0.00111 1.86129 40 C 3 dyz Ryd( 3d) 0.00615 1.78080 41 C 3 dx2y2 Ryd( 3d) 0.00258 1.94301 42 C 3 dz2 Ryd( 3d) 0.00201 1.68027 43 C 4 S Cor( 1S) 1.99897 -10.25483 44 C 4 S Val( 2S) 0.99082 -0.25220 45 C 4 S Ryd( 3S) 0.00223 1.42765 46 C 4 px Val( 2p) 1.14994 -0.11795 47 C 4 px Ryd( 3p) 0.00331 0.86571 48 C 4 py Val( 2p) 0.72337 -0.05595 49 C 4 py Ryd( 3p) 0.00446 0.73682 50 C 4 pz Val( 2p) 1.12139 -0.12572 51 C 4 pz Ryd( 3p) 0.00245 0.70875 52 C 4 dxy Ryd( 3d) 0.00155 1.80955 53 C 4 dxz Ryd( 3d) 0.00076 1.95247 54 C 4 dyz Ryd( 3d) 0.00161 1.78101 55 C 4 dx2y2 Ryd( 3d) 0.00221 1.94938 56 C 4 dz2 Ryd( 3d) 0.00144 1.85846 57 O 5 S Cor( 1S) 1.99972 -19.10397 58 O 5 S Val( 2S) 1.62099 -0.95661 59 O 5 S Ryd( 3S) 0.00144 2.16295 60 O 5 px Val( 2p) 1.75631 -0.40496 61 O 5 px Ryd( 3p) 0.00230 1.26639 62 O 5 py Val( 2p) 1.43380 -0.36032 63 O 5 py Ryd( 3p) 0.00146 1.56592 64 O 5 pz Val( 2p) 1.75975 -0.39985 65 O 5 pz Ryd( 3p) 0.00217 1.26968 66 O 5 dxy Ryd( 3d) 0.00110 3.04538 67 O 5 dxz Ryd( 3d) 0.00112 2.90311 68 O 5 dyz Ryd( 3d) 0.00059 2.98006 69 O 5 dx2y2 Ryd( 3d) 0.00090 3.00245 70 O 5 dz2 Ryd( 3d) 0.00102 2.88084 71 O 6 S Cor( 1S) 1.99978 -18.98957 72 O 6 S Val( 2S) 1.69530 -0.95597 73 O 6 S Ryd( 3S) 0.00105 2.12991 74 O 6 px Val( 2p) 1.63437 -0.30451 75 O 6 px Ryd( 3p) 0.00145 1.22916 76 O 6 py Val( 2p) 1.61832 -0.37343 77 O 6 py Ryd( 3p) 0.00073 1.10158 78 O 6 pz Val( 2p) 1.62618 -0.30182 79 O 6 pz Ryd( 3p) 0.00128 1.23366 80 O 6 dxy Ryd( 3d) 0.00194 3.07602 81 O 6 dxz Ryd( 3d) 0.00010 2.75361 82 O 6 dyz Ryd( 3d) 0.00197 3.03774 83 O 6 dx2y2 Ryd( 3d) 0.00130 3.25196 84 O 6 dz2 Ryd( 3d) 0.00042 2.91141 85 O 7 S Cor( 1S) 1.99971 -19.10464 86 O 7 S Val( 2S) 1.61906 -0.95815 87 O 7 S Ryd( 3S) 0.00139 2.19322 88 O 7 px Val( 2p) 1.71567 -0.38932 89 O 7 px Ryd( 3p) 0.00160 1.31082 90 O 7 py Val( 2p) 1.48487 -0.36810 91 O 7 py Ryd( 3p) 0.00177 1.55752 92 O 7 pz Val( 2p) 1.74462 -0.41334 93 O 7 pz Ryd( 3p) 0.00262 1.26712 94 O 7 dxy Ryd( 3d) 0.00034 2.97527 95 O 7 dxz Ryd( 3d) 0.00127 2.90011 96 O 7 dyz Ryd( 3d) 0.00156 3.11695 97 O 7 dx2y2 Ryd( 3d) 0.00037 2.93755 98 O 7 dz2 Ryd( 3d) 0.00124 2.89908 99 O 8 S Cor( 1S) 1.99977 -18.99578 100 O 8 S Val( 2S) 1.69355 -0.96060 101 O 8 S Ryd( 3S) 0.00098 2.19894 102 O 8 px Val( 2p) 1.51566 -0.29849 103 O 8 px Ryd( 3p) 0.00089 1.21668 104 O 8 py Val( 2p) 1.60813 -0.37116 105 O 8 py Ryd( 3p) 0.00079 1.14910 106 O 8 pz Val( 2p) 1.77790 -0.33124 107 O 8 pz Ryd( 3p) 0.00181 1.26472 108 O 8 dxy Ryd( 3d) 0.00172 3.02881 109 O 8 dxz Ryd( 3d) 0.00034 2.77195 110 O 8 dyz Ryd( 3d) 0.00151 3.14107 111 O 8 dx2y2 Ryd( 3d) 0.00126 3.16175 112 O 8 dz2 Ryd( 3d) 0.00076 2.91466 113 C 9 S Cor( 1S) 1.99934 -10.17134 114 C 9 S Val( 2S) 1.10566 -0.26480 115 C 9 S Ryd( 3S) 0.00077 1.30580 116 C 9 px Val( 2p) 1.14571 -0.08705 117 C 9 px Ryd( 3p) 0.00168 0.61615 118 C 9 py Val( 2p) 1.19304 -0.09111 119 C 9 py Ryd( 3p) 0.00296 0.65475 120 C 9 pz Val( 2p) 1.19824 -0.09367 121 C 9 pz Ryd( 3p) 0.00403 0.69584 122 C 9 dxy Ryd( 3d) 0.00040 1.82992 123 C 9 dxz Ryd( 3d) 0.00046 1.90819 124 C 9 dyz Ryd( 3d) 0.00026 1.86673 125 C 9 dx2y2 Ryd( 3d) 0.00043 1.96097 126 C 9 dz2 Ryd( 3d) 0.00046 1.95065 127 H 10 S Val( 1S) 0.76473 0.10362 128 H 10 S Ryd( 2S) 0.00223 0.46396 129 H 10 px Ryd( 2p) 0.00064 2.16713 130 H 10 py Ryd( 2p) 0.00019 1.80438 131 H 10 pz Ryd( 2p) 0.00032 1.90329 132 H 11 S Val( 1S) 0.75232 0.10941 133 H 11 S Ryd( 2S) 0.00181 0.48578 134 H 11 px Ryd( 2p) 0.00020 1.78033 135 H 11 py Ryd( 2p) 0.00078 2.26932 136 H 11 pz Ryd( 2p) 0.00021 1.79638 137 H 12 S Val( 1S) 0.76176 0.10458 138 H 12 S Ryd( 2S) 0.00153 0.45747 139 H 12 px Ryd( 2p) 0.00019 1.77593 140 H 12 py Ryd( 2p) 0.00027 1.85744 141 H 12 pz Ryd( 2p) 0.00069 2.22416 142 C 13 S Cor( 1S) 1.99933 -10.16227 143 C 13 S Val( 2S) 1.10600 -0.25685 144 C 13 S Ryd( 3S) 0.00079 1.31875 145 C 13 px Val( 2p) 1.23236 -0.08811 146 C 13 px Ryd( 3p) 0.00392 0.71324 147 C 13 py Val( 2p) 1.17671 -0.08215 148 C 13 py Ryd( 3p) 0.00291 0.64947 149 C 13 pz Val( 2p) 1.13287 -0.07850 150 C 13 pz Ryd( 3p) 0.00214 0.63778 151 C 13 dxy Ryd( 3d) 0.00028 1.91295 152 C 13 dxz Ryd( 3d) 0.00060 2.03667 153 C 13 dyz Ryd( 3d) 0.00062 1.90774 154 C 13 dx2y2 Ryd( 3d) 0.00031 1.93528 155 C 13 dz2 Ryd( 3d) 0.00020 1.77756 156 H 14 S Val( 1S) 0.76692 0.10787 157 H 14 S Ryd( 2S) 0.00218 0.47021 158 H 14 px Ryd( 2p) 0.00052 2.08541 159 H 14 py Ryd( 2p) 0.00020 1.81803 160 H 14 pz Ryd( 2p) 0.00042 1.99801 161 H 15 S Val( 1S) 0.75515 0.11157 162 H 15 S Ryd( 2S) 0.00167 0.48879 163 H 15 px Ryd( 2p) 0.00026 1.85436 164 H 15 py Ryd( 2p) 0.00073 2.20134 165 H 15 pz Ryd( 2p) 0.00024 1.81296 166 H 16 S Val( 1S) 0.74584 0.13301 167 H 16 S Ryd( 2S) 0.00205 0.55311 168 H 16 px Ryd( 2p) 0.00061 2.12548 169 H 16 py Ryd( 2p) 0.00029 1.89148 170 H 16 pz Ryd( 2p) 0.00028 1.91892 171 H 17 S Val( 1S) 0.74099 0.10749 172 H 17 S Ryd( 2S) 0.00509 0.53324 173 H 17 px Ryd( 2p) 0.00080 2.21202 174 H 17 py Ryd( 2p) 0.00010 1.89839 175 H 17 pz Ryd( 2p) 0.00042 2.00130 176 H 18 S Val( 1S) 0.74097 0.11175 177 H 18 S Ryd( 2S) 0.00457 0.58115 178 H 18 px Ryd( 2p) 0.00075 2.19749 179 H 18 py Ryd( 2p) 0.00023 1.91214 180 H 18 pz Ryd( 2p) 0.00034 2.04409 181 C 19 S Cor( 1S) 1.99925 -10.31418 182 C 19 S Val( 2S) 0.78150 -0.13002 183 C 19 S Ryd( 3S) 0.00840 1.01574 184 C 19 px Val( 2p) 0.73704 -0.07566 185 C 19 px Ryd( 3p) 0.00482 0.72894 186 C 19 py Val( 2p) 0.67727 0.04487 187 C 19 py Ryd( 3p) 0.01577 0.77260 188 C 19 pz Val( 2p) 0.85430 -0.01816 189 C 19 pz Ryd( 3p) 0.01404 0.69367 190 C 19 dxy Ryd( 3d) 0.00513 1.72376 191 C 19 dxz Ryd( 3d) 0.00194 1.80053 192 C 19 dyz Ryd( 3d) 0.00408 2.05759 193 C 19 dx2y2 Ryd( 3d) 0.00290 1.85273 194 C 19 dz2 Ryd( 3d) 0.00361 1.88163 195 C 20 S Cor( 1S) 1.99914 -10.16894 196 C 20 S Val( 2S) 1.06244 -0.24638 197 C 20 S Ryd( 3S) 0.00081 1.53286 198 C 20 px Val( 2p) 1.16006 -0.09131 199 C 20 px Ryd( 3p) 0.00239 0.76406 200 C 20 py Val( 2p) 1.21427 -0.09431 201 C 20 py Ryd( 3p) 0.00387 0.88818 202 C 20 pz Val( 2p) 1.12452 -0.09849 203 C 20 pz Ryd( 3p) 0.00319 0.68771 204 C 20 dxy Ryd( 3d) 0.00059 1.95138 205 C 20 dxz Ryd( 3d) 0.00044 1.93034 206 C 20 dyz Ryd( 3d) 0.00041 1.91756 207 C 20 dx2y2 Ryd( 3d) 0.00078 1.98302 208 C 20 dz2 Ryd( 3d) 0.00074 1.88352 209 C 21 S Cor( 1S) 1.99916 -10.24178 210 C 21 S Val( 2S) 1.02976 -0.25170 211 C 21 S Ryd( 3S) 0.00175 1.35684 212 C 21 px Val( 2p) 1.10967 -0.08985 213 C 21 px Ryd( 3p) 0.00278 0.69953 214 C 21 py Val( 2p) 0.79413 -0.05185 215 C 21 py Ryd( 3p) 0.00480 0.70696 216 C 21 pz Val( 2p) 1.11886 -0.09018 217 C 21 pz Ryd( 3p) 0.00458 0.79436 218 C 21 dxy Ryd( 3d) 0.00148 1.85120 219 C 21 dxz Ryd( 3d) 0.00082 1.99662 220 C 21 dyz Ryd( 3d) 0.00168 1.88689 221 C 21 dx2y2 Ryd( 3d) 0.00161 1.77914 222 C 21 dz2 Ryd( 3d) 0.00088 1.85809 223 C 22 S Cor( 1S) 1.99928 -10.17441 224 C 22 S Val( 2S) 1.03368 -0.23394 225 C 22 S Ryd( 3S) 0.00072 1.45224 226 C 22 px Val( 2p) 1.14822 -0.08255 227 C 22 px Ryd( 3p) 0.00379 0.75873 228 C 22 py Val( 2p) 1.09956 -0.07666 229 C 22 py Ryd( 3p) 0.00306 0.73456 230 C 22 pz Val( 2p) 1.14537 -0.08122 231 C 22 pz Ryd( 3p) 0.00300 0.70347 232 C 22 dxy Ryd( 3d) 0.00085 1.98821 233 C 22 dxz Ryd( 3d) 0.00035 1.76040 234 C 22 dyz Ryd( 3d) 0.00069 1.98110 235 C 22 dx2y2 Ryd( 3d) 0.00063 1.86725 236 C 22 dz2 Ryd( 3d) 0.00076 1.97150 237 C 23 S Cor( 1S) 1.99926 -10.17701 238 C 23 S Val( 2S) 1.04236 -0.24681 239 C 23 S Ryd( 3S) 0.00087 1.43522 240 C 23 px Val( 2p) 1.04587 -0.08365 241 C 23 px Ryd( 3p) 0.00163 0.62832 242 C 23 py Val( 2p) 1.14575 -0.09154 243 C 23 py Ryd( 3p) 0.00235 0.64070 244 C 23 pz Val( 2p) 1.22369 -0.09831 245 C 23 pz Ryd( 3p) 0.00463 0.84820 246 C 23 dxy Ryd( 3d) 0.00076 1.90569 247 C 23 dxz Ryd( 3d) 0.00065 1.79236 248 C 23 dyz Ryd( 3d) 0.00073 2.08685 249 C 23 dx2y2 Ryd( 3d) 0.00059 1.85727 250 C 23 dz2 Ryd( 3d) 0.00049 1.87676 251 C 24 S Cor( 1S) 1.99927 -10.17298 252 C 24 S Val( 2S) 1.03082 -0.23553 253 C 24 S Ryd( 3S) 0.00074 1.45023 254 C 24 px Val( 2p) 1.13372 -0.08644 255 C 24 px Ryd( 3p) 0.00354 0.73241 256 C 24 py Val( 2p) 1.13073 -0.08517 257 C 24 py Ryd( 3p) 0.00329 0.75547 258 C 24 pz Val( 2p) 1.14188 -0.08467 259 C 24 pz Ryd( 3p) 0.00206 0.70693 260 C 24 dxy Ryd( 3d) 0.00086 2.04657 261 C 24 dxz Ryd( 3d) 0.00045 1.81579 262 C 24 dyz Ryd( 3d) 0.00090 1.98467 263 C 24 dx2y2 Ryd( 3d) 0.00042 1.77985 264 C 24 dz2 Ryd( 3d) 0.00073 1.93294 265 H 25 S Val( 1S) 0.71359 0.16309 266 H 25 S Ryd( 2S) 0.00539 0.64218 267 H 25 px Ryd( 2p) 0.00020 1.91379 268 H 25 py Ryd( 2p) 0.00078 2.26946 269 H 25 pz Ryd( 2p) 0.00021 1.91385 270 H 26 S Val( 1S) 0.77198 0.10494 271 H 26 S Ryd( 2S) 0.00218 0.47008 272 H 26 px Ryd( 2p) 0.00017 1.85370 273 H 26 py Ryd( 2p) 0.00031 1.93951 274 H 26 pz Ryd( 2p) 0.00065 2.18239 275 H 27 S Val( 1S) 0.78695 0.08935 276 H 27 S Ryd( 2S) 0.00266 0.53062 277 H 27 px Ryd( 2p) 0.00037 1.92006 278 H 27 py Ryd( 2p) 0.00017 1.79836 279 H 27 pz Ryd( 2p) 0.00070 2.20759 280 H 28 S Val( 1S) 0.76714 0.09408 281 H 28 S Ryd( 2S) 0.00215 0.46338 282 H 28 px Ryd( 2p) 0.00016 1.78245 283 H 28 py Ryd( 2p) 0.00046 2.06624 284 H 28 pz Ryd( 2p) 0.00053 2.08464 285 H 29 S Val( 1S) 0.74129 0.10977 286 H 29 S Ryd( 2S) 0.00252 0.55738 287 H 29 px Ryd( 2p) 0.00062 2.15672 288 H 29 py Ryd( 2p) 0.00022 1.94342 289 H 29 pz Ryd( 2p) 0.00042 1.96712 290 H 30 S Val( 1S) 0.77249 0.10356 291 H 30 S Ryd( 2S) 0.00138 0.43045 292 H 30 px Ryd( 2p) 0.00050 2.03789 293 H 30 py Ryd( 2p) 0.00025 1.87538 294 H 30 pz Ryd( 2p) 0.00042 1.96571 295 H 31 S Val( 1S) 0.75287 0.12750 296 H 31 S Ryd( 2S) 0.00313 0.53727 297 H 31 px Ryd( 2p) 0.00059 2.20177 298 H 31 py Ryd( 2p) 0.00038 1.95712 299 H 31 pz Ryd( 2p) 0.00018 1.84588 300 H 32 S Val( 1S) 0.76748 0.10305 301 H 32 S Ryd( 2S) 0.00237 0.46075 302 H 32 px Ryd( 2p) 0.00013 1.79593 303 H 32 py Ryd( 2p) 0.00034 1.96407 304 H 32 pz Ryd( 2p) 0.00065 2.16607 305 H 33 S Val( 1S) 0.76027 0.11044 306 H 33 S Ryd( 2S) 0.00190 0.45936 307 H 33 px Ryd( 2p) 0.00054 2.10373 308 H 33 py Ryd( 2p) 0.00039 2.00259 309 H 33 pz Ryd( 2p) 0.00020 1.83842 310 H 34 S Val( 1S) 0.77368 0.10210 311 H 34 S Ryd( 2S) 0.00263 0.52870 312 H 34 px Ryd( 2p) 0.00022 1.85601 313 H 34 py Ryd( 2p) 0.00029 1.93475 314 H 34 pz Ryd( 2p) 0.00061 2.14949 315 O 35 S Cor( 1S) 1.99971 -19.09825 316 O 35 S Val( 2S) 1.61558 -0.94857 317 O 35 S Ryd( 3S) 0.00124 2.16285 318 O 35 px Val( 2p) 1.75349 -0.38583 319 O 35 px Ryd( 3p) 0.00173 1.25649 320 O 35 py Val( 2p) 1.44244 -0.35806 321 O 35 py Ryd( 3p) 0.00093 1.57760 322 O 35 pz Val( 2p) 1.76295 -0.40260 323 O 35 pz Ryd( 3p) 0.00206 1.27723 324 O 35 dxy Ryd( 3d) 0.00040 2.96479 325 O 35 dxz Ryd( 3d) 0.00111 2.84334 326 O 35 dyz Ryd( 3d) 0.00145 3.14394 327 O 35 dx2y2 Ryd( 3d) 0.00047 2.99899 328 O 35 dz2 Ryd( 3d) 0.00109 2.88633 329 O 36 S Cor( 1S) 1.99974 -18.99379 330 O 36 S Val( 2S) 1.69075 -0.95730 331 O 36 S Ryd( 3S) 0.00084 2.20335 332 O 36 px Val( 2p) 1.54634 -0.29771 333 O 36 px Ryd( 3p) 0.00106 1.32516 334 O 36 py Val( 2p) 1.64818 -0.36734 335 O 36 py Ryd( 3p) 0.00084 1.30690 336 O 36 pz Val( 2p) 1.75855 -0.33714 337 O 36 pz Ryd( 3p) 0.00156 1.27951 338 O 36 dxy Ryd( 3d) 0.00144 2.95174 339 O 36 dxz Ryd( 3d) 0.00051 2.80077 340 O 36 dyz Ryd( 3d) 0.00126 3.23215 341 O 36 dx2y2 Ryd( 3d) 0.00095 3.13473 342 O 36 dz2 Ryd( 3d) 0.00098 2.93028 343 C 37 S Cor( 1S) 1.99927 -10.32034 344 C 37 S Val( 2S) 0.77349 -0.13272 345 C 37 S Ryd( 3S) 0.00840 0.95993 346 C 37 px Val( 2p) 0.71761 -0.01053 347 C 37 px Ryd( 3p) 0.01200 0.67380 348 C 37 py Val( 2p) 0.81125 -0.00902 349 C 37 py Ryd( 3p) 0.01033 0.71929 350 C 37 pz Val( 2p) 0.75380 -0.04787 351 C 37 pz Ryd( 3p) 0.01050 0.70057 352 C 37 dxy Ryd( 3d) 0.00446 1.88119 353 C 37 dxz Ryd( 3d) 0.00165 1.94665 354 C 37 dyz Ryd( 3d) 0.00373 1.75395 355 C 37 dx2y2 Ryd( 3d) 0.00367 1.91602 356 C 37 dz2 Ryd( 3d) 0.00434 1.67850 357 C 38 S Cor( 1S) 1.99919 -10.19225 358 C 38 S Val( 2S) 1.06622 -0.26890 359 C 38 S Ryd( 3S) 0.00078 1.48634 360 C 38 px Val( 2p) 1.23385 -0.11887 361 C 38 px Ryd( 3p) 0.00297 0.84562 362 C 38 py Val( 2p) 1.15167 -0.11907 363 C 38 py Ryd( 3p) 0.00352 0.70386 364 C 38 pz Val( 2p) 1.09889 -0.10406 365 C 38 pz Ryd( 3p) 0.00151 0.65286 366 C 38 dxy Ryd( 3d) 0.00034 1.90273 367 C 38 dxz Ryd( 3d) 0.00064 1.89105 368 C 38 dyz Ryd( 3d) 0.00078 1.83991 369 C 38 dx2y2 Ryd( 3d) 0.00061 1.92444 370 C 38 dz2 Ryd( 3d) 0.00059 1.88994 371 C 39 S Cor( 1S) 1.99917 -10.25308 372 C 39 S Val( 2S) 1.02757 -0.26232 373 C 39 S Ryd( 3S) 0.00176 1.33413 374 C 39 px Val( 2p) 0.89962 -0.07298 375 C 39 px Ryd( 3p) 0.00288 0.67549 376 C 39 py Val( 2p) 1.22134 -0.11860 377 C 39 py Ryd( 3p) 0.00535 0.88762 378 C 39 pz Val( 2p) 0.90224 -0.07469 379 C 39 pz Ryd( 3p) 0.00340 0.58157 380 C 39 dxy Ryd( 3d) 0.00113 2.03560 381 C 39 dxz Ryd( 3d) 0.00202 1.85001 382 C 39 dyz Ryd( 3d) 0.00098 1.78284 383 C 39 dx2y2 Ryd( 3d) 0.00090 1.78096 384 C 39 dz2 Ryd( 3d) 0.00159 1.86138 385 C 40 S Cor( 1S) 1.99929 -10.18727 386 C 40 S Val( 2S) 1.03554 -0.24754 387 C 40 S Ryd( 3S) 0.00068 1.42630 388 C 40 px Val( 2p) 1.23533 -0.10396 389 C 40 px Ryd( 3p) 0.00513 0.85958 390 C 40 py Val( 2p) 1.12926 -0.09200 391 C 40 py Ryd( 3p) 0.00300 0.65259 392 C 40 pz Val( 2p) 1.02764 -0.08212 393 C 40 pz Ryd( 3p) 0.00152 0.63893 394 C 40 dxy Ryd( 3d) 0.00074 2.03115 395 C 40 dxz Ryd( 3d) 0.00056 1.83870 396 C 40 dyz Ryd( 3d) 0.00064 1.85429 397 C 40 dx2y2 Ryd( 3d) 0.00040 1.81845 398 C 40 dz2 Ryd( 3d) 0.00097 1.92420 399 C 41 S Cor( 1S) 1.99926 -10.18194 400 C 41 S Val( 2S) 1.04243 -0.25166 401 C 41 S Ryd( 3S) 0.00087 1.42825 402 C 41 px Val( 2p) 1.13865 -0.09280 403 C 41 px Ryd( 3p) 0.00239 0.70049 404 C 41 py Val( 2p) 1.18462 -0.09930 405 C 41 py Ryd( 3p) 0.00417 0.76893 406 C 41 pz Val( 2p) 1.09081 -0.09566 407 C 41 pz Ryd( 3p) 0.00218 0.63367 408 C 41 dxy Ryd( 3d) 0.00065 1.89509 409 C 41 dxz Ryd( 3d) 0.00073 1.94198 410 C 41 dyz Ryd( 3d) 0.00057 1.87937 411 C 41 dx2y2 Ryd( 3d) 0.00070 1.91300 412 C 41 dz2 Ryd( 3d) 0.00059 1.86958 413 C 42 S Cor( 1S) 1.99925 -10.17206 414 C 42 S Val( 2S) 1.03221 -0.23648 415 C 42 S Ryd( 3S) 0.00078 1.46814 416 C 42 px Val( 2p) 1.14311 -0.08441 417 C 42 px Ryd( 3p) 0.00156 0.68129 418 C 42 py Val( 2p) 1.06113 -0.07611 419 C 42 py Ryd( 3p) 0.00206 0.67061 420 C 42 pz Val( 2p) 1.21092 -0.09700 421 C 42 pz Ryd( 3p) 0.00583 0.85198 422 C 42 dxy Ryd( 3d) 0.00095 1.97666 423 C 42 dxz Ryd( 3d) 0.00043 1.81233 424 C 42 dyz Ryd( 3d) 0.00048 1.83818 425 C 42 dx2y2 Ryd( 3d) 0.00072 1.86139 426 C 42 dz2 Ryd( 3d) 0.00070 2.07930 427 H 43 S Val( 1S) 0.73652 0.11466 428 H 43 S Ryd( 2S) 0.00232 0.46477 429 H 43 px Ryd( 2p) 0.00039 1.97326 430 H 43 py Ryd( 2p) 0.00044 2.04755 431 H 43 pz Ryd( 2p) 0.00028 1.88786 432 H 44 S Val( 1S) 0.77232 0.09373 433 H 44 S Ryd( 2S) 0.00230 0.45768 434 H 44 px Ryd( 2p) 0.00054 2.10369 435 H 44 py Ryd( 2p) 0.00033 1.96464 436 H 44 pz Ryd( 2p) 0.00025 1.85760 437 H 45 S Val( 1S) 0.80275 0.06150 438 H 45 S Ryd( 2S) 0.00262 0.48983 439 H 45 px Ryd( 2p) 0.00039 1.98645 440 H 45 py Ryd( 2p) 0.00062 2.10271 441 H 45 pz Ryd( 2p) 0.00021 1.76569 442 H 46 S Val( 1S) 0.76879 0.08719 443 H 46 S Ryd( 2S) 0.00222 0.45813 444 H 46 px Ryd( 2p) 0.00050 2.07397 445 H 46 py Ryd( 2p) 0.00025 1.90086 446 H 46 pz Ryd( 2p) 0.00040 1.94703 447 H 47 S Val( 1S) 0.75521 0.07998 448 H 47 S Ryd( 2S) 0.00161 0.48927 449 H 47 px Ryd( 2p) 0.00076 2.24237 450 H 47 py Ryd( 2p) 0.00024 1.82440 451 H 47 pz Ryd( 2p) 0.00022 1.85351 452 H 48 S Val( 1S) 0.77225 0.09305 453 H 48 S Ryd( 2S) 0.00142 0.41978 454 H 48 px Ryd( 2p) 0.00031 1.94766 455 H 48 py Ryd( 2p) 0.00070 2.14037 456 H 48 pz Ryd( 2p) 0.00014 1.74164 457 H 49 S Val( 1S) 0.75780 0.10838 458 H 49 S Ryd( 2S) 0.00197 0.46720 459 H 49 px Ryd( 2p) 0.00062 2.16077 460 H 49 py Ryd( 2p) 0.00035 1.94593 461 H 49 pz Ryd( 2p) 0.00017 1.82312 462 H 50 S Val( 1S) 0.76352 0.10292 463 H 50 S Ryd( 2S) 0.00245 0.48072 464 H 50 px Ryd( 2p) 0.00019 1.84003 465 H 50 py Ryd( 2p) 0.00068 2.21089 466 H 50 pz Ryd( 2p) 0.00024 1.87675 467 H 51 S Val( 1S) 0.75700 0.11180 468 H 51 S Ryd( 2S) 0.00179 0.46203 469 H 51 px Ryd( 2p) 0.00019 1.85839 470 H 51 py Ryd( 2p) 0.00017 1.82406 471 H 51 pz Ryd( 2p) 0.00077 2.27802 472 H 52 S Val( 1S) 0.74633 0.13452 473 H 52 S Ryd( 2S) 0.00358 0.67838 474 H 52 px Ryd( 2p) 0.00064 2.18531 475 H 52 py Ryd( 2p) 0.00032 1.92138 476 H 52 pz Ryd( 2p) 0.00024 1.90980 477 O 53 S Cor( 1S) 1.99972 -19.10797 478 O 53 S Val( 2S) 1.61677 -0.95577 479 O 53 S Ryd( 3S) 0.00133 2.13055 480 O 53 px Val( 2p) 1.57221 -0.37344 481 O 53 px Ryd( 3p) 0.00098 1.44736 482 O 53 py Val( 2p) 1.71386 -0.41087 483 O 53 py Ryd( 3p) 0.00190 1.30644 484 O 53 pz Val( 2p) 1.67950 -0.38419 485 O 53 pz Ryd( 3p) 0.00194 1.34958 486 O 53 dxy Ryd( 3d) 0.00121 3.03257 487 O 53 dxz Ryd( 3d) 0.00063 3.01343 488 O 53 dyz Ryd( 3d) 0.00109 2.87178 489 O 53 dx2y2 Ryd( 3d) 0.00093 2.97341 490 O 53 dz2 Ryd( 3d) 0.00061 2.88304 491 O 54 S Cor( 1S) 1.99975 -18.99455 492 O 54 S Val( 2S) 1.69145 -0.96044 493 O 54 S Ryd( 3S) 0.00095 2.12397 494 O 54 px Val( 2p) 1.55969 -0.34408 495 O 54 px Ryd( 3p) 0.00071 1.25682 496 O 54 py Val( 2p) 1.83498 -0.33118 497 O 54 py Ryd( 3p) 0.00224 1.34809 498 O 54 pz Val( 2p) 1.51872 -0.32638 499 O 54 pz Ryd( 3p) 0.00067 1.17749 500 O 54 dxy Ryd( 3d) 0.00101 2.94850 501 O 54 dxz Ryd( 3d) 0.00112 3.27280 502 O 54 dyz Ryd( 3d) 0.00073 2.88532 503 O 54 dx2y2 Ryd( 3d) 0.00098 2.99964 504 O 54 dz2 Ryd( 3d) 0.00159 2.92928 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 0.86089 1.99924 3.07984 0.06003 5.13911 C 2 -0.00665 1.99898 3.98774 0.01993 6.00665 C 3 0.85736 1.99924 3.08556 0.05785 5.14264 C 4 -0.00450 1.99897 3.98552 0.02001 6.00450 O 5 -0.58268 1.99972 6.57085 0.01211 8.58268 O 6 -0.58419 1.99978 6.57417 0.01024 8.58419 O 7 -0.57610 1.99971 6.56422 0.01216 8.57610 O 8 -0.60506 1.99977 6.59524 0.01005 8.60506 C 9 -0.65344 1.99934 4.64265 0.01144 6.65344 H 10 0.23190 0.00000 0.76473 0.00337 0.76810 H 11 0.24467 0.00000 0.75232 0.00301 0.75533 H 12 0.23555 0.00000 0.76176 0.00268 0.76445 C 13 -0.65904 1.99933 4.64794 0.01177 6.65904 H 14 0.22977 0.00000 0.76692 0.00332 0.77023 H 15 0.24195 0.00000 0.75515 0.00290 0.75805 H 16 0.25093 0.00000 0.74584 0.00322 0.74907 H 17 0.25262 0.00000 0.74099 0.00640 0.74738 H 18 0.25314 0.00000 0.74097 0.00588 0.74686 C 19 0.88994 1.99925 3.05010 0.06070 5.11006 C 20 -0.57365 1.99914 4.56128 0.01323 6.57365 C 21 -0.07197 1.99916 4.05242 0.02039 6.07197 C 22 -0.43997 1.99928 4.42683 0.01386 6.43997 C 23 -0.46963 1.99926 4.45767 0.01270 6.46963 C 24 -0.44941 1.99927 4.43715 0.01299 6.44941 H 25 0.27983 0.00000 0.71359 0.00658 0.72017 H 26 0.22471 0.00000 0.77198 0.00332 0.77529 H 27 0.20915 0.00000 0.78695 0.00390 0.79085 H 28 0.22956 0.00000 0.76714 0.00330 0.77044 H 29 0.25493 0.00000 0.74129 0.00378 0.74507 H 30 0.22496 0.00000 0.77249 0.00255 0.77504 H 31 0.24285 0.00000 0.75287 0.00428 0.75715 H 32 0.22903 0.00000 0.76748 0.00349 0.77097 H 33 0.23669 0.00000 0.76027 0.00303 0.76331 H 34 0.22257 0.00000 0.77368 0.00375 0.77743 O 35 -0.58465 1.99971 6.57446 0.01048 8.58465 O 36 -0.65301 1.99974 6.64381 0.00946 8.65301 C 37 0.88551 1.99927 3.05614 0.05908 5.11449 C 38 -0.56157 1.99919 4.55064 0.01174 6.56157 C 39 -0.06994 1.99917 4.05077 0.02000 6.06994 C 40 -0.44070 1.99929 4.42776 0.01365 6.44070 C 41 -0.46861 1.99926 4.45651 0.01285 6.46861 C 42 -0.46016 1.99925 4.44738 0.01353 6.46016 H 43 0.26005 0.00000 0.73652 0.00343 0.73995 H 44 0.22425 0.00000 0.77232 0.00343 0.77575 H 45 0.19341 0.00000 0.80275 0.00384 0.80659 H 46 0.22784 0.00000 0.76879 0.00337 0.77216 H 47 0.24195 0.00000 0.75521 0.00284 0.75805 H 48 0.22516 0.00000 0.77225 0.00258 0.77484 H 49 0.23910 0.00000 0.75780 0.00310 0.76090 H 50 0.23292 0.00000 0.76352 0.00356 0.76708 H 51 0.24008 0.00000 0.75700 0.00291 0.75992 H 52 0.24890 0.00000 0.74633 0.00477 0.75110 O 53 -0.59268 1.99972 6.58233 0.01063 8.59268 O 54 -0.61457 1.99975 6.60483 0.00999 8.61457 ======================================================================= * Total * 0.00000 51.98379 147.38276 0.63344 200.00000 Natural Population -------------------------------------------------------- Core 51.98379 ( 99.9688% of 52) Valence 147.38276 ( 99.5829% of 148) Natural Minimal Basis 199.36656 ( 99.6833% of 200) Natural Rydberg Basis 0.63344 ( 0.3167% 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( 2.32)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 2.99)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.70)2p( 4.88)3d( 0.01) O 7 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.90)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.76) 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( 0.76) H 16 1S( 0.75) H 17 1S( 0.74)2S( 0.01) H 18 1S( 0.74) C 19 [core]2S( 0.78)2p( 2.27)3S( 0.01)3p( 0.03)3d( 0.02) C 20 [core]2S( 1.06)2p( 3.50)3p( 0.01) C 21 [core]2S( 1.03)2p( 3.02)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( 3.42)3p( 0.01) C 24 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 25 1S( 0.71)2S( 0.01) H 26 1S( 0.77) H 27 1S( 0.79) H 28 1S( 0.77) H 29 1S( 0.74) H 30 1S( 0.77) H 31 1S( 0.75) 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( 4.95)3d( 0.01) C 37 [core]2S( 0.77)2p( 2.28)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( 3.41)3p( 0.01) C 42 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 43 1S( 0.74) H 44 1S( 0.77) H 45 1S( 0.80) H 46 1S( 0.77) H 47 1S( 0.76) H 48 1S( 0.77) H 49 1S( 0.76) H 50 1S( 0.76) H 51 1S( 0.76) H 52 1S( 0.75) O 53 [core]2S( 1.62)2p( 4.97) O 54 [core]2S( 1.69)2p( 4.91)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) 1.90 196.03652 3.96348 26 61 0 13 12 7 0.75 2(2) 1.90 196.16346 3.83654 26 62 0 12 14 8 0.15 3(3) 1.90 195.31545 4.68455 26 63 0 11 12 8 1.02 4(4) 1.90 195.96489 4.03511 26 62 0 12 13 8 0.15 5(5) 1.90 195.31545 4.68455 26 63 0 11 12 8 1.02 6(6) 1.90 195.96489 4.03511 26 62 0 12 13 8 0.15 7(7) 1.90 195.31545 4.68455 26 63 0 11 12 8 1.02 8(8) 1.90 195.96489 4.03511 26 62 0 12 13 8 0.15 9(9) 1.90 195.31545 4.68455 26 63 0 11 12 8 1.02 10(1) 1.80 196.79458 3.20542 26 59 0 15 3 8 0.15 11(2) 1.80 196.24823 3.75177 26 60 0 14 3 8 0.75 12(3) 1.80 196.29247 3.70753 26 60 0 14 3 9 0.15 13(4) 1.80 196.24823 3.75177 26 60 0 14 3 8 0.75 14(5) 1.80 196.29247 3.70753 26 60 0 14 3 9 0.15 15(6) 1.80 196.24823 3.75177 26 60 0 14 3 8 0.75 16(7) 1.80 196.29247 3.70753 26 60 0 14 3 9 0.15 17(8) 1.80 196.24823 3.75177 26 60 0 14 3 8 0.75 18(9) 1.80 196.29247 3.70753 26 60 0 14 3 9 0.15 19(1) 1.70 197.26315 2.73685 26 58 0 16 0 7 0.15 20(2) 1.70 197.26315 2.73685 26 58 0 16 0 7 0.15 21(1) 1.60 197.26315 2.73685 26 58 0 16 0 7 0.15 22(2) 1.60 197.26315 2.73685 26 58 0 16 0 7 0.15 23(1) 1.50 195.99962 4.00038 26 58 0 16 2 8 0.75 24(2) 1.50 197.26315 2.73685 26 58 0 16 0 7 0.15 25(3) 1.50 195.99962 4.00038 26 58 0 16 2 8 0.75 26(4) 1.50 197.26315 2.73685 26 58 0 16 0 7 0.15 27(1) 1.60 197.26315 2.73685 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 145.27936 ( 98.162% of 148) ================== ============================ Total Lewis 197.26315 ( 98.632% of 200) ----------------------------------------------------- Valence non-Lewis 2.27205 ( 1.136% of 200) Rydberg non-Lewis 0.46480 ( 0.232% of 200) ================== ============================ Total non-Lewis 2.73685 ( 1.368% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98368) BD ( 1) C 1 - C 4 ( 48.00%) 0.6929* C 1 s( 39.10%)p 1.56( 60.84%)d 0.00( 0.06%) 0.0001 0.6242 -0.0368 0.1673 0.0050 -0.2527 0.0190 0.7184 -0.0110 -0.0046 0.0040 -0.0178 -0.0023 0.0165 ( 52.00%) 0.7211* C 4 s( 26.73%)p 2.74( 73.20%)d 0.00( 0.07%) 0.0001 0.5170 -0.0059 -0.1326 0.0017 0.2619 0.0171 -0.8034 0.0053 -0.0026 0.0080 -0.0105 0.0003 0.0220 2. (1.99220) BD ( 1) C 1 - O 7 ( 30.04%) 0.5481* C 1 s( 27.37%)p 2.64( 72.30%)d 0.01( 0.32%) -0.0001 0.5231 0.0119 -0.3779 -0.0106 -0.5243 0.0011 -0.5500 -0.0530 0.0281 0.0234 0.0419 -0.0107 -0.0030 ( 69.96%) 0.8364* O 7 s( 33.41%)p 1.99( 66.51%)d 0.00( 0.07%) -0.0001 0.5780 0.0036 0.3491 0.0048 0.5411 0.0108 0.5003 -0.0047 0.0091 0.0140 0.0185 -0.0020 0.0111 3. (1.99427) BD ( 1) C 1 - O 8 ( 33.11%) 0.5754* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) -0.0003 0.5749 0.0523 0.1905 0.0051 0.7378 0.0497 -0.2838 -0.0357 0.0124 -0.0087 -0.0238 -0.0273 -0.0153 ( 66.89%) 0.8179* O 8 s( 44.17%)p 1.26( 55.74%)d 0.00( 0.09%) 0.0000 0.6644 0.0167 -0.1268 -0.0044 -0.7048 -0.0182 0.2103 0.0041 0.0085 -0.0042 -0.0140 -0.0211 -0.0123 4. (1.98805) BD ( 2) C 1 - O 8 ( 30.69%) 0.5540* C 1 s( 0.04%)p99.99( 99.40%)d15.02( 0.56%) 0.0000 -0.0182 0.0064 0.8867 -0.0359 -0.3340 0.0106 -0.3079 0.0038 0.0559 -0.0240 -0.0169 0.0380 0.0134 ( 69.31%) 0.8325* O 8 s( 0.05%)p99.99( 99.79%)d 2.95( 0.15%) -0.0000 -0.0228 -0.0007 0.8913 0.0064 -0.2860 0.0012 -0.3487 -0.0022 -0.0299 0.0141 0.0090 -0.0178 -0.0068 5. (1.98439) BD ( 1) C 2 - C 3 ( 52.11%) 0.7218* C 2 s( 26.82%)p 2.73( 73.11%)d 0.00( 0.07%) 0.0001 0.5178 -0.0061 0.6198 -0.0081 -0.3410 -0.0175 0.4799 0.0006 -0.0111 0.0191 -0.0091 0.0107 0.0012 ( 47.89%) 0.6921* C 3 s( 38.98%)p 1.56( 60.95%)d 0.00( 0.06%) 0.0001 0.6233 -0.0371 -0.5420 0.0076 0.3126 -0.0229 -0.4663 0.0063 -0.0161 0.0128 -0.0138 0.0050 -0.0010 6. (1.98027) BD ( 1) C 2 - O 7 ( 30.42%) 0.5515* C 2 s( 18.04%)p 4.53( 81.65%)d 0.02( 0.31%) -0.0002 0.4242 0.0221 0.3248 -0.0058 0.7782 0.0156 -0.3221 -0.0367 0.0335 -0.0102 -0.0246 -0.0275 -0.0217 ( 69.58%) 0.8342* O 7 s( 28.85%)p 2.46( 71.08%)d 0.00( 0.07%) -0.0002 0.5372 -0.0002 -0.2997 -0.0059 -0.7051 -0.0002 0.3516 -0.0113 0.0072 -0.0060 -0.0209 -0.0113 0.0061 7. (1.97964) BD ( 1) C 2 - C 13 ( 52.18%) 0.7223* C 2 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.04%) -0.0001 0.5534 0.0170 -0.2237 -0.0052 -0.4757 0.0195 -0.6453 0.0032 0.0023 0.0065 0.0149 -0.0046 0.0080 ( 47.82%) 0.6915* C 13 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0005 0.5293 0.0179 0.2503 -0.0042 0.4925 0.0151 0.6430 0.0058 0.0063 0.0086 0.0164 -0.0046 0.0085 8. (1.96173) BD ( 1) C 2 - H 18 ( 63.10%) 0.7943* C 2 s( 24.51%)p 3.08( 75.45%)d 0.00( 0.04%) 0.0002 -0.4947 0.0183 0.6776 0.0093 -0.2192 0.0039 -0.4970 0.0174 0.0072 0.0145 -0.0061 -0.0063 -0.0063 ( 36.90%) 0.6075* H 18 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0074 -0.0294 0.0107 0.0168 9. (1.99197) BD ( 1) C 3 - O 5 ( 29.91%) 0.5469* C 3 s( 27.18%)p 2.67( 72.49%)d 0.01( 0.33%) 0.0001 -0.5213 -0.0107 -0.4688 -0.0413 -0.5098 0.0092 -0.4925 -0.0302 -0.0363 -0.0221 -0.0371 0.0094 0.0021 ( 70.09%) 0.8372* O 5 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.07%) 0.0001 -0.5743 -0.0035 0.4392 -0.0043 0.5265 0.0130 0.4462 0.0004 -0.0139 -0.0186 -0.0127 -0.0061 -0.0012 10. (1.99458) BD ( 1) C 3 - O 6 ( 33.19%) 0.5761* C 3 s( 33.33%)p 1.99( 66.49%)d 0.01( 0.18%) 0.0003 -0.5749 -0.0532 -0.2226 -0.0219 0.7819 0.0529 0.0153 -0.0201 0.0189 0.0036 0.0015 0.0312 0.0210 ( 66.81%) 0.8174* O 6 s( 43.55%)p 1.29( 56.36%)d 0.00( 0.09%) -0.0000 -0.6597 -0.0181 0.0550 0.0012 -0.7416 -0.0195 0.1010 0.0005 0.0058 0.0013 0.0052 0.0250 0.0145 11. (1.98939) BD ( 2) C 3 - O 6 ( 31.49%) 0.5612* C 3 s( 0.31%)p99.99( 99.14%)d 1.74( 0.55%) 0.0000 -0.0560 -0.0035 0.6566 -0.0201 0.1599 0.0059 -0.7306 0.0231 -0.0483 -0.0057 0.0529 0.0176 0.0004 ( 68.51%) 0.8277* O 6 s( 0.41%)p99.99( 99.43%)d 0.39( 0.16%) -0.0000 -0.0641 -0.0013 0.7001 0.0047 0.0122 -0.0018 -0.7099 -0.0060 0.0272 0.0038 -0.0280 -0.0060 0.0045 12. (1.98162) BD ( 1) C 4 - O 5 ( 30.78%) 0.5548* C 4 s( 18.51%)p 4.38( 81.18%)d 0.02( 0.30%) -0.0002 0.4297 0.0231 0.2324 0.0260 -0.8684 -0.0205 -0.0461 0.0231 -0.0204 -0.0023 0.0108 -0.0430 -0.0248 ( 69.22%) 0.8320* O 5 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.07%) -0.0001 0.5393 -0.0001 -0.2703 0.0076 0.7968 0.0002 0.0193 0.0095 -0.0194 0.0060 -0.0066 -0.0093 -0.0125 13. (1.97951) BD ( 1) C 4 - C 9 ( 51.92%) 0.7205* C 4 s( 30.41%)p 2.29( 69.55%)d 0.00( 0.04%) -0.0001 0.5512 0.0170 0.6093 -0.0083 0.4155 -0.0172 0.3890 0.0070 0.0132 0.0109 0.0055 0.0058 -0.0034 ( 48.08%) 0.6934* C 9 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.05%) 0.0005 0.5322 0.0170 -0.6014 -0.0091 -0.4355 -0.0129 -0.4054 0.0055 0.0139 0.0128 0.0087 0.0047 -0.0036 14. (1.96030) BD ( 1) C 4 - H 17 ( 63.08%) 0.7942* C 4 s( 24.37%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0002 -0.4933 0.0191 0.7451 -0.0129 -0.0205 -0.0025 -0.4472 -0.0139 0.0006 0.0098 0.0006 -0.0153 0.0058 ( 36.92%) 0.6076* H 17 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0075 -0.0301 0.0030 0.0184 15. (1.98741) BD ( 1) C 9 - H 10 ( 61.72%) 0.7856* C 9 s( 23.88%)p 3.19( 76.10%)d 0.00( 0.03%) 0.0000 0.4886 -0.0058 0.7561 0.0071 -0.0453 0.0097 -0.4323 0.0172 -0.0021 -0.0130 0.0015 0.0092 -0.0009 ( 38.28%) 0.6187* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0272 0.0011 0.0147 16. (1.97942) BD ( 1) C 9 - H 11 ( 62.09%) 0.7880* C 9 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) 0.0000 0.4888 -0.0046 -0.2247 0.0161 0.8395 0.0022 0.0721 0.0086 -0.0102 -0.0003 0.0007 -0.0101 -0.0079 ( 37.91%) 0.6157* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0005 0.0071 -0.0306 -0.0013 17. (1.98481) BD ( 1) C 9 - H 12 ( 61.77%) 0.7859* C 9 s( 23.88%)p 3.19( 76.09%)d 0.00( 0.03%) 0.0000 0.4887 -0.0029 0.1232 0.0117 -0.3205 0.0125 0.8017 -0.0040 -0.0009 0.0012 -0.0107 -0.0035 0.0120 ( 38.23%) 0.6183* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 -0.0054 0.0116 -0.0281 18. (1.98656) BD ( 1) C 13 - H 14 ( 61.59%) 0.7848* C 13 s( 23.76%)p 3.21( 76.22%)d 0.00( 0.03%) 0.0000 0.4874 -0.0060 0.6587 -0.0148 -0.1298 -0.0092 -0.5576 -0.0114 -0.0025 -0.0133 0.0022 0.0087 -0.0011 ( 38.41%) 0.6197* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 -0.0226 0.0050 0.0204 19. (1.97823) BD ( 1) C 13 - H 15 ( 61.93%) 0.7870* C 13 s( 23.55%)p 3.24( 76.42%)d 0.00( 0.03%) -0.0000 0.4853 -0.0048 -0.2598 -0.0028 -0.7790 -0.0048 0.2990 -0.0185 0.0064 -0.0038 -0.0117 -0.0089 -0.0023 ( 38.07%) 0.6170* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 0.0076 0.0289 -0.0097 20. (1.98486) BD ( 1) C 13 - H 16 ( 62.62%) 0.7913* C 13 s( 24.64%)p 3.06( 75.33%)d 0.00( 0.03%) -0.0000 -0.4964 0.0032 0.6597 -0.0059 -0.3644 0.0154 0.4301 0.0059 0.0100 -0.0086 0.0063 -0.0047 0.0046 ( 37.38%) 0.6114* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 -0.0252 0.0133 -0.0148 21. (1.98696) BD ( 1) C 19 - C 20 ( 48.73%) 0.6980* C 19 s( 41.41%)p 1.41( 58.54%)d 0.00( 0.05%) 0.0001 0.6423 -0.0393 -0.2439 0.0030 0.1110 -0.0347 -0.7158 0.0055 -0.0050 0.0091 -0.0087 0.0029 0.0174 ( 51.27%) 0.7161* C 20 s( 25.14%)p 2.97( 74.80%)d 0.00( 0.06%) 0.0002 0.5014 0.0055 0.2412 0.0086 -0.0966 -0.0181 0.8246 0.0047 -0.0026 0.0111 -0.0030 0.0034 0.0206 22. (1.99296) BD ( 1) C 19 - O 35 ( 29.82%) 0.5460* C 19 s( 26.51%)p 2.76( 73.16%)d 0.01( 0.33%) 0.0001 -0.5146 -0.0159 -0.3570 -0.0229 -0.6401 -0.0127 -0.4375 -0.0483 -0.0302 -0.0153 -0.0397 0.0197 0.0141 ( 70.18%) 0.8378* O 35 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0001 -0.5844 -0.0020 0.3363 0.0020 0.6140 0.0085 0.4093 -0.0029 -0.0120 -0.0129 -0.0188 0.0041 -0.0046 23. (1.99434) BD ( 1) C 19 - O 36 ( 32.55%) 0.5705* C 19 s( 31.93%)p 2.13( 67.86%)d 0.01( 0.21%) -0.0002 0.5624 0.0551 -0.0074 -0.0065 -0.7201 -0.0446 0.3951 0.0427 -0.0024 -0.0035 -0.0357 -0.0276 -0.0068 ( 67.45%) 0.8213* O 36 s( 44.78%)p 1.23( 55.13%)d 0.00( 0.09%) 0.0000 0.6690 0.0156 0.0878 0.0001 0.6416 0.0147 -0.3630 -0.0076 0.0036 -0.0040 -0.0215 -0.0181 -0.0056 24. (1.98656) BD ( 2) C 19 - O 36 ( 29.12%) 0.5396* C 19 s( 0.07%)p99.99( 99.33%)d 9.02( 0.60%) 0.0000 -0.0252 -0.0058 0.8972 -0.0412 -0.2301 0.0234 -0.3649 0.0032 -0.0596 0.0347 0.0156 -0.0214 -0.0235 ( 70.88%) 0.8419* O 36 s( 0.07%)p99.99( 99.79%)d 1.94( 0.14%) 0.0000 -0.0268 -0.0004 0.8909 0.0026 -0.2900 -0.0009 -0.3464 -0.0016 0.0282 -0.0173 -0.0061 0.0117 0.0113 25. (1.97261) BD ( 1) C 20 - C 22 ( 50.94%) 0.7137* C 20 s( 27.83%)p 2.59( 72.13%)d 0.00( 0.04%) 0.0001 0.5275 0.0074 -0.6072 -0.0108 0.5886 -0.0077 -0.0740 -0.0236 -0.0180 -0.0022 0.0012 -0.0024 -0.0070 ( 49.06%) 0.7004* C 22 s( 26.69%)p 2.74( 73.26%)d 0.00( 0.05%) 0.0004 0.5166 0.0070 0.6378 -0.0031 -0.5580 -0.0142 0.1172 -0.0234 -0.0191 0.0056 -0.0033 0.0035 -0.0090 26. (1.97287) BD ( 1) C 20 - H 25 ( 64.30%) 0.8019* C 20 s( 24.60%)p 3.06( 75.38%)d 0.00( 0.02%) 0.0002 -0.4959 0.0017 0.2716 -0.0138 0.7634 -0.0125 0.3112 0.0055 -0.0064 -0.0010 -0.0066 0.0107 0.0054 ( 35.70%) 0.5975* H 25 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0059 -0.0107 -0.0308 -0.0108 27. (1.96009) BD ( 1) C 20 - H 29 ( 62.56%) 0.7909* C 20 s( 22.36%)p 3.47( 77.60%)d 0.00( 0.03%) -0.0002 0.4729 -0.0075 0.7060 -0.0043 0.2453 -0.0217 -0.4654 -0.0174 0.0086 -0.0075 -0.0043 0.0116 -0.0065 ( 37.44%) 0.6119* H 29 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0026 -0.0257 -0.0048 0.0198 28. (1.98744) BD ( 1) C 21 - C 23 ( 49.71%) 0.7050* C 21 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.04%) 0.0002 0.5553 0.0028 -0.7137 0.0115 0.4214 0.0273 -0.0578 0.0055 -0.0149 0.0018 -0.0011 0.0100 -0.0103 ( 50.29%) 0.7092* C 23 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0002 0.5177 0.0107 0.7098 0.0171 -0.4699 0.0116 0.0793 0.0087 -0.0174 0.0028 -0.0015 0.0070 -0.0120 29. (1.98623) BD ( 1) C 21 - H 27 ( 60.95%) 0.7807* C 21 s( 25.59%)p 2.91( 74.37%)d 0.00( 0.03%) -0.0000 0.5056 -0.0178 0.3519 0.0274 -0.1767 0.0151 -0.7665 0.0129 -0.0027 -0.0103 0.0084 0.0027 0.0124 ( 39.05%) 0.6249* H 27 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0041 -0.0164 0.0059 0.0274 30. (1.98261) BD ( 1) C 21 - H 30 ( 61.37%) 0.7834* C 21 s( 24.63%)p 3.06( 75.33%)d 0.00( 0.04%) -0.0001 0.4963 0.0032 0.5823 0.0001 0.4029 -0.0254 0.5011 -0.0101 0.0086 0.0122 0.0099 0.0065 0.0017 ( 38.63%) 0.6215* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 -0.0223 -0.0145 -0.0175 31. (1.98789) BD ( 1) C 21 - O 35 ( 30.20%) 0.5496* C 21 s( 18.89%)p 4.28( 80.79%)d 0.02( 0.31%) 0.0000 0.4339 0.0257 -0.1615 0.0187 -0.7901 -0.0199 0.3939 0.0406 0.0165 -0.0069 -0.0356 -0.0371 -0.0128 ( 69.80%) 0.8354* O 35 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.06%) -0.0002 0.5474 0.0014 0.1325 0.0093 0.7188 0.0043 -0.4065 0.0122 0.0007 0.0003 -0.0212 -0.0117 0.0072 32. (1.98495) BD ( 1) C 22 - C 24 ( 49.83%) 0.7059* C 22 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0003 0.5287 0.0073 -0.0624 -0.0255 0.5526 0.0087 0.6403 -0.0053 -0.0017 -0.0003 0.0175 -0.0071 0.0075 ( 50.17%) 0.7083* C 24 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.04%) 0.0002 0.5279 0.0062 0.1084 -0.0295 -0.5465 -0.0002 -0.6399 -0.0101 -0.0035 -0.0044 0.0179 -0.0062 0.0062 33. (1.98027) BD ( 1) C 22 - H 26 ( 61.40%) 0.7836* C 22 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) 0.0001 -0.4745 0.0069 -0.1336 0.0154 -0.4339 0.0091 0.7536 0.0045 -0.0032 0.0043 0.0124 0.0042 -0.0106 ( 38.60%) 0.6213* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0031 0.0031 0.0144 -0.0274 34. (1.97792) BD ( 1) C 22 - H 31 ( 62.28%) 0.7892* C 22 s( 22.75%)p 3.39( 77.22%)d 0.00( 0.03%) 0.0001 -0.4770 0.0048 0.7553 -0.0059 0.4402 -0.0100 0.0873 0.0132 -0.0136 -0.0014 -0.0007 -0.0079 0.0080 ( 37.72%) 0.6142* H 31 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0036 -0.0263 -0.0174 -0.0043 35. (1.98233) BD ( 1) C 23 - C 24 ( 50.39%) 0.7098* C 23 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) 0.0003 0.5304 0.0064 -0.6796 -0.0161 -0.4726 0.0192 -0.1797 0.0075 0.0149 0.0066 0.0046 0.0029 -0.0096 ( 49.61%) 0.7044* C 24 s( 27.41%)p 2.65( 72.54%)d 0.00( 0.05%) 0.0003 0.5235 0.0075 0.6973 -0.0124 0.4627 0.0260 0.1551 0.0120 0.0157 0.0051 0.0045 0.0080 -0.0100 36. (1.97365) BD ( 1) C 23 - H 28 ( 61.50%) 0.7842* C 23 s( 22.33%)p 3.48( 77.64%)d 0.00( 0.03%) -0.0001 0.4725 -0.0084 0.1219 -0.0044 0.5973 0.0117 -0.6359 0.0149 0.0047 -0.0051 -0.0147 -0.0054 0.0052 ( 38.50%) 0.6205* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 -0.0030 -0.0220 0.0221 37. (1.97972) BD ( 1) C 23 - H 32 ( 61.60%) 0.7848* C 23 s( 22.67%)p 3.41( 77.30%)d 0.00( 0.03%) -0.0001 0.4761 -0.0054 -0.1354 0.0016 0.4453 0.0083 0.7457 -0.0158 -0.0023 -0.0038 0.0123 -0.0039 0.0109 ( 38.40%) 0.6197* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0031 0.0050 -0.0165 -0.0259 38. (1.97688) BD ( 1) C 24 - H 33 ( 61.86%) 0.7865* C 24 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) 0.0001 -0.4754 0.0009 0.6726 -0.0020 -0.5369 0.0128 0.1808 -0.0130 0.0144 -0.0041 0.0039 -0.0031 0.0076 ( 38.14%) 0.6176* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 -0.0243 0.0184 -0.0057 39. (1.97715) BD ( 1) C 24 - H 34 ( 61.34%) 0.7832* C 24 s( 22.01%)p 3.54( 77.96%)d 0.00( 0.04%) -0.0001 0.4690 -0.0106 -0.2201 -0.0215 -0.4446 0.0133 0.7300 0.0000 0.0027 -0.0059 -0.0146 -0.0034 0.0096 ( 38.66%) 0.6218* H 34 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0039 0.0090 0.0143 -0.0259 40. (1.98605) BD ( 1) C 37 - C 38 ( 48.02%) 0.6930* C 37 s( 40.52%)p 1.47( 59.42%)d 0.00( 0.06%) 0.0001 0.6355 -0.0373 -0.2013 0.0212 -0.6748 -0.0029 0.3113 -0.0320 0.0133 -0.0029 -0.0157 -0.0113 -0.0030 ( 51.98%) 0.7209* C 38 s( 25.67%)p 2.89( 74.27%)d 0.00( 0.06%) 0.0002 0.5067 0.0041 0.2250 0.0048 0.7663 -0.0045 -0.3230 -0.0220 0.0092 -0.0016 -0.0139 -0.0154 -0.0057 41. (1.99281) BD ( 1) C 37 - O 53 ( 29.76%) 0.5455* C 37 s( 26.69%)p 2.73( 72.98%)d 0.01( 0.33%) -0.0001 0.5165 0.0112 -0.4366 -0.0040 0.7057 0.0517 0.1959 -0.0135 -0.0446 -0.0103 0.0247 -0.0134 -0.0200 ( 70.24%) 0.8381* O 53 s( 33.73%)p 1.96( 66.20%)d 0.00( 0.07%) -0.0001 0.5808 0.0020 0.4277 0.0081 -0.6665 0.0001 -0.1864 -0.0068 -0.0163 -0.0012 0.0033 -0.0159 -0.0128 42. (1.99461) BD ( 1) C 37 - O 54 ( 32.70%) 0.5719* C 37 s( 32.52%)p 2.07( 67.28%)d 0.01( 0.20%) 0.0002 -0.5677 -0.0536 -0.6515 -0.0425 -0.1190 -0.0199 0.4801 0.0386 -0.0111 0.0345 0.0072 -0.0254 -0.0041 ( 67.30%) 0.8204* O 54 s( 44.60%)p 1.24( 55.31%)d 0.00( 0.09%) -0.0000 -0.6676 -0.0174 0.5303 0.0125 0.0568 0.0006 -0.5180 -0.0121 -0.0035 0.0242 0.0024 -0.0149 -0.0062 43. (1.98981) BD ( 2) C 37 - O 54 ( 30.53%) 0.5525* C 37 s( 0.11%)p99.99( 99.31%)d 5.51( 0.59%) -0.0000 -0.0313 -0.0094 0.5818 -0.0236 0.1632 -0.0094 0.7917 -0.0244 0.0129 0.0159 -0.0027 0.0328 -0.0661 ( 69.47%) 0.8335* O 54 s( 0.15%)p99.99( 99.70%)d 1.03( 0.15%) 0.0000 -0.0382 -0.0007 0.6519 0.0034 0.1751 -0.0002 0.7358 0.0082 -0.0080 -0.0057 0.0010 -0.0186 0.0326 44. (1.97403) BD ( 1) C 38 - C 40 ( 51.37%) 0.7168* C 38 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.04%) 0.0001 0.5315 0.0066 0.0947 0.0020 -0.0249 -0.0279 0.8407 0.0009 0.0028 0.0032 0.0038 -0.0013 0.0178 ( 48.63%) 0.6973* C 40 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0004 0.5141 0.0087 -0.1053 -0.0001 0.0669 -0.0265 -0.8478 -0.0087 -0.0002 0.0052 -0.0040 -0.0013 0.0220 45. (1.97555) BD ( 1) C 38 - H 43 ( 62.97%) 0.7936* C 38 s( 23.56%)p 3.24( 76.42%)d 0.00( 0.02%) -0.0002 0.4854 -0.0002 0.4825 -0.0158 -0.6222 0.0017 -0.3795 -0.0013 -0.0091 -0.0080 0.0097 -0.0011 -0.0018 ( 37.03%) 0.6085* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 -0.0180 0.0215 0.0154 46. (1.96646) BD ( 1) C 38 - H 47 ( 61.95%) 0.7871* C 38 s( 22.42%)p 3.46( 77.55%)d 0.00( 0.03%) 0.0002 -0.4734 0.0068 0.8407 -0.0072 0.1549 0.0237 0.2098 0.0122 0.0005 -0.0086 0.0015 -0.0138 0.0064 ( 38.05%) 0.6169* H 47 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0019 -0.0292 -0.0092 -0.0086 47. (1.98765) BD ( 1) C 39 - C 41 ( 50.08%) 0.7077* C 39 s( 31.02%)p 2.22( 68.93%)d 0.00( 0.04%) 0.0002 0.5570 0.0019 0.2994 -0.0211 -0.0668 0.0182 0.7709 0.0119 -0.0013 0.0126 -0.0033 0.0025 0.0153 ( 49.92%) 0.7065* C 41 s( 26.62%)p 2.75( 73.33%)d 0.00( 0.05%) 0.0002 0.5158 0.0116 -0.2636 -0.0149 0.0682 0.0169 -0.8116 -0.0044 -0.0018 0.0115 -0.0020 0.0021 0.0193 48. (1.98603) BD ( 1) C 39 - H 45 ( 60.19%) 0.7758* C 39 s( 25.07%)p 2.99( 74.90%)d 0.00( 0.04%) -0.0000 0.5003 -0.0179 -0.4865 -0.0235 -0.6763 0.0223 -0.2320 -0.0057 0.0129 0.0065 0.0077 -0.0064 -0.0080 ( 39.81%) 0.6310* H 45 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0043 0.0201 0.0230 0.0080 49. (1.98258) BD ( 1) C 39 - H 48 ( 61.39%) 0.7835* C 39 s( 24.75%)p 3.04( 75.21%)d 0.00( 0.04%) -0.0001 0.4975 0.0032 -0.4491 0.0099 0.7316 -0.0177 -0.1206 -0.0173 -0.0129 0.0058 -0.0045 -0.0080 -0.0093 ( 38.61%) 0.6213* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0171 -0.0266 0.0046 50. (1.98866) BD ( 1) C 39 - O 53 ( 30.39%) 0.5513* C 39 s( 19.12%)p 4.21( 80.57%)d 0.02( 0.31%) 0.0000 0.4364 0.0265 0.6843 0.0135 0.0284 0.0335 -0.5781 -0.0343 0.0001 -0.0481 -0.0005 0.0270 0.0068 ( 69.61%) 0.8343* O 53 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) -0.0002 0.5498 0.0015 -0.6272 -0.0045 -0.0764 0.0156 0.5455 -0.0034 0.0102 -0.0195 -0.0111 0.0053 0.0030 51. (1.98482) BD ( 1) C 40 - C 42 ( 50.53%) 0.7109* C 40 s( 28.36%)p 2.52( 71.60%)d 0.00( 0.04%) 0.0002 0.5325 0.0049 0.0512 0.0123 0.7557 -0.0118 0.3763 0.0221 0.0011 0.0010 0.0123 -0.0149 -0.0040 ( 49.47%) 0.7033* C 42 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.04%) 0.0002 0.5222 0.0076 -0.0915 0.0159 -0.7451 -0.0199 -0.4028 0.0187 0.0036 0.0037 0.0157 -0.0129 -0.0029 52. (1.98148) BD ( 1) C 40 - H 44 ( 61.41%) 0.7836* C 40 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) 0.0001 -0.4753 0.0067 0.6722 -0.0143 0.4570 0.0116 -0.3357 -0.0053 -0.0122 0.0090 0.0055 -0.0046 0.0061 ( 38.59%) 0.6212* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0225 -0.0173 0.0130 53. (1.97847) BD ( 1) C 40 - H 49 ( 62.00%) 0.7874* C 40 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) -0.0001 0.4745 -0.0043 0.7305 -0.0147 -0.4636 -0.0051 0.1603 0.0079 -0.0128 0.0042 -0.0029 0.0072 -0.0085 ( 38.00%) 0.6165* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0253 0.0172 -0.0066 54. (1.98206) BD ( 1) C 41 - C 42 ( 50.63%) 0.7115* C 41 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0003 -0.5317 -0.0054 -0.6590 -0.0046 0.5248 -0.0107 -0.0797 -0.0236 0.0177 -0.0003 0.0002 -0.0025 0.0081 ( 49.37%) 0.7026* C 42 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) -0.0003 -0.5205 -0.0076 0.6841 0.0003 -0.5005 -0.0173 0.0953 -0.0264 0.0172 -0.0054 0.0018 -0.0062 0.0098 55. (1.97341) BD ( 1) C 41 - H 46 ( 61.42%) 0.7837* C 41 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%) 0.0001 -0.4719 0.0082 0.6707 -0.0047 0.2885 -0.0165 -0.4934 -0.0103 -0.0084 0.0119 0.0047 -0.0093 0.0031 ( 38.58%) 0.6212* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0029 -0.0227 -0.0098 0.0192 56. (1.97907) BD ( 1) C 41 - H 50 ( 61.79%) 0.7860* C 41 s( 22.78%)p 3.39( 77.19%)d 0.00( 0.03%) -0.0001 0.4772 -0.0053 0.2136 -0.0114 0.7973 -0.0107 0.3006 0.0086 0.0071 0.0016 0.0085 -0.0121 -0.0058 ( 38.21%) 0.6182* H 50 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 -0.0077 -0.0278 -0.0117 57. (1.97568) BD ( 1) C 42 - H 51 ( 61.98%) 0.7873* C 42 s( 22.47%)p 3.45( 77.50%)d 0.00( 0.03%) -0.0001 0.4740 -0.0010 0.1324 0.0112 -0.1480 0.0080 0.8574 -0.0135 -0.0005 0.0038 -0.0050 -0.0003 0.0161 ( 38.02%) 0.6166* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0065 0.0044 -0.0301 58. (1.97572) BD ( 1) C 42 - H 52 ( 62.77%) 0.7923* C 42 s( 23.05%)p 3.34( 76.91%)d 0.00( 0.03%) -0.0001 0.4800 -0.0112 0.7108 0.0077 0.4136 -0.0014 -0.3034 0.0269 0.0122 -0.0100 -0.0062 0.0067 -0.0038 ( 37.23%) 0.6101* H 52 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0052 -0.0276 -0.0167 0.0082 59. (1.99924) CR ( 1) C 1 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 60. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 61. (1.99925) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0002 -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 0.0002 0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 63. (1.99972) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 64. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0004 0.0000 -0.0000 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 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 66. (1.99976) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0001 -0.0000 0.0003 -0.0000 -0.0000 -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 0.0003 0.0000 0.0002 0.0000 0.0002 -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 -0.0003 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 69. (1.99926) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 70. (1.99914) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 71. (1.99916) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 72. (1.99928) 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 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 73. (1.99926) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0003 -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 -0.0003 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 75. (1.99971) CR ( 1) O 35 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 76. (1.99974) 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 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99927) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 78. (1.99919) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0001 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 -0.0002 0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 80. (1.99929) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0002 -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 -0.0002 0.0000 0.0001 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 82. (1.99925) CR ( 1) C 42 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 83. (1.99972) CR ( 1) O 53 s(100.00%) 1.0000 0.0002 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 84. (1.99975) 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 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 85. (1.95823) LP ( 1) O 5 s( 37.71%)p 1.65( 62.24%)d 0.00( 0.04%) -0.0002 0.6141 0.0018 0.6050 -0.0022 -0.2212 -0.0007 0.4555 -0.0017 0.0073 -0.0148 0.0064 -0.0111 -0.0004 86. (1.80553) LP ( 2) O 5 s( 0.19%)p99.99( 99.74%)d 0.35( 0.07%) 0.0001 0.0439 -0.0032 0.6060 0.0007 0.1945 -0.0031 -0.7696 0.0005 -0.0032 0.0066 -0.0046 -0.0137 0.0205 87. (1.97597) LP ( 1) O 6 s( 56.01%)p 0.79( 43.97%)d 0.00( 0.02%) -0.0005 0.7483 -0.0105 0.1260 0.0011 -0.6494 0.0036 0.0456 0.0010 0.0040 -0.0019 0.0010 0.0106 0.0065 88. (1.84261) LP ( 2) O 6 s( 0.03%)p99.99( 99.87%)d 2.91( 0.10%) -0.0001 0.0186 0.0001 -0.6997 0.0077 -0.1631 0.0025 -0.6945 0.0072 -0.0210 0.0057 -0.0212 0.0088 0.0018 89. (1.95697) LP ( 1) O 7 s( 37.40%)p 1.67( 62.56%)d 0.00( 0.04%) -0.0002 0.6116 0.0018 -0.1460 0.0007 0.1470 -0.0000 -0.7633 0.0022 0.0027 -0.0055 0.0054 -0.0012 -0.0194 90. (1.79712) LP ( 2) O 7 s( 0.31%)p99.99( 99.62%)d 0.23( 0.07%) 0.0001 0.0553 -0.0034 0.8753 0.0005 -0.4329 0.0030 -0.2065 -0.0018 -0.0011 0.0210 -0.0118 0.0054 -0.0094 91. (1.97382) LP ( 1) O 8 s( 55.76%)p 0.79( 44.22%)d 0.00( 0.02%) -0.0005 0.7467 -0.0097 0.1330 -0.0001 0.6155 -0.0030 -0.2136 -0.0010 -0.0052 0.0005 0.0062 0.0095 0.0036 92. (1.84672) LP ( 2) O 8 s( 0.02%)p99.99( 99.89%)d 5.57( 0.10%) -0.0001 0.0131 0.0002 0.4126 -0.0044 0.2029 -0.0022 0.8873 -0.0085 -0.0127 -0.0016 -0.0235 0.0028 0.0152 93. (1.95930) LP ( 1) O 35 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) -0.0002 0.5983 0.0017 0.2421 -0.0013 -0.0701 0.0007 0.7603 -0.0019 0.0015 -0.0097 0.0020 -0.0028 -0.0171 94. (1.79431) LP ( 2) O 35 s( 0.05%)p99.99( 99.88%)d 1.20( 0.07%) 0.0000 0.0231 -0.0030 -0.9000 0.0005 0.3166 -0.0027 0.2976 0.0013 0.0004 0.0187 -0.0086 0.0088 -0.0123 95. (1.96550) LP ( 1) O 36 s( 55.08%)p 0.82( 44.90%)d 0.00( 0.01%) -0.0004 0.7421 -0.0094 -0.0311 0.0002 -0.5745 0.0012 0.3435 0.0016 -0.0020 -0.0003 0.0086 0.0082 0.0006 96. (1.86057) LP ( 2) O 36 s( 0.07%)p99.99( 99.84%)d 1.19( 0.08%) -0.0001 0.0266 0.0012 -0.4430 0.0051 -0.4159 0.0049 -0.7932 0.0045 -0.0120 0.0044 -0.0145 0.0090 0.0197 97. (1.95724) LP ( 1) O 53 s( 36.00%)p 1.78( 63.96%)d 0.00( 0.04%) -0.0002 0.6000 0.0016 0.1729 -0.0003 0.7188 -0.0033 -0.3050 0.0014 -0.0066 0.0009 0.0123 0.0133 0.0051 98. (1.80502) LP ( 2) O 53 s( 0.01%)p99.99( 99.92%)d 4.49( 0.06%) -0.0000 0.0116 0.0029 -0.6267 -0.0018 -0.1804 0.0007 -0.7576 0.0013 0.0153 -0.0035 0.0172 -0.0034 -0.0093 99. (1.96849) LP ( 1) O 54 s( 55.26%)p 0.81( 44.72%)d 0.00( 0.02%) -0.0005 0.7433 -0.0104 0.5096 -0.0016 0.0646 0.0022 -0.4282 0.0009 -0.0009 0.0112 0.0014 -0.0052 -0.0008 100. (1.85068) LP ( 2) O 54 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0034 0.0015 0.1808 -0.0016 -0.9802 0.0114 0.0732 -0.0002 0.0217 0.0016 -0.0195 -0.0073 0.0024 101. (0.02076) RY*( 1) C 1 s( 19.26%)p 4.18( 80.55%)d 0.01( 0.19%) -0.0000 -0.0598 0.4348 -0.0089 0.1382 -0.0398 0.7917 0.0352 -0.3960 -0.0117 -0.0048 0.0369 0.0179 0.0055 102. (0.01237) RY*( 2) C 1 s( 0.09%)p99.99( 57.79%)d99.99( 42.11%) 0.0000 0.0307 -0.0000 -0.0159 0.3502 -0.0287 0.2620 -0.0531 0.6187 -0.3448 -0.0241 -0.4287 0.0817 0.3334 103. (0.00693) RY*( 3) C 1 s( 0.46%)p 5.52( 2.52%)d99.99( 97.02%) 0.0000 0.0019 0.0676 -0.0674 -0.1409 0.0186 -0.0036 0.0184 -0.0116 0.5983 -0.0129 -0.4546 0.6346 0.0513 104. (0.00410) RY*( 4) C 1 s( 0.84%)p49.17( 41.19%)d69.21( 57.97%) -0.0000 0.0123 0.0907 0.0212 0.5315 0.0106 0.0201 0.0129 0.3581 0.3533 0.3503 0.4915 0.1632 -0.2531 105. (0.00354) RY*( 5) C 1 s( 30.45%)p 1.60( 48.64%)d 0.69( 20.91%) -0.0000 -0.0031 0.5518 0.0223 0.4200 -0.0349 -0.4903 0.0129 -0.2601 -0.1543 0.0898 -0.3710 -0.0736 -0.1850 106. (0.00267) RY*( 6) C 1 s( 19.22%)p 1.88( 36.07%)d 2.33( 44.71%) -0.0000 0.0096 0.4383 -0.0257 -0.3445 -0.0318 0.0740 0.0265 0.4838 0.2108 -0.3385 -0.0711 -0.3400 -0.4092 107. (0.00098) RY*( 7) C 1 s( 29.59%)p 0.60( 17.76%)d 1.78( 52.65%) -0.0000 0.0150 0.5438 0.0015 -0.3464 0.0158 -0.1937 0.0246 0.1386 -0.1271 0.1877 0.3568 0.1999 0.5548 108. (0.00039) RY*( 8) C 1 s( 0.05%)p99.99( 16.20%)d99.99( 83.74%) -0.0000 -0.0016 0.0231 -0.0152 0.3728 0.0044 -0.1269 0.0076 -0.0815 0.3268 -0.7006 0.1901 -0.1445 0.4276 109. (0.00006) RY*( 9) C 1 s( 0.20%)p 1.19( 0.23%)d99.99( 99.57%) 110. (0.00424) RY*( 1) C 2 s( 8.44%)p 9.17( 77.40%)d 1.68( 14.16%) -0.0000 -0.0108 0.2904 0.0043 0.0142 -0.0147 0.8672 0.0383 -0.1417 0.2449 0.0489 0.2459 0.0813 -0.1102 111. (0.00285) RY*( 2) C 2 s( 2.56%)p36.74( 94.02%)d 1.34( 3.42%) 0.0000 0.0222 0.1584 -0.0013 0.2737 0.0289 0.0803 0.0100 0.9262 -0.0053 0.0438 0.0797 -0.1562 -0.0388 112. (0.00198) RY*( 3) C 2 s( 16.82%)p 1.08( 18.09%)d 3.87( 65.09%) -0.0000 -0.0118 0.4100 -0.0209 -0.3456 -0.0160 -0.2344 0.0185 -0.0740 0.0757 0.4012 0.0902 -0.4709 -0.5043 113. (0.00170) RY*( 4) C 2 s( 3.99%)p17.01( 67.95%)d 7.02( 28.06%) -0.0000 0.0043 0.1998 0.0044 0.7487 -0.0136 -0.1490 0.0092 -0.3105 -0.1526 -0.2589 0.2973 -0.2838 -0.1461 114. (0.00123) RY*( 5) C 2 s( 6.39%)p 0.91( 5.80%)d13.75( 87.81%) 0.0000 -0.0031 0.2527 -0.0009 -0.0181 0.0175 0.2260 0.0005 -0.0795 -0.7038 0.2902 -0.2194 -0.2434 0.4373 115. (0.00084) RY*( 6) C 2 s( 17.28%)p 0.64( 11.10%)d 4.14( 71.62%) 0.0000 0.0047 0.4157 -0.0033 0.1487 0.0306 -0.2958 -0.0080 -0.0193 0.0370 0.4382 0.2808 0.6413 0.1807 116. (0.00057) RY*( 7) C 2 s( 29.39%)p 0.07( 2.09%)d 2.33( 68.53%) -0.0000 -0.0066 0.5420 -0.0190 0.1146 -0.0321 -0.0668 0.0197 -0.0390 0.3553 -0.2512 -0.6941 0.0137 0.1181 117. (0.00021) RY*( 8) C 2 s( 15.09%)p 1.47( 22.22%)d 4.15( 62.68%) -0.0000 -0.0014 0.3885 0.0170 -0.4512 0.0052 -0.0983 0.0014 0.0932 -0.2537 -0.6506 0.3529 0.0932 0.0767 118. (0.00018) RY*( 9) C 2 s( 0.01%)p 1.00( 1.81%)d54.22( 98.18%) 0.0000 0.0047 0.0071 -0.0071 0.0741 0.0009 0.1039 -0.0125 0.0400 -0.4715 -0.0658 -0.3200 0.4317 -0.6829 119. (0.02024) RY*( 1) C 3 s( 20.93%)p 3.77( 78.84%)d 0.01( 0.23%) -0.0000 -0.0611 0.4533 -0.0207 0.2404 0.0452 -0.8425 -0.0166 0.1346 0.0243 -0.0050 -0.0085 0.0388 0.0113 120. (0.01195) RY*( 2) C 3 s( 0.10%)p99.99( 50.67%)d99.99( 49.23%) 0.0000 0.0315 0.0026 0.0447 -0.4824 0.0223 -0.2098 0.0350 -0.4757 -0.4041 0.0987 -0.5008 0.2556 0.0565 121. (0.00666) RY*( 3) C 3 s( 0.44%)p 5.14( 2.26%)d99.99( 97.30%) 0.0000 0.0005 0.0663 -0.0443 -0.0153 -0.0022 0.0317 0.0542 0.1283 -0.7463 -0.0257 0.5413 0.0496 0.3462 122. (0.00386) RY*( 4) C 3 s( 0.59%)p74.39( 44.05%)d93.49( 55.36%) -0.0000 0.0166 0.0751 -0.0079 -0.2043 -0.0153 -0.1121 -0.0184 -0.6209 0.4084 0.1317 0.5262 -0.0705 0.2960 123. (0.00331) RY*( 5) C 3 s( 39.28%)p 1.02( 40.21%)d 0.52( 20.51%) -0.0000 0.0034 0.6267 -0.0018 0.3707 0.0368 0.3738 -0.0296 -0.3504 -0.1488 -0.0864 -0.2361 -0.3351 0.0866 124. (0.00248) RY*( 6) C 3 s( 10.15%)p 4.14( 41.97%)d 4.72( 47.88%) -0.0000 0.0070 0.3185 -0.0251 -0.6291 0.0348 -0.0067 0.0115 0.1482 -0.0190 -0.3401 0.1701 -0.3929 -0.4236 125. (0.00083) RY*( 7) C 3 s( 27.31%)p 0.57( 15.67%)d 2.09( 57.02%) -0.0000 0.0146 0.5224 -0.0264 -0.1703 -0.0095 0.2944 -0.0055 0.2006 0.1595 0.3002 0.1052 0.6578 -0.1041 126. (0.00022) RY*( 8) C 3 s( 1.24%)p21.81( 27.07%)d57.76( 71.69%) -0.0000 0.0032 0.1114 0.0071 -0.3206 -0.0009 0.0366 -0.0128 0.4078 0.1867 0.1842 -0.2750 -0.2866 0.7002 127. (0.00005) RY*( 9) C 3 s( 0.15%)p 1.30( 0.19%)d99.99( 99.66%) 128. (0.00434) RY*( 1) C 4 s( 6.08%)p13.42( 81.58%)d 2.03( 12.34%) -0.0000 -0.0158 0.2461 -0.0254 0.1977 0.0248 -0.8628 -0.0204 0.1751 0.1430 -0.0167 0.3180 -0.0234 0.0311 129. (0.00300) RY*( 2) C 4 s( 5.04%)p17.77( 89.53%)d 1.08( 5.43%) 0.0000 0.0183 0.2237 -0.0219 -0.8194 -0.0194 -0.1458 -0.0033 -0.4491 0.1604 0.0332 0.1141 -0.1121 -0.0436 130. (0.00203) RY*( 3) C 4 s( 12.05%)p 2.53( 30.50%)d 4.77( 57.44%) -0.0000 -0.0148 0.3469 -0.0198 -0.0543 0.0222 0.2676 0.0093 0.4791 0.3519 0.1447 0.0174 -0.6499 0.0836 131. (0.00165) RY*( 4) C 4 s( 9.47%)p 4.76( 45.13%)d 4.79( 45.40%) -0.0000 0.0051 0.3078 -0.0074 0.4221 0.0031 -0.0085 -0.0030 -0.5225 0.4490 -0.0674 -0.4231 -0.0750 -0.2513 132. (0.00123) RY*( 5) C 4 s( 3.06%)p 3.94( 12.06%)d27.71( 84.88%) 0.0000 -0.0038 0.1750 -0.0052 -0.1681 -0.0206 -0.2196 0.0083 0.2087 -0.0970 0.4979 -0.6783 0.2451 0.2672 133. (0.00079) RY*( 6) C 4 s( 15.49%)p 0.88( 13.60%)d 4.58( 70.92%) 0.0000 0.0062 0.3935 0.0004 0.1549 -0.0301 0.2860 0.0091 -0.1709 0.1685 0.1323 0.3737 0.3964 0.6054 134. (0.00056) RY*( 7) C 4 s( 34.96%)p 0.10( 3.32%)d 1.77( 61.72%) -0.0000 -0.0068 0.5912 -0.0179 0.1117 0.0379 0.0608 0.0044 -0.1235 -0.7434 0.0010 0.0394 -0.1814 -0.1734 135. (0.00021) RY*( 8) C 4 s( 10.55%)p 1.86( 19.62%)d 6.62( 69.84%) -0.0000 -0.0052 0.3247 -0.0021 -0.1486 -0.0054 0.1624 -0.0198 0.3838 0.1922 -0.0652 0.0777 0.5511 -0.5895 136. (0.00017) RY*( 9) C 4 s( 3.27%)p 1.57( 5.13%)d28.01( 91.60%) 0.0000 0.0024 0.1808 0.0086 -0.1437 -0.0041 -0.0395 0.0023 0.1703 -0.0185 -0.8386 -0.3146 0.0549 0.3323 137. (0.00277) RY*( 1) O 5 s( 6.41%)p13.72( 88.01%)d 0.87( 5.58%) 0.0000 -0.0110 0.2530 0.0044 0.6799 -0.0036 -0.2204 0.0027 0.6076 0.1012 -0.0457 0.1274 -0.1571 -0.0509 138. (0.00252) RY*( 2) O 5 s( 17.17%)p 4.71( 80.88%)d 0.11( 1.95%) 0.0000 0.0014 0.4144 -0.0008 0.4931 0.0008 0.4924 -0.0020 -0.5685 0.0763 0.0570 -0.0448 -0.0917 -0.0017 139. (0.00122) RY*( 3) O 5 s( 65.67%)p 0.46( 30.01%)d 0.07( 4.33%) 0.0000 -0.0004 0.8103 -0.0010 -0.4873 -0.0027 0.0958 -0.0070 0.2309 -0.1462 -0.1003 0.0197 -0.0678 -0.0828 140. (0.00067) RY*( 4) O 5 s( 4.06%)p20.07( 81.53%)d 3.55( 14.41%) -0.0000 -0.0051 0.2015 -0.0011 0.0884 -0.0021 -0.7801 0.0027 -0.4460 -0.2200 -0.1040 -0.2131 -0.1805 -0.0833 141. (0.00015) RY*( 5) O 5 s( 0.16%)p12.46( 1.99%)d99.99( 97.85%) -0.0000 0.0013 0.0399 0.0018 -0.0901 0.0023 -0.0172 0.0015 0.1071 0.6016 0.1939 -0.7284 -0.0803 -0.2050 142. (0.00005) RY*( 6) O 5 s( 2.18%)p 5.98( 13.04%)d38.88( 84.78%) 143. (0.00004) RY*( 7) O 5 s( 4.25%)p 0.76( 3.23%)d21.79( 92.52%) 144. (0.00001) RY*( 8) O 5 s( 0.02%)p19.05( 0.40%)d99.99( 99.58%) 145. (0.00001) RY*( 9) O 5 s( 0.11%)p10.52( 1.15%)d99.99( 98.74%) 146. (0.00199) RY*( 1) O 6 s( 0.63%)p99.99( 98.38%)d 1.56( 0.99%) -0.0000 0.0032 0.0795 -0.0057 -0.7339 -0.0018 -0.1791 -0.0049 -0.6427 -0.0560 0.0274 -0.0610 0.0439 0.0187 147. (0.00063) RY*( 2) O 6 s( 0.68%)p99.99( 97.44%)d 2.79( 1.89%) 0.0000 0.0001 0.0822 0.0073 -0.6377 -0.0001 -0.0563 -0.0081 0.7513 -0.0466 0.0075 0.0926 -0.0132 0.0888 148. (0.00041) RY*( 3) O 6 s( 96.83%)p 0.02( 2.36%)d 0.01( 0.81%) 0.0000 -0.0052 0.9840 0.0024 0.0948 -0.0196 0.1172 0.0018 -0.0217 0.0500 0.0516 0.0356 0.0365 0.0185 149. (0.00014) RY*( 4) O 6 s( 0.70%)p99.99( 93.86%)d 7.80( 5.44%) -0.0000 0.0168 0.0818 -0.0021 0.1919 0.0169 -0.9468 0.0005 0.0716 0.0278 0.0804 -0.0017 0.1722 0.1323 150. (0.00004) RY*( 5) O 6 s( 0.96%)p 4.96( 4.76%)d98.27( 94.28%) 151. (0.00000) RY*( 6) O 6 s( 0.09%)p 0.74( 0.07%)d99.99( 99.84%) 152. (0.00000) RY*( 7) O 6 s( 0.06%)p22.87( 1.47%)d99.99( 98.47%) 153. (0.00000) RY*( 8) O 6 s( 0.04%)p22.89( 0.96%)d99.99( 99.00%) 154. (0.00000) RY*( 9) O 6 s( 0.00%)p 1.00( 1.08%)d91.50( 98.92%) 155. (0.00276) RY*( 1) O 7 s( 5.24%)p17.05( 89.28%)d 1.05( 5.48%) -0.0000 -0.0110 0.2286 0.0002 -0.2856 0.0038 0.1834 -0.0052 -0.8818 0.1201 0.0025 0.0929 -0.0826 -0.1579 156. (0.00264) RY*( 2) O 7 s( 16.16%)p 5.05( 81.66%)d 0.13( 2.18%) 0.0000 0.0004 0.4020 0.0012 0.5732 -0.0010 -0.6686 0.0016 -0.2025 -0.0179 0.0886 0.0160 -0.1049 -0.0483 157. (0.00117) RY*( 3) O 7 s( 67.23%)p 0.42( 28.45%)d 0.06( 4.32%) -0.0000 -0.0003 0.8199 0.0065 -0.3958 0.0013 0.0300 0.0033 0.3563 0.0741 -0.1331 -0.1254 -0.0145 -0.0637 158. (0.00065) RY*( 4) O 7 s( 4.37%)p18.50( 80.86%)d 3.38( 14.77%) -0.0000 -0.0044 0.2090 -0.0019 0.6088 0.0030 0.6615 -0.0007 -0.0202 -0.0835 -0.1184 -0.3136 -0.1393 -0.0946 159. (0.00016) RY*( 5) O 7 s( 0.21%)p10.34( 2.20%)d99.99( 97.59%) 0.0000 0.0017 0.0461 -0.0016 -0.1354 -0.0036 0.0474 -0.0026 0.0377 -0.6961 0.2421 0.2104 -0.6183 0.0779 160. (0.00006) RY*( 6) O 7 s( 2.64%)p 4.98( 13.13%)d31.96( 84.23%) 161. (0.00004) RY*( 7) O 7 s( 4.10%)p 0.78( 3.20%)d22.62( 92.70%) 162. (0.00002) RY*( 8) O 7 s( 0.03%)p37.59( 0.98%)d99.99( 99.00%) 163. (0.00001) RY*( 9) O 7 s( 0.06%)p 7.82( 0.46%)d99.99( 99.48%) 164. (0.00195) RY*( 1) O 8 s( 1.19%)p82.21( 97.71%)d 0.92( 1.10%) 0.0000 0.0027 0.1090 0.0025 0.3158 0.0020 0.2444 0.0056 0.9042 -0.0467 0.0127 -0.0636 0.0257 0.0628 165. (0.00077) RY*( 2) O 8 s( 0.41%)p99.99( 98.07%)d 3.66( 1.52%) 0.0000 0.0010 0.0643 0.0080 -0.9134 -0.0020 0.3050 -0.0037 0.2309 0.0767 0.0468 -0.0102 0.0793 -0.0260 166. (0.00044) RY*( 3) O 8 s( 94.86%)p 0.05( 4.27%)d 0.01( 0.87%) -0.0000 -0.0057 0.9740 0.0041 -0.0079 0.0173 -0.1969 -0.0056 -0.0592 0.0186 0.0455 0.0680 0.0237 0.0325 167. (0.00016) RY*( 4) O 8 s( 2.18%)p43.18( 94.02%)d 1.75( 3.81%) 0.0000 0.0154 0.1467 -0.0070 0.2209 -0.0131 0.8792 0.0044 -0.3436 -0.0767 0.0780 0.0581 0.1130 0.0998 168. (0.00004) RY*( 5) O 8 s( 1.19%)p 2.56( 3.04%)d80.69( 95.77%) 169. (0.00000) RY*( 6) O 8 s( 0.10%)p 4.45( 0.44%)d99.99( 99.46%) 170. (0.00001) RY*( 7) O 8 s( 0.02%)p60.79( 1.30%)d99.99( 98.68%) 171. (0.00001) RY*( 8) O 8 s( 0.00%)p 1.00( 0.75%)d99.99( 99.24%) 172. (0.00000) RY*( 9) O 8 s( 0.04%)p17.64( 0.75%)d99.99( 99.20%) 173. (0.00428) RY*( 1) C 9 s( 3.09%)p30.02( 92.67%)d 1.37( 4.24%) -0.0000 0.0094 0.1754 0.0036 0.0292 0.0054 0.3675 -0.0163 -0.8891 -0.0790 0.1021 0.0339 -0.0394 0.1518 174. (0.00294) RY*( 2) C 9 s( 1.56%)p60.50( 94.10%)d 2.80( 4.35%) 0.0000 0.0015 0.1247 0.0136 0.4865 -0.0027 -0.7966 -0.0005 -0.2639 -0.0088 0.0147 0.0653 -0.1853 0.0677 175. (0.00063) RY*( 3) C 9 s( 28.00%)p 2.38( 66.51%)d 0.20( 5.50%) 0.0000 0.0109 0.5290 0.0188 -0.7272 0.0151 -0.3492 0.0171 -0.1156 0.0329 -0.1310 -0.0024 0.0320 -0.1889 176. (0.00015) RY*( 4) C 9 s( 44.85%)p 0.70( 31.23%)d 0.53( 23.92%) -0.0000 -0.0109 0.6696 -0.0034 0.4125 -0.0094 0.3103 -0.0006 0.2140 -0.1407 -0.2483 -0.0307 -0.2434 -0.3124 177. (0.00012) RY*( 5) C 9 s( 2.46%)p 3.17( 7.80%)d36.42( 89.73%) -0.0000 -0.0006 0.1570 0.0019 -0.1727 -0.0012 0.0031 -0.0104 0.2193 -0.4601 0.2613 -0.1420 -0.4516 0.6271 178. (0.00007) RY*( 6) C 9 s( 14.80%)p 0.28( 4.08%)d 5.48( 81.13%) 179. (0.00001) RY*( 7) C 9 s( 4.33%)p 0.55( 2.39%)d21.54( 93.28%) 180. (0.00001) RY*( 8) C 9 s( 0.56%)p 1.99( 1.12%)d99.99( 98.31%) 181. (0.00001) RY*( 9) C 9 s( 0.36%)p 0.64( 0.23%)d99.99( 99.41%) 182. (0.00225) RY*( 1) H 10 s( 99.06%)p 0.01( 0.94%) 0.0048 0.9953 0.0866 0.0361 -0.0238 183. (0.00020) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 0.0018 0.0180 0.2720 -0.8503 0.4502 184. (0.00013) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 0.0105 0.0061 -0.1036 -0.4909 -0.8649 185. (0.00004) RY*( 4) H 10 s( 0.99%)p99.99( 99.01%) 186. (0.00184) RY*( 1) H 11 s( 98.58%)p 0.01( 1.42%) 0.0037 0.9929 -0.0103 0.1044 -0.0566 187. (0.00022) RY*( 2) H 11 s( 0.37%)p99.99( 99.63%) 0.0001 0.0610 -0.4109 -0.1330 0.8998 188. (0.00015) RY*( 3) H 11 s( 0.09%)p99.99( 99.91%) -0.0048 0.0296 0.9075 0.0345 0.4175 189. (0.00005) RY*( 4) H 11 s( 1.06%)p93.58( 98.94%) 190. (0.00156) RY*( 1) H 12 s( 98.04%)p 0.02( 1.96%) 0.0050 0.9901 0.0360 0.0075 0.1351 191. (0.00020) RY*( 2) H 12 s( 0.04%)p99.99( 99.96%) 0.0024 0.0204 0.7249 -0.6158 -0.3080 192. (0.00015) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 0.0082 0.0159 -0.6219 -0.7775 0.0917 193. (0.00004) RY*( 4) H 12 s( 1.98%)p49.44( 98.02%) 194. (0.00444) RY*( 1) C 13 s( 2.73%)p34.01( 92.95%)d 1.58( 4.32%) -0.0000 0.0077 0.1651 0.0160 0.8021 -0.0083 -0.4314 0.0021 0.3157 0.0617 0.1533 -0.0921 0.0861 0.0023 195. (0.00297) RY*( 2) C 13 s( 0.93%)p99.99( 95.95%)d 3.37( 3.12%) 0.0000 0.0009 0.0963 0.0037 0.5140 0.0015 0.6653 -0.0130 -0.5025 0.0878 0.0722 -0.0432 -0.0309 -0.1245 196. (0.00067) RY*( 3) C 13 s( 28.13%)p 2.44( 68.61%)d 0.12( 3.26%) 0.0000 0.0109 0.5302 -0.0111 -0.0660 -0.0189 0.4874 -0.0220 0.6657 -0.0022 -0.1548 0.0453 -0.0749 -0.0314 197. (0.00015) RY*( 4) C 13 s( 53.12%)p 0.56( 29.64%)d 0.32( 17.25%) 0.0000 -0.0107 0.7287 0.0018 -0.1626 0.0088 -0.3345 0.0011 -0.3975 0.0915 -0.1651 -0.2758 -0.1621 -0.1856 198. (0.00014) RY*( 5) C 13 s( 0.21%)p34.26( 7.03%)d99.99( 92.76%) -0.0000 0.0005 0.0453 0.0097 -0.2193 -0.0032 0.1174 -0.0001 0.0914 0.0419 0.7008 -0.5788 0.3115 -0.0521 199. (0.00007) RY*( 6) C 13 s( 11.80%)p 0.28( 3.28%)d 7.20( 84.92%) 200. (0.00002) RY*( 7) C 13 s( 2.00%)p 0.83( 1.66%)d48.19( 96.34%) 201. (0.00001) RY*( 8) C 13 s( 0.81%)p 0.59( 0.48%)d99.99( 98.70%) 202. (0.00001) RY*( 9) C 13 s( 0.27%)p 2.04( 0.54%)d99.99( 99.19%) 203. (0.00220) RY*( 1) H 14 s( 98.98%)p 0.01( 1.02%) 0.0049 0.9949 0.0473 -0.0545 -0.0708 204. (0.00020) RY*( 2) H 14 s( 0.04%)p99.99( 99.96%) 0.0030 0.0190 -0.1078 0.8724 -0.4763 205. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0098 0.0050 0.8597 0.3224 0.3962 206. (0.00004) RY*( 4) H 14 s( 1.07%)p92.65( 98.93%) 207. (0.00171) RY*( 1) H 15 s( 97.79%)p 0.02( 2.21%) 0.0045 0.9889 0.0439 -0.1310 0.0552 208. (0.00023) RY*( 2) H 15 s( 0.53%)p99.99( 99.47%) -0.0005 0.0726 -0.9130 0.3352 0.2209 209. (0.00017) RY*( 3) H 15 s( 0.22%)p99.99( 99.78%) -0.0030 0.0466 -0.2777 -0.1410 -0.9491 210. (0.00004) RY*( 4) H 15 s( 1.57%)p62.82( 98.43%) 211. (0.00208) RY*( 1) H 16 s( 98.46%)p 0.02( 1.54%) 0.0056 0.9923 -0.1179 0.0045 -0.0384 212. (0.00019) RY*( 2) H 16 s( 0.26%)p99.99( 99.74%) -0.0012 0.0514 0.6481 0.4539 -0.6094 213. (0.00014) RY*( 3) H 16 s( 0.04%)p99.99( 99.96%) -0.0115 0.0158 0.2318 -0.8822 -0.4093 214. (0.00004) RY*( 4) H 16 s( 1.34%)p73.57( 98.66%) 215. (0.00515) RY*( 1) H 17 s( 99.46%)p 0.01( 0.54%) 0.0085 0.9973 -0.0603 -0.0026 -0.0417 216. (0.00020) RY*( 2) H 17 s( 0.38%)p99.99( 99.62%) -0.0023 0.0619 0.5155 -0.3958 0.7575 217. (0.00009) RY*( 3) H 17 s( 0.21%)p99.99( 99.79%) 218. (0.00005) RY*( 4) H 17 s( 0.07%)p99.99( 99.93%) 219. (0.00462) RY*( 1) H 18 s( 99.66%)p 0.00( 0.34%) 0.0083 0.9983 0.0075 0.0359 0.0455 220. (0.00020) RY*( 2) H 18 s( 0.03%)p99.99( 99.97%) 0.0179 -0.0035 -0.5748 0.7163 -0.3953 221. (0.00012) RY*( 3) H 18 s( 0.37%)p99.99( 99.63%) -0.0164 0.0583 -0.0995 -0.5394 -0.8339 222. (0.00004) RY*( 4) H 18 s( 0.07%)p99.99( 99.93%) 223. (0.02051) RY*( 1) C 19 s( 19.13%)p 4.22( 80.72%)d 0.01( 0.15%) -0.0000 -0.0665 0.4323 0.0067 0.0152 0.0323 -0.6360 -0.0459 0.6319 0.0237 -0.0142 0.0152 -0.0082 -0.0198 224. (0.01277) RY*( 2) C 19 s( 0.42%)p99.99( 63.73%)d86.05( 35.85%) -0.0000 -0.0122 0.0634 -0.0281 0.3335 -0.0418 0.5510 -0.0499 0.4663 0.2881 -0.1103 0.2474 -0.2217 -0.3911 225. (0.00675) RY*( 3) C 19 s( 0.02%)p99.99( 4.66%)d99.99( 95.32%) -0.0000 -0.0006 0.0152 -0.0724 -0.1951 0.0197 0.0311 0.0213 0.0380 -0.7315 0.1481 0.3567 -0.4971 -0.1478 226. (0.00379) RY*( 4) C 19 s( 0.33%)p99.83( 33.35%)d99.99( 66.32%) -0.0000 -0.0020 0.0578 -0.0026 0.1618 0.0209 0.3903 0.0047 0.3930 -0.4315 0.0230 -0.5196 0.1340 0.4343 227. (0.00328) RY*( 5) C 19 s( 17.76%)p 3.56( 63.25%)d 1.07( 18.99%) -0.0000 0.0117 0.4212 -0.0359 -0.7349 0.0311 0.2987 -0.0152 0.0268 0.1175 0.1692 -0.2295 0.1245 -0.2816 228. (0.00249) RY*( 6) C 19 s( 18.46%)p 1.08( 19.87%)d 3.34( 61.68%) -0.0000 0.0026 0.4296 0.0212 0.2409 0.0398 -0.0540 -0.0284 -0.3672 -0.0721 -0.4699 -0.4336 -0.3982 -0.2102 229. (0.00104) RY*( 7) C 19 s( 40.75%)p 0.30( 12.20%)d 1.15( 47.05%) -0.0000 0.0111 0.6383 -0.0026 0.1595 -0.0164 0.1909 -0.0293 -0.2428 0.0723 0.1360 0.4506 0.0606 0.4899 230. (0.00051) RY*( 8) C 19 s( 2.18%)p10.49( 22.88%)d34.35( 74.94%) -0.0000 -0.0022 0.1477 -0.0139 0.4430 0.0019 -0.0685 0.0011 -0.1665 -0.1406 0.6813 -0.1749 0.2274 -0.4279 231. (0.00007) RY*( 9) C 19 s( 1.03%)p 0.44( 0.45%)d95.80( 98.52%) 232. (0.00357) RY*( 1) C 20 s( 0.01%)p99.99( 94.17%)d99.99( 5.82%) -0.0000 0.0075 0.0066 0.0180 0.5129 0.0229 0.7958 0.0061 -0.2108 -0.0109 0.0356 -0.0078 -0.2376 0.0166 233. (0.00246) RY*( 2) C 20 s( 7.08%)p12.22( 86.48%)d 0.91( 6.44%) 0.0000 0.0191 0.2654 0.0018 0.2128 0.0178 0.0740 -0.0129 0.9020 -0.0306 -0.1688 0.1347 -0.1160 -0.0583 234. (0.00149) RY*( 3) C 20 s( 0.31%)p99.99( 92.24%)d24.35( 7.45%) -0.0000 -0.0148 0.0533 -0.0106 0.7765 0.0028 -0.5558 -0.0116 -0.1011 -0.0534 0.1426 -0.2115 -0.0610 0.0538 235. (0.00070) RY*( 4) C 20 s( 67.19%)p 0.07( 5.04%)d 0.41( 27.77%) 0.0000 -0.0027 0.8197 0.0089 -0.1898 -0.0090 0.0708 -0.0076 -0.0955 -0.1338 0.2857 -0.4177 -0.0068 -0.0606 236. (0.00034) RY*( 5) C 20 s( 1.12%)p 4.47( 5.01%)d83.80( 93.87%) -0.0000 -0.0002 0.1058 -0.0031 0.1986 -0.0006 0.1025 0.0034 -0.0118 -0.0186 0.2636 0.3601 0.7899 -0.3395 237. (0.00013) RY*( 6) C 20 s( 0.39%)p 4.96( 1.92%)d99.99( 97.70%) 0.0000 0.0052 0.0619 -0.0186 0.0613 0.0094 0.0927 -0.0057 0.0796 0.7311 -0.1374 -0.3079 0.3605 0.4458 238. (0.00010) RY*( 7) C 20 s( 7.35%)p 1.13( 8.30%)d11.48( 84.35%) 239. (0.00007) RY*( 8) C 20 s( 15.44%)p 0.35( 5.41%)d 5.13( 79.15%) 240. (0.00004) RY*( 9) C 20 s( 1.19%)p 1.27( 1.52%)d81.70( 97.29%) 241. (0.00400) RY*( 1) C 21 s( 6.20%)p13.32( 82.60%)d 1.80( 11.19%) 0.0000 0.0206 0.2482 -0.0253 -0.2978 -0.0155 -0.6846 -0.0356 -0.5163 0.2258 0.1165 0.1223 0.1313 -0.1233 242. (0.00363) RY*( 2) C 21 s( 0.74%)p99.99( 86.23%)d17.64( 13.03%) 0.0000 -0.0225 0.0829 -0.0069 0.2604 0.0373 -0.5252 -0.0152 0.7190 0.2121 -0.1952 0.1750 0.0684 -0.1090 243. (0.00189) RY*( 3) C 21 s( 23.67%)p 0.34( 8.05%)d 2.88( 68.27%) 0.0000 -0.0130 0.4864 0.0136 0.2638 0.0214 -0.0997 -0.0194 -0.0016 -0.4824 0.2830 0.0177 -0.5422 -0.2750 244. (0.00132) RY*( 4) C 21 s( 11.03%)p 6.89( 76.00%)d 1.18( 12.97%) 0.0000 0.0141 0.3319 0.0110 -0.7709 -0.0104 0.1530 -0.0064 0.3769 -0.2692 0.0195 0.1739 0.1612 -0.0250 245. (0.00099) RY*( 5) C 21 s( 6.44%)p 0.93( 5.99%)d13.60( 87.57%) 0.0000 -0.0061 0.2537 0.0034 0.0182 0.0227 -0.2103 -0.0163 0.1207 -0.1117 0.1357 -0.7606 0.1757 0.4852 246. (0.00031) RY*( 6) C 21 s( 3.18%)p 3.47( 11.03%)d26.96( 85.79%) 0.0000 -0.0039 0.1783 0.0090 -0.2430 0.0392 0.1947 -0.0254 0.1055 0.6805 0.0055 -0.3157 -0.5114 -0.1833 247. (0.00023) RY*( 7) C 21 s( 20.70%)p 0.27( 5.69%)d 3.56( 73.61%) -0.0000 0.0002 0.4549 0.0002 0.0936 0.0077 0.0867 0.0067 -0.2013 -0.0020 -0.7570 0.1571 -0.1272 0.3496 248. (0.00004) RY*( 8) C 21 s( 25.27%)p 0.88( 22.28%)d 2.08( 52.45%) 249. (0.00002) RY*( 9) C 21 s( 2.81%)p 0.89( 2.50%)d33.72( 94.69%) 250. (0.00514) RY*( 1) C 22 s( 1.14%)p82.17( 93.68%)d 4.54( 5.18%) -0.0000 0.0074 0.1065 0.0170 0.6682 0.0189 0.6314 -0.0057 -0.3017 0.0933 0.0355 0.0924 0.1256 -0.1324 251. (0.00240) RY*( 2) C 22 s( 1.22%)p67.41( 82.01%)d13.78( 16.77%) -0.0000 0.0259 0.1072 0.0094 0.2830 -0.0070 0.1119 0.0058 0.8529 0.1494 0.2447 -0.2081 0.0662 0.1944 252. (0.00121) RY*( 3) C 22 s( 3.69%)p21.22( 78.35%)d 4.86( 17.96%) 0.0000 -0.0053 0.1921 0.0024 -0.5576 -0.0123 0.6513 -0.0146 0.2190 -0.2660 -0.0521 0.0162 -0.0762 -0.3163 253. (0.00073) RY*( 4) C 22 s( 37.45%)p 0.26( 9.82%)d 1.41( 52.73%) 0.0000 0.0014 0.6120 -0.0109 0.1900 0.0040 -0.2488 -0.0086 -0.0006 -0.0782 0.1602 0.1070 -0.6381 -0.2772 254. (0.00038) RY*( 5) C 22 s( 33.03%)p 0.07( 2.24%)d 1.96( 64.73%) 0.0000 0.0008 0.5747 -0.0102 0.0803 0.0004 -0.1171 -0.0050 0.0458 -0.3488 -0.5116 0.0713 0.4272 0.2763 255. (0.00013) RY*( 6) C 22 s( 1.63%)p 5.46( 8.92%)d54.72( 89.45%) -0.0000 -0.0035 0.1278 0.0139 -0.1946 -0.0242 0.2239 -0.0079 -0.0183 0.5141 -0.1775 0.4374 -0.3015 0.5626 256. (0.00003) RY*( 7) C 22 s( 5.08%)p 2.02( 10.29%)d16.65( 84.62%) 257. (0.00003) RY*( 8) C 22 s( 7.86%)p 0.62( 4.84%)d11.11( 87.30%) 258. (0.00002) RY*( 9) C 22 s( 8.97%)p 1.11( 9.92%)d 9.04( 81.11%) 259. (0.00455) RY*( 1) C 23 s( 0.90%)p99.99( 92.19%)d 7.67( 6.91%) -0.0000 0.0101 0.0944 0.0013 0.1251 -0.0045 -0.0975 -0.0275 -0.9465 -0.0919 -0.0176 0.2323 -0.0514 0.0615 260. (0.00194) RY*( 2) C 23 s( 1.80%)p45.00( 80.88%)d 9.64( 17.32%) -0.0000 0.0221 0.1322 -0.0032 0.0810 -0.0058 -0.8873 -0.0001 0.1217 0.1144 0.0300 -0.0325 -0.3917 0.0691 261. (0.00113) RY*( 3) C 23 s( 17.35%)p 3.59( 62.30%)d 1.17( 20.36%) 0.0000 -0.0039 0.4165 -0.0156 0.7769 0.0143 0.0920 -0.0028 0.1020 0.1233 0.3898 -0.0118 0.1906 -0.0036 262. (0.00088) RY*( 4) C 23 s( 25.63%)p 1.30( 33.23%)d 1.61( 41.14%) 0.0000 0.0011 0.5062 0.0066 -0.5593 0.0151 -0.1377 0.0015 -0.0165 -0.1963 0.5083 0.0144 0.3365 -0.0325 263. (0.00032) RY*( 5) C 23 s( 35.08%)p 0.00( 0.06%)d 1.85( 64.86%) 0.0000 -0.0014 0.5922 -0.0053 -0.0088 0.0081 -0.0196 0.0041 -0.0054 0.0395 -0.7114 -0.1942 0.1651 -0.2757 264. (0.00011) RY*( 6) C 23 s( 0.32%)p17.27( 5.61%)d99.99( 94.06%) 0.0000 -0.0020 0.0570 0.0273 -0.2125 0.0000 0.0745 0.0047 -0.0682 0.9379 0.0552 0.2360 0.0389 -0.0262 265. (0.00008) RY*( 7) C 23 s( 9.60%)p 1.56( 14.95%)d 7.86( 75.46%) 266. (0.00002) RY*( 8) C 23 s( 8.97%)p 1.11( 9.94%)d 9.04( 81.10%) 267. (0.00001) RY*( 9) C 23 s( 0.41%)p 2.33( 0.96%)d99.99( 98.63%) 268. (0.00449) RY*( 1) C 24 s( 3.42%)p26.53( 90.70%)d 1.72( 5.88%) -0.0000 0.0230 0.1834 0.0205 0.5648 -0.0239 -0.6497 0.0125 0.4059 -0.1475 0.0585 0.0698 0.1153 -0.1242 269. (0.00174) RY*( 2) C 24 s( 4.29%)p13.88( 59.58%)d 8.42( 36.12%) 0.0000 -0.0211 0.2061 -0.0124 -0.5061 -0.0016 -0.0170 0.0066 0.5824 0.1801 0.3715 0.3706 -0.2257 -0.0499 270. (0.00098) RY*( 3) C 24 s( 1.60%)p48.49( 77.72%)d12.90( 20.68%) -0.0000 -0.0001 0.1266 0.0048 -0.3748 0.0104 -0.6175 0.0118 -0.5051 0.2534 0.0469 -0.0900 -0.0912 -0.3520 271. (0.00054) RY*( 4) C 24 s( 46.35%)p 0.33( 15.23%)d 0.83( 38.42%) 0.0000 0.0064 0.6808 -0.0145 0.2309 0.0022 0.1035 0.0061 -0.2968 0.3310 0.2072 0.1638 0.1077 0.4396 272. (0.00034) RY*( 5) C 24 s( 8.31%)p 2.44( 20.25%)d 8.59( 71.44%) 0.0000 0.0034 0.2883 -0.0126 0.2969 -0.0120 0.3232 -0.0065 0.0976 0.3241 -0.2676 -0.1244 -0.4332 -0.5784 273. (0.00017) RY*( 6) C 24 s( 3.27%)p 1.34( 4.37%)d28.24( 92.36%) -0.0000 0.0008 0.1809 0.0107 -0.0605 0.0185 -0.1434 0.0158 -0.1370 -0.4709 -0.3920 0.3076 -0.6175 0.2690 274. (0.00005) RY*( 7) C 24 s( 4.53%)p 2.69( 12.20%)d18.36( 83.27%) 275. (0.00003) RY*( 8) C 24 s( 10.27%)p 0.73( 7.53%)d 8.01( 82.20%) 276. (0.00001) RY*( 9) C 24 s( 18.05%)p 0.69( 12.46%)d 3.85( 69.49%) 277. (0.00543) RY*( 1) H 25 s( 99.64%)p 0.00( 0.36%) 0.0080 0.9982 -0.0246 -0.0518 -0.0174 278. (0.00018) RY*( 2) H 25 s( 0.09%)p99.99( 99.91%) -0.0140 0.0260 0.2155 0.6433 -0.7341 279. (0.00011) RY*( 3) H 25 s( 0.12%)p99.99( 99.88%) -0.0151 0.0318 0.9432 0.0543 0.3259 280. (0.00006) RY*( 4) H 25 s( 0.27%)p99.99( 99.73%) 281. (0.00221) RY*( 1) H 26 s( 99.26%)p 0.01( 0.74%) 0.0056 0.9963 0.0162 0.0642 -0.0546 282. (0.00017) RY*( 2) H 26 s( 0.17%)p99.99( 99.83%) -0.0050 0.0407 -0.7221 -0.6493 -0.2350 283. (0.00015) RY*( 3) H 26 s( 0.01%)p99.99( 99.99%) 0.0023 0.0114 0.6878 -0.6410 -0.3405 284. (0.00004) RY*( 4) H 26 s( 0.65%)p99.99( 99.35%) 285. (0.00269) RY*( 1) H 27 s( 99.31%)p 0.01( 0.69%) 0.0051 0.9965 -0.0510 -0.0060 -0.0653 286. (0.00021) RY*( 2) H 27 s( 0.63%)p99.99( 99.37%) -0.0062 0.0792 0.7296 0.2965 0.6111 287. (0.00015) RY*( 3) H 27 s( 0.04%)p99.99( 99.96%) 0.0154 0.0107 0.4449 -0.8897 -0.1007 288. (0.00002) RY*( 4) H 27 s( 0.13%)p99.99( 99.87%) 289. (0.00217) RY*( 1) H 28 s( 99.25%)p 0.01( 0.75%) 0.0054 0.9962 0.0185 0.0623 -0.0575 290. (0.00018) RY*( 2) H 28 s( 0.02%)p99.99( 99.98%) -0.0056 0.0142 -0.2323 0.5697 0.7882 291. (0.00015) RY*( 3) H 28 s( 0.00%)p 1.00(100.00%) 0.0027 0.0035 -0.9628 -0.0196 -0.2696 292. (0.00004) RY*( 4) H 28 s( 0.83%)p99.99( 99.17%) 293. (0.00254) RY*( 1) H 29 s( 99.47%)p 0.01( 0.53%) 0.0041 0.9974 0.0675 0.0227 0.0136 294. (0.00020) RY*( 2) H 29 s( 0.06%)p99.99( 99.94%) -0.0055 0.0237 -0.0177 -0.9994 0.0172 295. (0.00020) RY*( 3) H 29 s( 0.30%)p99.99( 99.70%) -0.0022 0.0551 -0.6652 0.0003 -0.7447 296. (0.00004) RY*( 4) H 29 s( 0.27%)p99.99( 99.73%) 297. (0.00140) RY*( 1) H 30 s( 99.22%)p 0.01( 0.78%) 0.0040 0.9961 0.0681 -0.0309 0.0475 298. (0.00020) RY*( 2) H 30 s( 0.01%)p99.99( 99.99%) 0.0070 0.0093 -0.5224 0.3481 0.7783 299. (0.00011) RY*( 3) H 30 s( 0.72%)p99.99( 99.28%) -0.0141 0.0837 -0.5325 0.5748 -0.6154 300. (0.00003) RY*( 4) H 30 s( 0.15%)p99.99( 99.85%) 301. (0.00315) RY*( 1) H 31 s( 99.59%)p 0.00( 0.41%) 0.0055 0.9979 -0.0574 -0.0244 0.0158 302. (0.00018) RY*( 2) H 31 s( 0.08%)p99.99( 99.92%) -0.0063 0.0282 0.0317 0.5275 -0.8484 303. (0.00014) RY*( 3) H 31 s( 0.02%)p99.99( 99.98%) 0.0029 0.0155 0.4669 -0.7588 -0.4539 304. (0.00004) RY*( 4) H 31 s( 0.41%)p99.99( 99.59%) 305. (0.00239) RY*( 1) H 32 s( 99.35%)p 0.01( 0.65%) 0.0053 0.9967 -0.0334 0.0604 0.0416 306. (0.00019) RY*( 2) H 32 s( 0.03%)p99.99( 99.97%) 0.0060 0.0167 0.0861 -0.7099 0.6988 307. (0.00012) RY*( 3) H 32 s( 0.02%)p99.99( 99.98%) 0.0013 0.0153 0.9711 0.2165 0.0998 308. (0.00004) RY*( 4) H 32 s( 0.69%)p99.99( 99.31%) 309. (0.00192) RY*( 1) H 33 s( 99.49%)p 0.01( 0.51%) 0.0046 0.9974 -0.0483 0.0512 -0.0126 310. (0.00019) RY*( 2) H 33 s( 0.03%)p99.99( 99.97%) -0.0047 0.0177 -0.3557 -0.4829 0.8000 311. (0.00014) RY*( 3) H 33 s( 0.01%)p 1.00( 99.99%) 0.0009 0.0075 -0.4154 -0.6850 -0.5984 312. (0.00004) RY*( 4) H 33 s( 0.57%)p99.99( 99.43%) 313. (0.00266) RY*( 1) H 34 s( 99.27%)p 0.01( 0.73%) 0.0057 0.9963 0.0346 -0.0590 0.0512 314. (0.00019) RY*( 2) H 34 s( 0.46%)p99.99( 99.54%) -0.0037 0.0677 -0.8572 0.4731 -0.1916 315. (0.00012) RY*( 3) H 34 s( 0.00%)p 1.00(100.00%) 0.0014 0.0054 0.2931 0.7634 0.5756 316. (0.00004) RY*( 4) H 34 s( 0.36%)p99.99( 99.64%) 317. (0.00236) RY*( 1) O 35 s( 8.35%)p10.72( 89.57%)d 0.25( 2.08%) 0.0000 0.0061 0.2889 -0.0028 -0.7410 0.0032 0.4888 -0.0049 -0.3281 -0.1216 0.0494 -0.0444 -0.0010 0.0402 318. (0.00193) RY*( 2) O 35 s( 6.44%)p13.33( 85.80%)d 1.21( 7.76%) -0.0000 -0.0091 0.2536 0.0005 -0.2264 -0.0048 0.1338 0.0022 0.8882 0.0473 0.0215 0.0305 -0.1552 -0.2233 319. (0.00119) RY*( 3) O 35 s( 77.31%)p 0.20( 15.83%)d 0.09( 6.86%) 0.0000 -0.0045 0.8793 -0.0049 0.3279 -0.0041 -0.1251 -0.0004 -0.1874 0.0878 -0.1019 -0.1690 -0.1227 -0.0828 320. (0.00032) RY*( 4) O 35 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) -0.0000 -0.0028 0.0056 0.0022 0.4023 0.0092 0.6708 -0.0005 -0.0701 0.2942 0.1803 0.4946 0.0116 -0.1391 321. (0.00016) RY*( 5) O 35 s( 0.01%)p99.99( 3.98%)d99.99( 96.01%) 0.0000 0.0013 0.0110 -0.0023 0.1896 -0.0033 0.0595 0.0009 -0.0176 -0.8312 0.2127 0.1778 -0.4365 -0.0420 322. (0.00009) RY*( 6) O 35 s( 1.55%)p24.51( 37.90%)d39.17( 60.56%) 323. (0.00002) RY*( 7) O 35 s( 3.52%)p 0.53( 1.86%)d26.84( 94.62%) 324. (0.00001) RY*( 8) O 35 s( 0.05%)p 9.27( 0.49%)d99.99( 99.46%) 325. (0.00001) RY*( 9) O 35 s( 2.78%)p 1.12( 3.11%)d33.82( 94.10%) 326. (0.00210) RY*( 1) O 36 s( 0.23%)p99.99( 98.56%)d 5.19( 1.21%) 0.0000 0.0014 0.0482 -0.0024 -0.4748 -0.0034 -0.3836 -0.0027 -0.7830 -0.0430 0.0248 -0.0426 0.0417 0.0778 327. (0.00074) RY*( 2) O 36 s( 1.65%)p58.64( 96.84%)d 0.91( 1.51%) 0.0000 0.0010 0.1285 -0.0053 0.8645 0.0008 -0.2630 0.0038 -0.3896 0.0955 0.0130 -0.0169 0.0713 -0.0202 328. (0.00037) RY*( 3) O 36 s( 91.49%)p 0.08( 7.08%)d 0.02( 1.43%) -0.0000 -0.0051 0.9565 -0.0001 -0.0750 -0.0146 0.2540 0.0095 -0.0195 0.0211 0.0531 0.0939 0.0123 0.0450 329. (0.00018) RY*( 4) O 36 s( 4.61%)p20.29( 93.56%)d 0.40( 1.83%) 0.0000 0.0116 0.2144 0.0019 -0.0734 0.0090 -0.8401 -0.0076 0.4735 -0.0397 0.0334 0.0996 0.0706 0.0265 330. (0.00005) RY*( 5) O 36 s( 1.87%)p 0.58( 1.08%)d51.76( 97.05%) 331. (0.00001) RY*( 6) O 36 s( 0.02%)p11.26( 0.19%)d99.99( 99.79%) 332. (0.00002) RY*( 7) O 36 s( 0.03%)p45.87( 1.39%)d99.99( 98.58%) 333. (0.00001) RY*( 8) O 36 s( 0.09%)p10.32( 0.88%)d99.99( 99.04%) 334. (0.00001) RY*( 9) O 36 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 335. (0.02008) RY*( 1) C 37 s( 20.95%)p 3.76( 78.76%)d 0.01( 0.29%) -0.0000 -0.0670 0.4527 -0.0299 0.6297 -0.0209 0.3272 0.0359 -0.5305 -0.0395 0.0036 0.0366 0.0007 -0.0015 336. (0.01289) RY*( 2) C 37 s( 0.07%)p99.99( 58.68%)d99.99( 41.25%) -0.0000 -0.0141 0.0213 0.0250 -0.3039 -0.0641 0.6851 -0.0048 0.1429 -0.4501 -0.1047 0.3923 0.2029 -0.0625 337. (0.00647) RY*( 3) C 37 s( 0.04%)p71.76( 3.13%)d99.99( 96.83%) 0.0000 0.0025 0.0207 0.0458 0.0862 0.0091 -0.0080 0.0582 0.1351 0.0210 -0.2486 0.3662 -0.5123 0.7138 338. (0.00365) RY*( 4) C 37 s( 2.64%)p12.80( 33.80%)d24.06( 63.56%) -0.0000 -0.0028 0.1625 -0.0150 -0.1907 0.0079 0.5245 0.0214 0.1604 0.6286 -0.1021 -0.4318 0.0564 0.2009 339. (0.00316) RY*( 5) C 37 s( 15.85%)p 4.11( 65.11%)d 1.20( 19.04%) -0.0000 0.0185 0.3977 -0.0021 0.3666 -0.0109 -0.1198 0.0424 0.7074 -0.2736 -0.0035 -0.2128 0.2461 0.0984 340. (0.00239) RY*( 6) C 37 s( 18.43%)p 1.35( 24.81%)d 3.08( 56.76%) -0.0000 0.0018 0.4293 -0.0451 -0.2942 -0.0103 -0.3504 0.0173 -0.1908 0.1908 -0.3778 0.3000 0.5270 0.1440 341. (0.00105) RY*( 7) C 37 s( 37.29%)p 0.31( 11.41%)d 1.38( 51.31%) 0.0000 0.0136 0.6105 0.0002 -0.3066 -0.0314 -0.0645 -0.0078 0.1220 0.0766 0.1742 0.1420 -0.5403 -0.4059 342. (0.00030) RY*( 8) C 37 s( 3.70%)p 6.38( 23.59%)d19.67( 72.71%) -0.0000 -0.0063 0.1922 0.0101 -0.3671 -0.0062 -0.0627 0.0128 -0.3113 -0.5261 -0.0492 -0.5818 -0.1140 0.3105 343. (0.00005) RY*( 9) C 37 s( 1.20%)p 1.43( 1.71%)d80.78( 97.09%) 344. (0.00319) RY*( 1) C 38 s( 0.02%)p99.99( 93.07%)d99.99( 6.92%) -0.0000 0.0116 -0.0042 -0.0206 -0.8741 0.0174 0.2364 0.0043 0.3316 -0.0139 -0.2226 0.1147 -0.0632 0.0480 345. (0.00237) RY*( 2) C 38 s( 7.96%)p10.62( 84.52%)d 0.94( 7.52%) -0.0000 0.0223 0.2812 -0.0144 0.2357 -0.0009 0.8826 0.0122 -0.1021 0.0283 -0.0038 0.2698 0.0203 0.0344 346. (0.00097) RY*( 3) C 38 s( 31.64%)p 0.90( 28.53%)d 1.26( 39.83%) 0.0000 -0.0127 0.5624 -0.0059 -0.1689 -0.0137 -0.0690 0.0004 -0.5017 0.0625 -0.3576 -0.4485 0.0287 0.2540 347. (0.00049) RY*( 4) C 38 s( 36.00%)p 0.92( 33.05%)d 0.86( 30.94%) -0.0000 0.0061 0.6000 0.0011 0.0625 0.0057 -0.0739 -0.0130 0.5665 -0.2873 0.4077 -0.2063 0.1073 0.0811 348. (0.00029) RY*( 5) C 38 s( 3.93%)p 6.89( 27.05%)d17.58( 69.02%) -0.0000 0.0039 0.1981 0.0013 0.2563 0.0042 -0.1571 -0.0073 0.4243 0.4532 -0.5903 0.1823 0.2954 -0.1261 349. (0.00012) RY*( 6) C 38 s( 0.43%)p 9.26( 3.96%)d99.99( 95.61%) 0.0000 0.0043 0.0653 0.0046 -0.1158 -0.0068 0.1356 0.0215 -0.0855 0.0307 0.0562 -0.3420 0.1434 -0.9025 350. (0.00007) RY*( 7) C 38 s( 0.17%)p50.51( 8.34%)d99.99( 91.50%) 351. (0.00003) RY*( 8) C 38 s( 0.61%)p 5.29( 3.24%)d99.99( 96.15%) 352. (0.00003) RY*( 9) C 38 s( 19.34%)p 0.95( 18.29%)d 3.22( 62.37%) 353. (0.00393) RY*( 1) C 39 s( 6.19%)p13.26( 82.04%)d 1.90( 11.77%) 0.0000 0.0203 0.2479 0.0121 0.3821 -0.0434 -0.7772 0.0102 -0.2612 -0.2753 0.0967 -0.0267 0.0432 -0.1732 354. (0.00359) RY*( 2) C 39 s( 0.69%)p99.99( 84.92%)d20.92( 14.39%) 0.0000 -0.0224 0.0799 -0.0223 0.3827 -0.0027 0.5290 0.0354 -0.6490 -0.1029 0.0951 0.2254 0.1648 -0.2153 355. (0.00194) RY*( 3) C 39 s( 26.41%)p 0.12( 3.25%)d 2.66( 70.34%) 0.0000 -0.0108 0.5138 -0.0320 -0.0356 -0.0084 0.0515 0.0114 -0.1653 -0.1778 -0.3171 0.1746 -0.2578 0.6887 356. (0.00110) RY*( 4) C 39 s( 4.27%)p15.93( 68.01%)d 6.49( 27.73%) -0.0000 0.0168 0.2059 0.0087 0.5730 -0.0040 0.1858 -0.0221 0.5627 -0.0202 0.4617 0.1597 -0.1661 0.1028 357. (0.00099) RY*( 5) C 39 s( 9.63%)p 0.93( 9.00%)d 8.45( 81.36%) 0.0000 -0.0034 0.3103 -0.0215 0.2750 -0.0068 0.0813 0.0156 -0.0839 0.5247 -0.1297 -0.7208 0.0361 0.0270 358. (0.00027) RY*( 6) C 39 s( 8.21%)p 1.41( 11.56%)d 9.77( 80.23%) -0.0000 0.0011 0.2866 0.0140 -0.2389 0.0116 -0.1863 -0.0051 -0.1532 0.6934 0.2863 0.4742 -0.0823 -0.0883 359. (0.00027) RY*( 7) C 39 s( 13.44%)p 1.06( 14.18%)d 5.38( 72.37%) 0.0000 -0.0007 0.3666 -0.0307 0.0792 -0.0016 0.0512 0.0247 0.3625 0.0194 -0.6033 0.2783 0.3477 -0.4013 360. (0.00004) RY*( 8) C 39 s( 24.83%)p 0.88( 21.94%)d 2.14( 53.23%) 361. (0.00002) RY*( 9) C 39 s( 6.37%)p 0.86( 5.48%)d13.85( 88.15%) 362. (0.00504) RY*( 1) C 40 s( 1.29%)p72.26( 93.32%)d 4.17( 5.39%) -0.0000 0.0079 0.1134 -0.0246 -0.9525 0.0078 0.1218 0.0047 0.1021 -0.1807 0.1356 0.0151 0.0354 -0.0367 363. (0.00242) RY*( 2) C 40 s( 1.49%)p55.05( 82.10%)d11.00( 16.41%) -0.0000 0.0264 0.1192 -0.0019 0.0945 0.0067 0.8887 -0.0112 -0.1489 -0.0139 -0.1273 -0.3457 -0.0703 -0.1525 364. (0.00106) RY*( 3) C 40 s( 7.83%)p 8.26( 64.72%)d 3.50( 27.45%) 0.0000 -0.0060 0.2798 -0.0028 0.1612 -0.0142 0.2361 -0.0061 0.7518 -0.1432 0.0016 0.2112 0.0975 0.4471 365. (0.00067) RY*( 4) C 40 s( 29.40%)p 0.66( 19.52%)d 1.74( 51.08%) 0.0000 0.0024 0.5422 0.0018 -0.0248 -0.0064 -0.0730 0.0151 -0.4347 -0.2650 -0.5165 0.3019 -0.1487 0.2460 366. (0.00040) RY*( 5) C 40 s( 30.91%)p 0.13( 4.02%)d 2.11( 65.08%) 0.0000 0.0020 0.5559 0.0066 0.0096 -0.0059 0.0372 0.0109 -0.1962 0.6041 0.5096 0.1089 0.0890 0.0797 367. (0.00014) RY*( 6) C 40 s( 3.96%)p 2.75( 10.92%)d21.47( 85.11%) -0.0000 -0.0046 0.1991 -0.0005 0.0233 -0.0117 -0.0058 -0.0262 0.3284 0.1585 -0.1840 0.3729 -0.3380 -0.7340 368. (0.00002) RY*( 7) C 40 s( 2.44%)p 3.09( 7.53%)d36.88( 90.03%) 369. (0.00002) RY*( 8) C 40 s( 0.76%)p 0.22( 0.17%)d99.99( 99.07%) 370. (0.00002) RY*( 9) C 40 s( 21.99%)p 0.81( 17.77%)d 2.74( 60.24%) 371. (0.00455) RY*( 1) C 41 s( 0.79%)p99.99( 92.08%)d 9.06( 7.13%) -0.0000 0.0094 0.0882 -0.0115 -0.4753 -0.0255 -0.8324 0.0005 0.0347 0.0263 0.0826 0.1541 -0.1998 0.0097 372. (0.00200) RY*( 2) C 41 s( 2.12%)p38.79( 82.11%)d 7.45( 15.78%) -0.0000 0.0228 0.1437 0.0046 0.4666 -0.0045 -0.2726 -0.0021 -0.7274 0.0000 -0.3626 0.1349 -0.0834 -0.0332 373. (0.00119) RY*( 3) C 41 s( 18.53%)p 3.33( 61.63%)d 1.07( 19.84%) 0.0000 -0.0027 0.4304 0.0032 -0.5576 -0.0006 0.3118 0.0228 -0.4556 -0.2630 0.0469 -0.3257 -0.1312 -0.0609 374. (0.00084) RY*( 4) C 41 s( 23.76%)p 1.38( 32.83%)d 1.83( 43.41%) 0.0000 0.0005 0.4874 -0.0106 0.4685 0.0080 -0.2030 0.0074 0.2595 -0.2112 0.2998 -0.4425 -0.2438 0.2107 375. (0.00032) RY*( 5) C 41 s( 32.14%)p 0.00( 0.13%)d 2.11( 67.73%) 0.0000 -0.0010 0.5669 0.0030 0.0091 0.0048 -0.0321 0.0091 -0.0087 0.2344 0.2249 0.2827 0.7005 -0.0328 376. (0.00011) RY*( 6) C 41 s( 0.51%)p12.25( 6.21%)d99.99( 93.28%) 0.0000 -0.0026 0.0711 -0.0186 0.0909 0.0116 -0.0847 -0.0172 0.2142 -0.5508 -0.1428 0.0838 0.1005 -0.7694 377. (0.00008) RY*( 7) C 41 s( 12.07%)p 1.19( 14.33%)d 6.10( 73.60%) 378. (0.00002) RY*( 8) C 41 s( 9.64%)p 1.03( 9.92%)d 8.35( 80.45%) 379. (0.00001) RY*( 9) C 41 s( 0.51%)p 1.70( 0.86%)d99.99( 98.63%) 380. (0.00454) RY*( 1) C 42 s( 3.30%)p27.59( 91.10%)d 1.70( 5.60%) -0.0000 0.0248 0.1800 0.0044 0.0978 0.0095 0.2556 -0.0343 -0.9137 -0.0718 0.1626 -0.0190 -0.0314 0.1519 381. (0.00180) RY*( 2) C 42 s( 3.75%)p17.30( 64.85%)d 8.37( 31.40%) 0.0000 -0.0199 0.1926 0.0113 0.6638 0.0006 0.3995 0.0034 0.2194 -0.3690 -0.1315 0.1159 -0.3701 -0.1004 382. (0.00109) RY*( 3) C 42 s( 1.58%)p50.37( 79.47%)d12.01( 18.95%) -0.0000 -0.0007 0.1256 -0.0032 0.3798 0.0179 -0.7896 0.0049 -0.1633 -0.3537 -0.1410 0.0148 0.2096 -0.0178 383. (0.00053) RY*( 4) C 42 s( 47.23%)p 0.32( 15.23%)d 0.79( 37.53%) 0.0000 0.0049 0.6872 0.0138 -0.3635 0.0036 -0.1410 0.0106 -0.0044 -0.0216 0.0109 -0.1499 -0.3476 -0.4811 384. (0.00031) RY*( 5) C 42 s( 10.30%)p 1.53( 15.73%)d 7.18( 73.97%) 0.0000 0.0023 0.3209 0.0116 -0.2912 -0.0129 0.2648 -0.0003 0.0454 -0.3186 -0.4172 0.4185 0.5295 0.0926 385. (0.00016) RY*( 6) C 42 s( 2.77%)p 1.94( 5.37%)d33.16( 91.86%) -0.0000 0.0004 0.1664 -0.0118 0.0924 0.0252 -0.2019 0.0062 -0.0604 0.5494 -0.2437 0.6185 -0.3366 0.2480 386. (0.00007) RY*( 7) C 42 s( 4.47%)p 4.06( 18.15%)d17.30( 77.38%) 387. (0.00004) RY*( 8) C 42 s( 22.24%)p 0.27( 5.97%)d 3.23( 71.80%) 388. (0.00002) RY*( 9) C 42 s( 4.46%)p 0.94( 4.18%)d20.50( 91.36%) 389. (0.00233) RY*( 1) H 43 s( 99.57%)p 0.00( 0.43%) 0.0042 0.9978 0.0280 -0.0459 -0.0375 390. (0.00019) RY*( 2) H 43 s( 0.01%)p 1.00( 99.99%) -0.0057 0.0070 -0.6859 -0.6010 0.4102 391. (0.00011) RY*( 3) H 43 s( 0.01%)p 1.00( 99.99%) 0.0073 -0.0054 0.6620 -0.2816 0.6945 392. (0.00004) RY*( 4) H 43 s( 0.52%)p99.99( 99.48%) 393. (0.00232) RY*( 1) H 44 s( 99.38%)p 0.01( 0.62%) 0.0056 0.9969 -0.0683 -0.0179 0.0352 394. (0.00018) RY*( 2) H 44 s( 0.13%)p99.99( 99.87%) -0.0054 0.0353 0.8097 -0.4875 0.3247 395. (0.00014) RY*( 3) H 44 s( 0.03%)p99.99( 99.97%) -0.0002 0.0173 -0.0186 -0.5746 -0.8180 396. (0.00004) RY*( 4) H 44 s( 0.56%)p99.99( 99.44%) 397. (0.00266) RY*( 1) H 45 s( 99.09%)p 0.01( 0.91%) 0.0057 0.9954 0.0128 -0.0855 0.0406 398. (0.00022) RY*( 2) H 45 s( 0.78%)p99.99( 99.22%) -0.0055 0.0884 -0.4961 0.8015 -0.3218 399. (0.00015) RY*( 3) H 45 s( 0.03%)p99.99( 99.97%) 0.0132 0.0094 0.0889 -0.3240 -0.9417 400. (0.00002) RY*( 4) H 45 s( 0.20%)p99.99( 99.80%) 401. (0.00224) RY*( 1) H 46 s( 99.29%)p 0.01( 0.71%) 0.0054 0.9964 -0.0724 -0.0173 0.0395 402. (0.00018) RY*( 2) H 46 s( 0.03%)p99.99( 99.97%) -0.0052 0.0168 0.3181 0.7983 0.5111 403. (0.00015) RY*( 3) H 46 s( 0.01%)p 1.00( 99.99%) 0.0039 0.0085 0.5696 -0.5921 0.5701 404. (0.00004) RY*( 4) H 46 s( 0.77%)p99.99( 99.23%) 405. (0.00163) RY*( 1) H 47 s( 98.73%)p 0.01( 1.27%) 0.0042 0.9936 -0.0989 0.0536 0.0050 406. (0.00021) RY*( 2) H 47 s( 0.90%)p99.99( 99.10%) -0.0052 0.0947 0.5382 -0.7214 -0.4253 407. (0.00019) RY*( 3) H 47 s( 0.02%)p99.99( 99.98%) 0.0017 0.0147 -0.1187 -0.5671 0.8149 408. (0.00004) RY*( 4) H 47 s( 0.45%)p99.99( 99.55%) 409. (0.00144) RY*( 1) H 48 s( 99.08%)p 0.01( 0.92%) 0.0040 0.9954 -0.0229 0.0364 -0.0857 410. (0.00020) RY*( 2) H 48 s( 0.04%)p99.99( 99.96%) 0.0079 0.0182 0.5748 0.7304 0.3685 411. (0.00010) RY*( 3) H 48 s( 0.87%)p99.99( 99.13%) -0.0142 0.0919 -0.0484 -0.4191 0.9019 412. (0.00003) RY*( 4) H 48 s( 0.12%)p99.99( 99.88%) 413. (0.00199) RY*( 1) H 49 s( 99.18%)p 0.01( 0.82%) 0.0049 0.9959 0.0751 -0.0194 0.0473 414. (0.00019) RY*( 2) H 49 s( 0.04%)p99.99( 99.96%) -0.0043 0.0198 -0.6852 -0.5870 0.4308 415. (0.00013) RY*( 3) H 49 s( 0.12%)p99.99( 99.88%) 0.0023 0.0340 -0.0621 -0.5413 -0.8378 416. (0.00004) RY*( 4) H 49 s( 0.77%)p99.99( 99.23%) 417. (0.00247) RY*( 1) H 50 s( 99.47%)p 0.01( 0.53%) 0.0052 0.9973 0.0089 0.0497 0.0527 418. (0.00019) RY*( 2) H 50 s( 0.03%)p99.99( 99.97%) 0.0062 0.0151 0.5667 0.3731 -0.7344 419. (0.00012) RY*( 3) H 50 s( 0.01%)p 1.00( 99.99%) 0.0004 0.0085 -0.8103 0.4137 -0.4149 420. (0.00004) RY*( 4) H 50 s( 0.60%)p99.99( 99.40%) 421. (0.00180) RY*( 1) H 51 s( 99.47%)p 0.01( 0.53%) 0.0044 0.9973 0.0053 -0.0081 0.0720 422. (0.00018) RY*( 2) H 51 s( 0.04%)p99.99( 99.96%) -0.0047 0.0182 0.7929 0.5564 -0.2477 423. (0.00014) RY*( 3) H 51 s( 0.00%)p 1.00(100.00%) 0.0002 0.0070 0.5108 -0.8292 -0.2268 424. (0.00004) RY*( 4) H 51 s( 0.58%)p99.99( 99.42%) 425. (0.00362) RY*( 1) H 52 s( 99.59%)p 0.00( 0.41%) 0.0070 0.9979 0.0357 0.0237 -0.0477 426. (0.00018) RY*( 2) H 52 s( 0.20%)p99.99( 99.80%) -0.0066 0.0445 0.1935 -0.2680 0.9427 427. (0.00011) RY*( 3) H 52 s( 0.01%)p 1.00( 99.99%) 0.0083 -0.0017 -0.1736 0.9373 0.3022 428. (0.00007) RY*( 4) H 52 s( 0.31%)p99.99( 99.69%) 429. (0.00221) RY*( 1) O 53 s( 6.30%)p14.37( 90.59%)d 0.49( 3.10%) -0.0000 0.0077 0.2510 -0.0022 0.0928 -0.0053 -0.4316 0.0043 0.8432 0.0961 0.0209 -0.0753 -0.0816 0.0950 430. (0.00202) RY*( 2) O 53 s( 4.41%)p20.43( 90.07%)d 1.25( 5.52%) 0.0000 -0.0075 0.2098 0.0023 0.5431 0.0018 0.7284 -0.0039 0.2743 -0.1590 -0.0854 0.0980 0.0583 0.0983 431. (0.00134) RY*( 3) O 53 s( 82.13%)p 0.13( 10.78%)d 0.09( 7.09%) 0.0000 -0.0055 0.9062 0.0059 -0.2045 -0.0027 -0.0555 0.0001 -0.2506 0.0080 -0.1772 0.0407 0.1943 0.0084 432. (0.00035) RY*( 4) O 53 s( 0.01%)p 1.00( 66.81%)d 0.50( 33.19%) -0.0000 -0.0025 0.0085 -0.0042 -0.6913 0.0026 0.3194 0.0043 0.2969 -0.4348 0.0856 0.2463 -0.2437 -0.1244 433. (0.00016) RY*( 5) O 53 s( 0.04%)p74.46( 2.67%)d99.99( 97.30%) -0.0000 -0.0013 0.0189 -0.0082 0.1233 0.0031 -0.0566 0.0045 0.0904 -0.2289 0.2158 -0.1679 0.4194 -0.8185 434. (0.00009) RY*( 6) O 53 s( 0.77%)p44.69( 34.35%)d84.41( 64.88%) 435. (0.00002) RY*( 7) O 53 s( 3.52%)p 0.94( 3.31%)d26.50( 93.17%) 436. (0.00002) RY*( 8) O 53 s( 2.85%)p 0.39( 1.12%)d33.67( 96.03%) 437. (0.00001) RY*( 9) O 53 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 438. (0.00215) RY*( 1) O 54 s( 0.24%)p99.99( 98.73%)d 4.28( 1.03%) 0.0000 0.0028 0.0489 0.0010 0.2639 -0.0084 -0.9501 -0.0015 0.1218 0.0678 0.0167 -0.0603 -0.0420 -0.0020 439. (0.00066) RY*( 2) O 54 s( 3.47%)p27.31( 94.74%)d 0.52( 1.79%) 0.0000 -0.0004 0.1863 0.0100 -0.6206 0.0009 -0.2532 0.0070 -0.7057 -0.0333 0.0458 -0.0661 0.0612 -0.0809 440. (0.00035) RY*( 3) O 54 s( 88.71%)p 0.11( 10.17%)d 0.01( 1.12%) 0.0000 -0.0064 0.9418 0.0127 -0.0908 0.0025 0.0608 -0.0159 0.2988 -0.0306 -0.0016 0.0401 -0.0906 -0.0212 441. (0.00017) RY*( 4) O 54 s( 5.62%)p15.94( 89.56%)d 0.86( 4.82%) -0.0000 0.0130 0.2367 -0.0068 0.7107 0.0025 0.1435 0.0109 -0.6080 0.0108 0.1132 -0.0270 -0.1614 -0.0922 442. (0.00004) RY*( 5) O 54 s( 1.70%)p 2.05( 3.49%)d55.69( 94.80%) 443. (0.00000) RY*( 6) O 54 s( 0.20%)p 3.70( 0.74%)d99.99( 99.07%) 444. (0.00001) RY*( 7) O 54 s( 0.01%)p99.99( 1.12%)d99.99( 98.87%) 445. (0.00001) RY*( 8) O 54 s( 0.01%)p 1.00( 0.95%)d99.99( 99.04%) 446. (0.00000) RY*( 9) O 54 s( 0.03%)p26.13( 0.85%)d99.99( 99.12%) 447. (0.08273) BD*( 1) C 1 - C 4 ( 52.00%) 0.7211* C 1 s( 39.10%)p 1.56( 60.84%)d 0.00( 0.06%) 0.0001 0.6242 -0.0368 0.1673 0.0050 -0.2527 0.0190 0.7184 -0.0110 -0.0046 0.0040 -0.0178 -0.0023 0.0165 ( 48.00%) -0.6929* C 4 s( 26.73%)p 2.74( 73.20%)d 0.00( 0.07%) 0.0001 0.5170 -0.0059 -0.1326 0.0017 0.2619 0.0171 -0.8034 0.0053 -0.0026 0.0080 -0.0105 0.0003 0.0220 448. (0.09772) BD*( 1) C 1 - O 7 ( 69.96%) 0.8364* C 1 s( 27.37%)p 2.64( 72.30%)d 0.01( 0.32%) -0.0001 0.5231 0.0119 -0.3779 -0.0106 -0.5243 0.0011 -0.5500 -0.0530 0.0281 0.0234 0.0419 -0.0107 -0.0030 ( 30.04%) -0.5481* O 7 s( 33.41%)p 1.99( 66.51%)d 0.00( 0.07%) -0.0001 0.5780 0.0036 0.3491 0.0048 0.5411 0.0108 0.5003 -0.0047 0.0091 0.0140 0.0185 -0.0020 0.0111 449. (0.01792) BD*( 1) C 1 - O 8 ( 66.89%) 0.8179* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) -0.0003 0.5749 0.0523 0.1905 0.0051 0.7378 0.0497 -0.2838 -0.0357 0.0124 -0.0087 -0.0238 -0.0273 -0.0153 ( 33.11%) -0.5754* O 8 s( 44.17%)p 1.26( 55.74%)d 0.00( 0.09%) 0.0000 0.6644 0.0167 -0.1268 -0.0044 -0.7048 -0.0182 0.2103 0.0041 0.0085 -0.0042 -0.0140 -0.0211 -0.0123 450. (0.20711) BD*( 2) C 1 - O 8 ( 69.31%) 0.8325* C 1 s( 0.04%)p99.99( 99.40%)d15.02( 0.56%) 0.0000 -0.0182 0.0064 0.8867 -0.0359 -0.3340 0.0106 -0.3079 0.0038 0.0559 -0.0240 -0.0169 0.0380 0.0134 ( 30.69%) -0.5540* O 8 s( 0.05%)p99.99( 99.79%)d 2.95( 0.15%) -0.0000 -0.0228 -0.0007 0.8913 0.0064 -0.2860 0.0012 -0.3487 -0.0022 -0.0299 0.0141 0.0090 -0.0178 -0.0068 451. (0.08317) BD*( 1) C 2 - C 3 ( 47.89%) 0.6921* C 2 s( 26.82%)p 2.73( 73.11%)d 0.00( 0.07%) -0.0001 -0.5178 0.0061 -0.6198 0.0081 0.3410 0.0175 -0.4799 -0.0006 0.0111 -0.0191 0.0091 -0.0107 -0.0012 ( 52.11%) -0.7218* C 3 s( 38.98%)p 1.56( 60.95%)d 0.00( 0.06%) -0.0001 -0.6233 0.0371 0.5420 -0.0076 -0.3126 0.0229 0.4663 -0.0063 0.0161 -0.0128 0.0138 -0.0050 0.0010 452. (0.04518) BD*( 1) C 2 - O 7 ( 69.58%) 0.8342* C 2 s( 18.04%)p 4.53( 81.65%)d 0.02( 0.31%) -0.0002 0.4242 0.0221 0.3248 -0.0058 0.7782 0.0156 -0.3221 -0.0367 0.0335 -0.0102 -0.0246 -0.0275 -0.0217 ( 30.42%) -0.5515* O 7 s( 28.85%)p 2.46( 71.08%)d 0.00( 0.07%) -0.0002 0.5372 -0.0002 -0.2997 -0.0059 -0.7051 -0.0002 0.3516 -0.0113 0.0072 -0.0060 -0.0209 -0.0113 0.0061 453. (0.01061) BD*( 1) C 2 - C 13 ( 47.82%) 0.6915* C 2 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.04%) 0.0001 -0.5534 -0.0170 0.2237 0.0052 0.4757 -0.0195 0.6453 -0.0032 -0.0023 -0.0065 -0.0149 0.0046 -0.0080 ( 52.18%) -0.7223* C 13 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) -0.0005 -0.5293 -0.0179 -0.2503 0.0042 -0.4925 -0.0151 -0.6430 -0.0058 -0.0063 -0.0086 -0.0164 0.0046 -0.0085 454. (0.02843) BD*( 1) C 2 - H 18 ( 36.90%) 0.6075* C 2 s( 24.51%)p 3.08( 75.45%)d 0.00( 0.04%) -0.0002 0.4947 -0.0183 -0.6776 -0.0093 0.2192 -0.0039 0.4970 -0.0174 -0.0072 -0.0145 0.0061 0.0063 0.0063 ( 63.10%) -0.7943* H 18 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0074 0.0294 -0.0107 -0.0168 455. (0.10125) BD*( 1) C 3 - O 5 ( 70.09%) 0.8372* C 3 s( 27.18%)p 2.67( 72.49%)d 0.01( 0.33%) 0.0001 -0.5213 -0.0107 -0.4688 -0.0413 -0.5098 0.0092 -0.4925 -0.0302 -0.0363 -0.0221 -0.0371 0.0094 0.0021 ( 29.91%) -0.5469* O 5 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.07%) 0.0001 -0.5743 -0.0035 0.4392 -0.0043 0.5265 0.0130 0.4462 0.0004 -0.0139 -0.0186 -0.0127 -0.0061 -0.0012 456. (0.01788) BD*( 1) C 3 - O 6 ( 66.81%) 0.8174* C 3 s( 33.33%)p 1.99( 66.49%)d 0.01( 0.18%) 0.0003 -0.5749 -0.0532 -0.2226 -0.0219 0.7819 0.0529 0.0153 -0.0201 0.0189 0.0036 0.0015 0.0312 0.0210 ( 33.19%) -0.5761* O 6 s( 43.55%)p 1.29( 56.36%)d 0.00( 0.09%) -0.0000 -0.6597 -0.0181 0.0550 0.0012 -0.7416 -0.0195 0.1010 0.0005 0.0058 0.0013 0.0052 0.0250 0.0145 457. (0.19415) BD*( 2) C 3 - O 6 ( 68.51%) 0.8277* C 3 s( 0.31%)p99.99( 99.14%)d 1.74( 0.55%) 0.0000 -0.0560 -0.0035 0.6566 -0.0201 0.1599 0.0059 -0.7306 0.0231 -0.0483 -0.0057 0.0529 0.0176 0.0004 ( 31.49%) -0.5612* O 6 s( 0.41%)p99.99( 99.43%)d 0.39( 0.16%) -0.0000 -0.0641 -0.0013 0.7001 0.0047 0.0122 -0.0018 -0.7099 -0.0060 0.0272 0.0038 -0.0280 -0.0060 0.0045 458. (0.04381) BD*( 1) C 4 - O 5 ( 69.22%) 0.8320* C 4 s( 18.51%)p 4.38( 81.18%)d 0.02( 0.30%) -0.0002 0.4297 0.0231 0.2324 0.0260 -0.8684 -0.0205 -0.0461 0.0231 -0.0204 -0.0023 0.0108 -0.0430 -0.0248 ( 30.78%) -0.5548* O 5 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.07%) -0.0001 0.5393 -0.0001 -0.2703 0.0076 0.7968 0.0002 0.0193 0.0095 -0.0194 0.0060 -0.0066 -0.0093 -0.0125 459. (0.01106) BD*( 1) C 4 - C 9 ( 48.08%) 0.6934* C 4 s( 30.41%)p 2.29( 69.55%)d 0.00( 0.04%) 0.0001 -0.5512 -0.0170 -0.6093 0.0083 -0.4155 0.0172 -0.3890 -0.0070 -0.0132 -0.0109 -0.0055 -0.0058 0.0034 ( 51.92%) -0.7205* C 9 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.05%) -0.0005 -0.5322 -0.0170 0.6014 0.0091 0.4355 0.0129 0.4054 -0.0055 -0.0139 -0.0128 -0.0087 -0.0047 0.0036 460. (0.02877) BD*( 1) C 4 - H 17 ( 36.92%) 0.6076* C 4 s( 24.37%)p 3.10( 75.60%)d 0.00( 0.04%) -0.0002 0.4933 -0.0191 -0.7451 0.0129 0.0205 0.0025 0.4472 0.0139 -0.0006 -0.0098 -0.0006 0.0153 -0.0058 ( 63.08%) -0.7942* H 17 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0075 0.0301 -0.0030 -0.0184 461. (0.00747) BD*( 1) C 9 - H 10 ( 38.28%) 0.6187* C 9 s( 23.88%)p 3.19( 76.10%)d 0.00( 0.03%) -0.0000 -0.4886 0.0058 -0.7561 -0.0071 0.0453 -0.0097 0.4323 -0.0172 0.0021 0.0130 -0.0015 -0.0092 0.0009 ( 61.72%) -0.7856* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0272 -0.0011 -0.0147 462. (0.00438) BD*( 1) C 9 - H 11 ( 37.91%) 0.6157* C 9 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) -0.0000 -0.4888 0.0046 0.2247 -0.0161 -0.8395 -0.0022 -0.0721 -0.0086 0.0102 0.0003 -0.0007 0.0101 0.0079 ( 62.09%) -0.7880* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0005 -0.0071 0.0306 0.0013 463. (0.00585) BD*( 1) C 9 - H 12 ( 38.23%) 0.6183* C 9 s( 23.88%)p 3.19( 76.09%)d 0.00( 0.03%) -0.0000 -0.4887 0.0029 -0.1232 -0.0117 0.3205 -0.0125 -0.8017 0.0040 0.0009 -0.0012 0.0107 0.0035 -0.0120 ( 61.77%) -0.7859* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 0.0054 -0.0116 0.0281 464. (0.00756) BD*( 1) C 13 - H 14 ( 38.41%) 0.6197* C 13 s( 23.76%)p 3.21( 76.22%)d 0.00( 0.03%) -0.0000 -0.4874 0.0060 -0.6587 0.0148 0.1298 0.0092 0.5576 0.0114 0.0025 0.0133 -0.0022 -0.0087 0.0011 ( 61.59%) -0.7848* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0226 -0.0050 -0.0204 465. (0.00450) BD*( 1) C 13 - H 15 ( 38.07%) 0.6170* C 13 s( 23.55%)p 3.24( 76.42%)d 0.00( 0.03%) 0.0000 -0.4853 0.0048 0.2598 0.0028 0.7790 0.0048 -0.2990 0.0185 -0.0064 0.0038 0.0117 0.0089 0.0023 ( 61.93%) -0.7870* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0006 -0.0076 -0.0289 0.0097 466. (0.00742) BD*( 1) C 13 - H 16 ( 37.38%) 0.6114* C 13 s( 24.64%)p 3.06( 75.33%)d 0.00( 0.03%) 0.0000 0.4964 -0.0032 -0.6597 0.0059 0.3644 -0.0154 -0.4301 -0.0059 -0.0100 0.0086 -0.0063 0.0047 -0.0046 ( 62.62%) -0.7913* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 0.0252 -0.0133 0.0148 467. (0.05866) BD*( 1) C 19 - C 20 ( 51.27%) 0.7161* C 19 s( 41.41%)p 1.41( 58.54%)d 0.00( 0.05%) 0.0001 0.6423 -0.0393 -0.2439 0.0030 0.1110 -0.0347 -0.7158 0.0055 -0.0050 0.0091 -0.0087 0.0029 0.0174 ( 48.73%) -0.6980* C 20 s( 25.14%)p 2.97( 74.80%)d 0.00( 0.06%) 0.0002 0.5014 0.0055 0.2412 0.0086 -0.0966 -0.0181 0.8246 0.0047 -0.0026 0.0111 -0.0030 0.0034 0.0206 468. (0.10071) BD*( 1) C 19 - O 35 ( 70.18%) 0.8378* C 19 s( 26.51%)p 2.76( 73.16%)d 0.01( 0.33%) 0.0001 -0.5146 -0.0159 -0.3570 -0.0229 -0.6401 -0.0127 -0.4375 -0.0483 -0.0302 -0.0153 -0.0397 0.0197 0.0141 ( 29.82%) -0.5460* O 35 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0001 -0.5844 -0.0020 0.3363 0.0020 0.6140 0.0085 0.4093 -0.0029 -0.0120 -0.0129 -0.0188 0.0041 -0.0046 469. (0.02175) BD*( 1) C 19 - O 36 ( 67.45%) 0.8213* C 19 s( 31.93%)p 2.13( 67.86%)d 0.01( 0.21%) -0.0002 0.5624 0.0551 -0.0074 -0.0065 -0.7201 -0.0446 0.3951 0.0427 -0.0024 -0.0035 -0.0357 -0.0276 -0.0068 ( 32.55%) -0.5705* O 36 s( 44.78%)p 1.23( 55.13%)d 0.00( 0.09%) 0.0000 0.6690 0.0156 0.0878 0.0001 0.6416 0.0147 -0.3630 -0.0076 0.0036 -0.0040 -0.0215 -0.0181 -0.0056 470. (0.21752) BD*( 2) C 19 - O 36 ( 70.88%) 0.8419* C 19 s( 0.07%)p99.99( 99.33%)d 9.02( 0.60%) 0.0000 -0.0252 -0.0058 0.8972 -0.0412 -0.2301 0.0234 -0.3649 0.0032 -0.0596 0.0347 0.0156 -0.0214 -0.0235 ( 29.12%) -0.5396* O 36 s( 0.07%)p99.99( 99.79%)d 1.94( 0.14%) 0.0000 -0.0268 -0.0004 0.8909 0.0026 -0.2900 -0.0009 -0.3464 -0.0016 0.0282 -0.0173 -0.0061 0.0117 0.0113 471. (0.01644) BD*( 1) C 20 - C 22 ( 49.06%) 0.7004* C 20 s( 27.83%)p 2.59( 72.13%)d 0.00( 0.04%) -0.0001 -0.5275 -0.0074 0.6072 0.0108 -0.5886 0.0077 0.0740 0.0236 0.0180 0.0022 -0.0012 0.0024 0.0070 ( 50.94%) -0.7137* C 22 s( 26.69%)p 2.74( 73.26%)d 0.00( 0.05%) -0.0004 -0.5166 -0.0070 -0.6378 0.0031 0.5580 0.0142 -0.1172 0.0234 0.0191 -0.0056 0.0033 -0.0035 0.0090 472. (0.01567) BD*( 1) C 20 - H 25 ( 35.70%) 0.5975* C 20 s( 24.60%)p 3.06( 75.38%)d 0.00( 0.02%) -0.0002 0.4959 -0.0017 -0.2716 0.0138 -0.7634 0.0125 -0.3112 -0.0055 0.0064 0.0010 0.0066 -0.0107 -0.0054 ( 64.30%) -0.8019* H 25 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0059 0.0107 0.0308 0.0108 473. (0.01311) BD*( 1) C 20 - H 29 ( 37.44%) 0.6119* C 20 s( 22.36%)p 3.47( 77.60%)d 0.00( 0.03%) 0.0002 -0.4729 0.0075 -0.7060 0.0043 -0.2453 0.0217 0.4654 0.0174 -0.0086 0.0075 0.0043 -0.0116 0.0065 ( 62.56%) -0.7909* H 29 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0026 0.0257 0.0048 -0.0198 474. (0.02302) BD*( 1) C 21 - C 23 ( 50.29%) 0.7092* C 21 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.04%) 0.0002 0.5553 0.0028 -0.7137 0.0115 0.4214 0.0273 -0.0578 0.0055 -0.0149 0.0018 -0.0011 0.0100 -0.0103 ( 49.71%) -0.7050* C 23 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0002 0.5177 0.0107 0.7098 0.0171 -0.4699 0.0116 0.0793 0.0087 -0.0174 0.0028 -0.0015 0.0070 -0.0120 475. (0.01985) BD*( 1) C 21 - H 27 ( 39.05%) 0.6249* C 21 s( 25.59%)p 2.91( 74.37%)d 0.00( 0.03%) 0.0000 -0.5056 0.0178 -0.3519 -0.0274 0.1767 -0.0151 0.7665 -0.0129 0.0027 0.0103 -0.0084 -0.0027 -0.0124 ( 60.95%) -0.7807* H 27 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0041 0.0164 -0.0059 -0.0274 476. (0.01204) BD*( 1) C 21 - H 30 ( 38.63%) 0.6215* C 21 s( 24.63%)p 3.06( 75.33%)d 0.00( 0.04%) 0.0001 -0.4963 -0.0032 -0.5823 -0.0001 -0.4029 0.0254 -0.5011 0.0101 -0.0086 -0.0122 -0.0099 -0.0065 -0.0017 ( 61.37%) -0.7834* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0223 0.0145 0.0175 477. (0.02978) BD*( 1) C 21 - O 35 ( 69.80%) 0.8354* C 21 s( 18.89%)p 4.28( 80.79%)d 0.02( 0.31%) 0.0000 0.4339 0.0257 -0.1615 0.0187 -0.7901 -0.0199 0.3939 0.0406 0.0165 -0.0069 -0.0356 -0.0371 -0.0128 ( 30.20%) -0.5496* O 35 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.06%) -0.0002 0.5474 0.0014 0.1325 0.0093 0.7188 0.0043 -0.4065 0.0122 0.0007 0.0003 -0.0212 -0.0117 0.0072 478. (0.01563) BD*( 1) C 22 - C 24 ( 50.17%) 0.7083* C 22 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0003 0.5287 0.0073 -0.0624 -0.0255 0.5526 0.0087 0.6403 -0.0053 -0.0017 -0.0003 0.0175 -0.0071 0.0075 ( 49.83%) -0.7059* C 24 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.04%) 0.0002 0.5279 0.0062 0.1084 -0.0295 -0.5465 -0.0002 -0.6399 -0.0101 -0.0035 -0.0044 0.0179 -0.0062 0.0062 479. (0.01358) BD*( 1) C 22 - H 26 ( 38.60%) 0.6213* C 22 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) -0.0001 0.4745 -0.0069 0.1336 -0.0154 0.4339 -0.0091 -0.7536 -0.0045 0.0032 -0.0043 -0.0124 -0.0042 0.0106 ( 61.40%) -0.7836* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0031 -0.0031 -0.0144 0.0274 480. (0.01216) BD*( 1) C 22 - H 31 ( 37.72%) 0.6142* C 22 s( 22.75%)p 3.39( 77.22%)d 0.00( 0.03%) -0.0001 0.4770 -0.0048 -0.7553 0.0059 -0.4402 0.0100 -0.0873 -0.0132 0.0136 0.0014 0.0007 0.0079 -0.0080 ( 62.28%) -0.7892* H 31 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0036 0.0263 0.0174 0.0043 481. (0.01676) BD*( 1) C 23 - C 24 ( 49.61%) 0.7044* C 23 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) -0.0003 -0.5304 -0.0064 0.6796 0.0161 0.4726 -0.0192 0.1797 -0.0075 -0.0149 -0.0066 -0.0046 -0.0029 0.0096 ( 50.39%) -0.7098* C 24 s( 27.41%)p 2.65( 72.54%)d 0.00( 0.05%) -0.0003 -0.5235 -0.0075 -0.6973 0.0124 -0.4627 -0.0260 -0.1551 -0.0120 -0.0157 -0.0051 -0.0045 -0.0080 0.0100 482. (0.01310) BD*( 1) C 23 - H 28 ( 38.50%) 0.6205* C 23 s( 22.33%)p 3.48( 77.64%)d 0.00( 0.03%) 0.0001 -0.4725 0.0084 -0.1219 0.0044 -0.5973 -0.0117 0.6359 -0.0149 -0.0047 0.0051 0.0147 0.0054 -0.0052 ( 61.50%) -0.7842* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 0.0030 0.0220 -0.0221 483. (0.01290) BD*( 1) C 23 - H 32 ( 38.40%) 0.6197* C 23 s( 22.67%)p 3.41( 77.30%)d 0.00( 0.03%) 0.0001 -0.4761 0.0054 0.1354 -0.0016 -0.4453 -0.0083 -0.7457 0.0158 0.0023 0.0038 -0.0123 0.0039 -0.0109 ( 61.60%) -0.7848* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0031 -0.0050 0.0165 0.0259 484. (0.01131) BD*( 1) C 24 - H 33 ( 38.14%) 0.6176* C 24 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) -0.0001 0.4754 -0.0009 -0.6726 0.0020 0.5369 -0.0128 -0.1808 0.0130 -0.0144 0.0041 -0.0039 0.0031 -0.0076 ( 61.86%) -0.7865* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 0.0243 -0.0184 0.0057 485. (0.01628) BD*( 1) C 24 - H 34 ( 38.66%) 0.6218* C 24 s( 22.01%)p 3.54( 77.96%)d 0.00( 0.04%) 0.0001 -0.4690 0.0106 0.2201 0.0215 0.4446 -0.0133 -0.7300 -0.0000 -0.0027 0.0059 0.0146 0.0034 -0.0096 ( 61.34%) -0.7832* H 34 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0039 -0.0090 -0.0143 0.0259 486. (0.06260) BD*( 1) C 37 - C 38 ( 51.98%) 0.7209* C 37 s( 40.52%)p 1.47( 59.42%)d 0.00( 0.06%) 0.0001 0.6355 -0.0373 -0.2013 0.0212 -0.6748 -0.0029 0.3113 -0.0320 0.0133 -0.0029 -0.0157 -0.0113 -0.0030 ( 48.02%) -0.6930* C 38 s( 25.67%)p 2.89( 74.27%)d 0.00( 0.06%) 0.0002 0.5067 0.0041 0.2250 0.0048 0.7663 -0.0045 -0.3230 -0.0220 0.0092 -0.0016 -0.0139 -0.0154 -0.0057 487. (0.10491) BD*( 1) C 37 - O 53 ( 70.24%) 0.8381* C 37 s( 26.69%)p 2.73( 72.98%)d 0.01( 0.33%) -0.0001 0.5165 0.0112 -0.4366 -0.0040 0.7057 0.0517 0.1959 -0.0135 -0.0446 -0.0103 0.0247 -0.0134 -0.0200 ( 29.76%) -0.5455* O 53 s( 33.73%)p 1.96( 66.20%)d 0.00( 0.07%) -0.0001 0.5808 0.0020 0.4277 0.0081 -0.6665 0.0001 -0.1864 -0.0068 -0.0163 -0.0012 0.0033 -0.0159 -0.0128 488. (0.02038) BD*( 1) C 37 - O 54 ( 67.30%) 0.8204* C 37 s( 32.52%)p 2.07( 67.28%)d 0.01( 0.20%) 0.0002 -0.5677 -0.0536 -0.6515 -0.0425 -0.1190 -0.0199 0.4801 0.0386 -0.0111 0.0345 0.0072 -0.0254 -0.0041 ( 32.70%) -0.5719* O 54 s( 44.60%)p 1.24( 55.31%)d 0.00( 0.09%) -0.0000 -0.6676 -0.0174 0.5303 0.0125 0.0568 0.0006 -0.5180 -0.0121 -0.0035 0.0242 0.0024 -0.0149 -0.0062 489. (0.19953) BD*( 2) C 37 - O 54 ( 69.47%) 0.8335* C 37 s( 0.11%)p99.99( 99.31%)d 5.51( 0.59%) -0.0000 -0.0313 -0.0094 0.5818 -0.0236 0.1632 -0.0094 0.7917 -0.0244 0.0129 0.0159 -0.0027 0.0328 -0.0661 ( 30.53%) -0.5525* O 54 s( 0.15%)p99.99( 99.70%)d 1.03( 0.15%) 0.0000 -0.0382 -0.0007 0.6519 0.0034 0.1751 -0.0002 0.7358 0.0082 -0.0080 -0.0057 0.0010 -0.0186 0.0326 490. (0.01644) BD*( 1) C 38 - C 40 ( 48.63%) 0.6973* C 38 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.04%) -0.0001 -0.5315 -0.0066 -0.0947 -0.0020 0.0249 0.0279 -0.8407 -0.0009 -0.0028 -0.0032 -0.0038 0.0013 -0.0178 ( 51.37%) -0.7168* C 40 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) -0.0004 -0.5141 -0.0087 0.1053 0.0001 -0.0669 0.0265 0.8478 0.0087 0.0002 -0.0052 0.0040 0.0013 -0.0220 491. (0.00923) BD*( 1) C 38 - H 43 ( 37.03%) 0.6085* C 38 s( 23.56%)p 3.24( 76.42%)d 0.00( 0.02%) 0.0002 -0.4854 0.0002 -0.4825 0.0158 0.6222 -0.0017 0.3795 0.0013 0.0091 0.0080 -0.0097 0.0011 0.0018 ( 62.97%) -0.7936* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0180 -0.0215 -0.0154 492. (0.01238) BD*( 1) C 38 - H 47 ( 38.05%) 0.6169* C 38 s( 22.42%)p 3.46( 77.55%)d 0.00( 0.03%) -0.0002 0.4734 -0.0068 -0.8407 0.0072 -0.1549 -0.0237 -0.2098 -0.0122 -0.0005 0.0086 -0.0015 0.0138 -0.0064 ( 61.95%) -0.7871* H 47 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0019 0.0292 0.0092 0.0086 493. (0.02307) BD*( 1) C 39 - C 41 ( 49.92%) 0.7065* C 39 s( 31.02%)p 2.22( 68.93%)d 0.00( 0.04%) -0.0002 -0.5570 -0.0019 -0.2994 0.0211 0.0668 -0.0182 -0.7709 -0.0119 0.0013 -0.0126 0.0033 -0.0025 -0.0153 ( 50.08%) -0.7077* C 41 s( 26.62%)p 2.75( 73.33%)d 0.00( 0.05%) -0.0002 -0.5158 -0.0116 0.2636 0.0149 -0.0682 -0.0169 0.8116 0.0044 0.0018 -0.0115 0.0020 -0.0021 -0.0193 494. (0.02141) BD*( 1) C 39 - H 45 ( 39.81%) 0.6310* C 39 s( 25.07%)p 2.99( 74.90%)d 0.00( 0.04%) 0.0000 -0.5003 0.0179 0.4865 0.0235 0.6763 -0.0223 0.2320 0.0057 -0.0129 -0.0065 -0.0077 0.0064 0.0080 ( 60.19%) -0.7758* H 45 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0043 -0.0201 -0.0230 -0.0080 495. (0.01245) BD*( 1) C 39 - H 48 ( 38.61%) 0.6213* C 39 s( 24.75%)p 3.04( 75.21%)d 0.00( 0.04%) 0.0001 -0.4975 -0.0032 0.4491 -0.0099 -0.7316 0.0177 0.1206 0.0173 0.0129 -0.0058 0.0045 0.0080 0.0093 ( 61.39%) -0.7835* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0171 0.0266 -0.0046 496. (0.03066) BD*( 1) C 39 - O 53 ( 69.61%) 0.8343* C 39 s( 19.12%)p 4.21( 80.57%)d 0.02( 0.31%) 0.0000 0.4364 0.0265 0.6843 0.0135 0.0284 0.0335 -0.5781 -0.0343 0.0001 -0.0481 -0.0005 0.0270 0.0068 ( 30.39%) -0.5513* O 53 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) -0.0002 0.5498 0.0015 -0.6272 -0.0045 -0.0764 0.0156 0.5455 -0.0034 0.0102 -0.0195 -0.0111 0.0053 0.0030 497. (0.01532) BD*( 1) C 40 - C 42 ( 49.47%) 0.7033* C 40 s( 28.36%)p 2.52( 71.60%)d 0.00( 0.04%) -0.0002 -0.5325 -0.0049 -0.0512 -0.0123 -0.7557 0.0118 -0.3763 -0.0221 -0.0011 -0.0010 -0.0123 0.0149 0.0040 ( 50.53%) -0.7109* C 42 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.04%) -0.0002 -0.5222 -0.0076 0.0915 -0.0159 0.7451 0.0199 0.4028 -0.0187 -0.0036 -0.0037 -0.0157 0.0129 0.0029 498. (0.01366) BD*( 1) C 40 - H 44 ( 38.59%) 0.6212* C 40 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) -0.0001 0.4753 -0.0067 -0.6722 0.0143 -0.4570 -0.0116 0.3357 0.0053 0.0122 -0.0090 -0.0055 0.0046 -0.0061 ( 61.41%) -0.7836* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0225 0.0173 -0.0130 499. (0.01076) BD*( 1) C 40 - H 49 ( 38.00%) 0.6165* C 40 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) 0.0001 -0.4745 0.0043 -0.7305 0.0147 0.4636 0.0051 -0.1603 -0.0079 0.0128 -0.0042 0.0029 -0.0072 0.0085 ( 62.00%) -0.7874* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0253 -0.0172 0.0066 500. (0.01651) BD*( 1) C 41 - C 42 ( 49.37%) 0.7026* C 41 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0003 0.5317 0.0054 0.6590 0.0046 -0.5248 0.0107 0.0797 0.0236 -0.0177 0.0003 -0.0002 0.0025 -0.0081 ( 50.63%) -0.7115* C 42 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0003 0.5205 0.0076 -0.6841 -0.0003 0.5005 0.0173 -0.0953 0.0264 -0.0172 0.0054 -0.0018 0.0062 -0.0098 501. (0.01324) BD*( 1) C 41 - H 46 ( 38.58%) 0.6212* C 41 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%) -0.0001 0.4719 -0.0082 -0.6707 0.0047 -0.2885 0.0165 0.4934 0.0103 0.0084 -0.0119 -0.0047 0.0093 -0.0031 ( 61.42%) -0.7837* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0029 0.0227 0.0098 -0.0192 502. (0.01293) BD*( 1) C 41 - H 50 ( 38.21%) 0.6182* C 41 s( 22.78%)p 3.39( 77.19%)d 0.00( 0.03%) 0.0001 -0.4772 0.0053 -0.2136 0.0114 -0.7973 0.0107 -0.3006 -0.0086 -0.0071 -0.0016 -0.0085 0.0121 0.0058 ( 61.79%) -0.7860* H 50 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 0.0077 0.0278 0.0117 503. (0.01078) BD*( 1) C 42 - H 51 ( 38.02%) 0.6166* C 42 s( 22.47%)p 3.45( 77.50%)d 0.00( 0.03%) 0.0001 -0.4740 0.0010 -0.1324 -0.0112 0.1480 -0.0080 -0.8574 0.0135 0.0005 -0.0038 0.0050 0.0003 -0.0161 ( 61.98%) -0.7873* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0065 -0.0044 0.0301 504. (0.01855) BD*( 1) C 42 - H 52 ( 37.23%) 0.6101* C 42 s( 23.05%)p 3.34( 76.91%)d 0.00( 0.03%) 0.0001 -0.4800 0.0112 -0.7108 -0.0077 -0.4136 0.0014 0.3034 -0.0269 -0.0122 0.0100 0.0062 -0.0067 0.0038 ( 62.77%) -0.7923* H 52 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0052 0.0276 0.0167 -0.0082 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 22.8 298.5 22.3 306.4 3.1 158.9 115.1 2.1 2. BD ( 1) C 1 - O 7 128.0 236.7 132.8 233.4 5.4 52.9 57.3 1.1 3. BD ( 1) C 1 - O 8 107.8 77.5 111.5 76.0 3.9 73.7 259.7 2.6 4. BD ( 2) C 1 - O 8 107.8 77.5 71.5 159.2 88.1 69.6 162.4 88.4 5. BD ( 1) C 2 - C 3 54.6 328.7 55.9 329.6 1.4 127.1 151.5 2.9 6. BD ( 1) C 2 - O 7 112.8 67.9 -- -- -- 66.1 246.6 1.6 7. BD ( 1) C 2 - C 13 139.6 243.7 141.5 243.3 2.0 -- -- -- 8. BD ( 1) C 2 - H 18 55.0 163.2 56.3 162.6 1.4 -- -- -- 9. BD ( 1) C 3 - O 5 56.6 50.2 53.8 44.5 5.5 -- -- -- 10. BD ( 1) C 3 - O 6 87.2 279.8 89.7 286.3 6.9 97.6 94.2 7.3 11. BD ( 2) C 3 - O 6 87.2 279.8 42.9 194.6 84.7 44.6 180.9 85.7 12. BD ( 1) C 4 - O 5 91.7 286.8 -- -- -- 88.0 108.2 1.5 13. BD ( 1) C 4 - C 9 61.8 35.7 61.2 33.5 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 59.8 176.3 57.8 178.2 2.6 -- -- -- 15. BD ( 1) C 9 - H 10 120.1 356.5 118.5 357.3 1.8 -- -- -- 16. BD ( 1) C 9 - H 11 85.9 105.7 84.7 103.9 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 23.5 289.4 22.9 293.7 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 129.1 349.0 130.8 347.8 1.9 -- -- -- 19. BD ( 1) C 13 - H 15 69.1 251.9 71.3 251.5 2.2 -- -- -- 20. BD ( 1) C 13 - H 16 118.8 150.9 120.5 151.9 1.9 -- -- -- 21. BD ( 1) C 19 - C 20 160.5 153.9 160.4 162.4 2.9 18.3 335.3 1.2 22. BD ( 1) C 19 - O 35 60.5 61.8 57.3 59.8 3.7 -- -- -- 23. BD ( 1) C 19 - O 36 61.4 265.9 60.2 269.0 2.9 119.2 82.4 3.1 24. BD ( 2) C 19 - O 36 61.4 265.9 67.7 166.4 87.2 69.7 162.0 88.2 26. BD ( 1) C 20 - H 25 110.2 251.3 111.7 251.1 1.5 -- -- -- 27. BD ( 1) C 20 - H 29 121.7 17.9 123.2 17.7 1.5 -- -- -- 28. BD ( 1) C 21 - C 23 94.8 147.3 93.6 147.4 1.3 84.2 327.8 1.1 29. BD ( 1) C 21 - H 27 152.6 337.2 151.3 336.9 1.3 -- -- -- 30. BD ( 1) C 21 - H 30 55.5 34.8 54.7 32.9 1.7 -- -- -- 32. BD ( 1) C 22 - C 24 41.3 99.0 -- -- -- 139.6 278.2 1.1 34. BD ( 1) C 22 - H 31 95.6 210.2 96.6 209.9 1.0 -- -- -- 35. BD ( 1) C 23 - C 24 101.5 214.4 101.7 213.1 1.3 78.8 35.5 1.1 36. BD ( 1) C 23 - H 28 136.2 77.9 135.0 79.1 1.4 -- -- -- 39. BD ( 1) C 24 - H 34 34.1 242.8 34.1 240.8 1.2 -- -- -- 40. BD ( 1) C 37 - C 38 66.1 252.8 68.3 255.1 3.0 -- -- -- 41. BD ( 1) C 37 - O 53 75.9 123.4 78.2 120.2 3.9 -- -- -- 42. BD ( 1) C 37 - O 54 129.8 7.9 126.2 11.3 4.5 45.8 186.0 4.6 43. BD ( 2) C 37 - O 54 129.8 7.9 143.0 195.4 87.0 137.6 194.9 87.7 45. BD ( 1) C 38 - H 43 117.1 308.4 116.1 306.9 1.7 -- -- -- 46. BD ( 1) C 38 - H 47 104.4 190.7 104.6 192.1 1.4 -- -- -- 47. BD ( 1) C 39 - C 41 19.4 346.3 19.8 350.1 1.4 160.4 163.0 1.1 48. BD ( 1) C 39 - H 45 104.4 232.6 106.0 232.1 1.7 -- -- -- 49. BD ( 1) C 39 - H 48 97.7 122.2 99.3 121.6 1.8 -- -- -- 51. BD ( 1) C 40 - C 42 62.3 84.7 -- -- -- 116.5 264.4 1.2 54. BD ( 1) C 41 - C 42 84.3 322.5 83.0 322.2 1.3 94.6 142.9 1.2 55. BD ( 1) C 41 - H 46 56.4 202.9 55.0 202.2 1.5 -- -- -- 58. BD ( 1) C 42 - H 52 109.5 30.2 108.5 29.8 1.1 -- -- -- 85. LP ( 1) O 5 -- -- 54.8 339.8 -- -- -- -- 86. LP ( 2) O 5 -- -- 140.4 17.5 -- -- -- -- 87. LP ( 1) O 6 -- -- 86.0 281.1 -- -- -- -- 88. LP ( 2) O 6 -- -- 134.1 193.1 -- -- -- -- 89. LP ( 1) O 7 -- -- 164.8 134.7 -- -- -- -- 90. LP ( 2) O 7 -- -- 102.0 333.9 -- -- -- -- 91. LP ( 1) O 8 -- -- 108.9 77.8 -- -- -- -- 92. LP ( 2) O 8 -- -- 27.4 26.2 -- -- -- -- 93. LP ( 1) O 35 -- -- 18.3 343.9 -- -- -- -- 94. LP ( 2) O 35 -- -- 72.6 160.8 -- -- -- -- 95. LP ( 1) O 36 -- -- 59.0 266.9 -- -- -- -- 96. LP ( 2) O 36 -- -- 142.7 223.2 -- -- -- -- 97. LP ( 1) O 53 -- -- 112.4 76.4 -- -- -- -- 98. LP ( 2) O 53 -- -- 139.2 196.0 -- -- -- -- 99. LP ( 1) O 54 -- -- 129.8 7.5 -- -- -- -- 100. LP ( 2) O 54 -- -- 85.8 280.5 -- -- -- -- 450. BD*( 2) C 1 - O 8 107.8 77.5 71.5 159.2 88.1 69.6 162.4 88.4 455. BD*( 1) C 3 - O 5 56.6 50.2 53.8 44.5 5.5 -- -- -- 457. BD*( 2) C 3 - O 6 87.2 279.8 42.9 194.6 84.7 44.6 180.9 85.7 468. BD*( 1) C 19 - O 35 60.5 61.8 57.3 59.8 3.7 -- -- -- 470. BD*( 2) C 19 - O 36 61.4 265.9 67.7 166.4 87.2 69.7 162.0 88.2 487. BD*( 1) C 37 - O 53 75.9 123.4 78.2 120.2 3.9 -- -- -- 489. BD*( 2) C 37 - O 54 129.8 7.9 143.0 195.4 87.0 137.6 194.9 87.7 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 0.69 1.64 0.030 1. BD ( 1) C 1 - C 4 /138. RY*( 2) O 5 0.52 2.22 0.030 1. BD ( 1) C 1 - C 4 /155. RY*( 1) O 7 0.68 2.09 0.034 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.31 2.05 0.046 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.31 1.54 0.040 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.07 1.46 0.035 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.60 1.08 0.023 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 0.96 1.24 0.031 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.22 1.31 0.048 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.31 1.91 0.045 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.59 1.75 0.029 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.03 1.52 0.035 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.12 1.51 0.037 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.72 1.87 0.051 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.04 1.65 0.038 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 0.68 1.53 0.029 4. BD ( 2) C 1 - O 8 /450. BD*( 2) C 1 - O 8 0.53 0.56 0.016 4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.96 0.80 0.036 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.61 1.03 0.036 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.76 1.72 0.032 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.64 2.09 0.033 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.38 2.04 0.048 5. BD ( 1) C 2 - C 3 /156. RY*( 2) O 7 0.51 2.22 0.030 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.29 1.55 0.040 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.90 1.25 0.030 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.09 1.47 0.036 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.59 1.08 0.023 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.14 1.33 0.048 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 1.13 2.23 0.045 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.23 2.29 0.048 6. BD ( 1) C 2 - O 7 /195. RY*( 2) C 13 0.55 1.63 0.027 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 4.07 1.61 0.072 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.57 1.62 0.045 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 1.19 1.00 0.032 6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.61 1.46 0.043 7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.51 1.35 0.040 7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 0.91 2.05 0.039 7. BD ( 1) C 2 - C 13 /156. RY*( 2) O 7 0.53 2.19 0.031 7. BD ( 1) C 2 - C 13 /219. RY*( 1) H 18 0.51 1.30 0.023 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 1.18 1.17 0.034 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 1.06 1.27 0.033 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.42 1.17 0.058 7. BD ( 1) C 2 - C 13 /457. BD*( 2) C 3 - O 6 0.55 0.81 0.020 7. BD ( 1) C 2 - C 13 /466. BD*( 1) C 13 - H 16 0.52 1.30 0.023 8. BD ( 1) C 2 - H 18 /194. RY*( 1) C 13 0.59 1.40 0.026 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.54 1.33 0.024 8. BD ( 1) C 2 - H 18 /452. BD*( 1) C 2 - O 7 0.58 0.93 0.021 8. BD ( 1) C 2 - H 18 /453. BD*( 1) C 2 - C 13 0.60 1.10 0.023 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.59 1.32 0.041 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 6.56 0.70 0.063 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.67 1.16 0.059 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.18 1.98 0.043 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.56 1.75 0.028 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.13 1.51 0.037 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 1.10 1.50 0.036 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.65 1.82 0.049 10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.08 1.65 0.038 10. BD ( 1) C 3 - O 6 /452. BD*( 1) C 2 - O 7 0.54 1.51 0.026 10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.15 1.52 0.051 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.37 0.80 0.039 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.60 1.03 0.036 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 0.90 2.32 0.041 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.21 2.24 0.047 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.84 1.61 0.049 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 0.87 0.99 0.028 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 3.90 1.62 0.071 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.61 1.47 0.044 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.45 1.39 0.040 13. BD ( 1) C 4 - C 9 /137. RY*( 1) O 5 1.02 2.05 0.041 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.23 1.18 0.035 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.44 1.18 0.058 13. BD ( 1) C 4 - C 9 /450. BD*( 2) C 1 - O 8 0.62 0.81 0.021 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.81 1.17 0.052 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 1.00 1.27 0.032 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.68 1.34 0.027 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.22 1.31 0.036 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 7.84 0.69 0.068 14. BD ( 1) C 4 - H 17 /458. BD*( 1) C 4 - O 5 0.54 0.93 0.020 14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.56 1.09 0.022 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.73 1.16 0.059 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.69 0.91 0.022 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 4.01 1.13 0.060 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 6.97 0.91 0.071 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.81 1.04 0.064 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.84 0.91 0.025 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 1.02 0.90 0.027 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 4.04 1.13 0.061 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 7.24 0.90 0.072 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.83 1.03 0.064 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.54 0.90 0.020 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 0.77 11.67 0.085 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.18 11.10 0.102 60. CR ( 1) C 2 /219. RY*( 1) H 18 0.64 10.84 0.074 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 1.01 10.71 0.095 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.21 10.58 0.102 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.73 11.20 0.081 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.44 10.64 0.112 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.85 11.58 0.089 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.12 11.12 0.100 62. CR ( 1) C 4 /215. RY*( 1) H 17 0.60 10.80 0.072 62. CR ( 1) C 4 /449. BD*( 1) C 1 - O 8 0.52 10.96 0.067 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 1.00 10.71 0.095 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.20 10.58 0.102 63. CR ( 1) O 5 /120. RY*( 2) C 3 1.83 20.52 0.173 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.52 19.96 0.156 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.69 19.62 0.325 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.68 19.45 0.105 65. CR ( 1) O 7 /102. RY*( 2) C 1 2.17 20.43 0.188 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.24 20.04 0.141 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.83 19.67 0.329 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.67 19.45 0.104 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.74 11.14 0.081 67. CR ( 1) C 9 /186. RY*( 1) H 11 0.50 10.71 0.066 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.77 11.05 0.082 68. CR ( 1) C 13 /211. RY*( 1) H 16 0.59 10.77 0.071 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.23 2.05 0.061 85. LP ( 1) O 5 /122. RY*( 4) C 3 0.58 2.00 0.031 85. LP ( 1) O 5 /123. RY*( 5) C 3 1.13 1.63 0.039 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.87 1.50 0.059 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 2.69 1.10 0.049 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.04 1.10 0.079 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.44 1.36 0.052 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.24 1.13 0.034 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 3.24 1.96 0.075 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.58 1.75 0.030 86. LP ( 2) O 5 /131. RY*( 4) C 4 0.54 1.66 0.028 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 4.29 0.85 0.055 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 60.73 0.49 0.154 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 6.34 0.95 0.072 87. LP ( 1) O 6 /119. RY*( 1) C 3 18.30 1.39 0.142 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 3.06 1.22 0.055 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.11 1.21 0.033 88. LP ( 2) O 6 /120. RY*( 2) C 3 4.05 1.74 0.078 88. LP ( 2) O 6 /122. RY*( 4) C 3 1.93 1.68 0.053 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 24.40 0.78 0.126 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.76 0.65 0.020 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 42.47 0.78 0.165 88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.68 0.66 0.019 89. LP ( 1) O 7 /102. RY*( 2) C 1 2.68 1.97 0.065 89. LP ( 1) O 7 /105. RY*( 5) C 1 1.12 1.60 0.038 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.52 1.57 0.057 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.35 1.10 0.081 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.49 1.35 0.052 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 2.57 1.10 0.048 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.18 1.14 0.033 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.72 1.20 0.027 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.42 1.98 0.077 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.66 1.86 0.033 90. LP ( 2) O 7 /114. RY*( 5) C 2 0.52 2.06 0.031 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 64.43 0.48 0.157 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 4.11 0.85 0.055 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 5.71 0.95 0.069 91. LP ( 1) O 8 /101. RY*( 1) C 1 18.19 1.44 0.145 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 2.95 1.22 0.054 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.21 1.22 0.035 92. LP ( 2) O 8 /102. RY*( 2) C 1 3.63 1.66 0.072 92. LP ( 2) O 8 /104. RY*( 4) C 1 2.18 1.75 0.057 92. LP ( 2) O 8 /170. RY*( 7) O 8 0.59 3.38 0.041 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 24.06 0.79 0.125 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 40.89 0.79 0.163 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.65 0.66 0.019 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 0.81 0.66 0.021 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.60 1.49 0.133 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.73 1.38 0.088 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.36 1.15 0.109 450. BD*( 2) C 1 - O 8 /457. BD*( 2) C 3 - O 6 0.58 0.01 0.005 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.47 0.24 0.048 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.02 0.47 0.057 455. BD*( 1) C 3 - O 5 /120. RY*( 2) C 3 1.74 0.96 0.153 455. BD*( 1) C 3 - O 5 /122. RY*( 4) C 3 0.70 0.91 0.098 455. BD*( 1) C 3 - O 5 /125. RY*( 7) C 3 0.73 1.01 0.107 455. BD*( 1) C 3 - O 5 /142. RY*( 6) O 5 0.86 2.41 0.181 455. BD*( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 2.86 0.04 0.043 455. BD*( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 0.98 0.04 0.023 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.59 1.46 0.136 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.70 1.26 0.085 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.42 1.11 0.114 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.86 0.23 0.053 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.88 0.46 0.054 457. BD*( 2) C 3 - O 6 /456. BD*( 1) C 3 - O 6 0.82 0.62 0.062 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 /223. RY*( 1) C 19 0.16 1.43 0.014 1. BD ( 1) C 1 - C 4 /227. RY*( 5) C 19 0.06 1.76 0.009 1. BD ( 1) C 1 - C 4 /234. RY*( 3) C 20 0.14 1.53 0.013 1. BD ( 1) C 1 - C 4 /293. RY*( 1) H 29 0.08 1.33 0.009 1. BD ( 1) C 1 - C 4 /470. BD*( 2) C 19 - O 36 0.05 0.84 0.006 4. BD ( 2) C 1 - O 8 /468. BD*( 1) C 19 - O 35 0.07 0.92 0.007 4. BD ( 2) C 1 - O 8 /470. BD*( 2) C 19 - O 36 0.55 0.56 0.017 4. BD ( 2) C 1 - O 8 /473. BD*( 1) C 20 - H 29 0.12 1.02 0.010 4. BD ( 2) C 1 - O 8 /474. BD*( 1) C 21 - C 23 0.05 0.94 0.006 4. BD ( 2) C 1 - O 8 /475. BD*( 1) C 21 - H 27 0.07 1.02 0.008 90. LP ( 2) O 7 /234. RY*( 3) C 20 0.05 1.18 0.007 91. LP ( 1) O 8 /285. RY*( 1) H 27 0.07 1.31 0.009 91. LP ( 1) O 8 /473. BD*( 1) C 20 - H 29 0.07 1.32 0.008 91. LP ( 1) O 8 /475. BD*( 1) C 21 - H 27 0.11 1.32 0.011 92. LP ( 2) O 8 /473. BD*( 1) C 20 - H 29 0.10 0.89 0.009 from unit 1 to unit 3 None above threshold from unit 2 to unit 1 21. BD ( 1) C 19 - C 20 /128. RY*( 1) C 4 0.06 1.60 0.009 21. BD ( 1) C 19 - C 20 /129. RY*( 2) C 4 0.06 1.71 0.009 21. BD ( 1) C 19 - C 20 /215. RY*( 1) H 17 0.17 1.28 0.013 24. BD ( 2) C 19 - O 36 /215. RY*( 1) H 17 0.08 1.01 0.008 24. BD ( 2) C 19 - O 36 /219. RY*( 1) H 18 0.11 1.05 0.009 24. BD ( 2) C 19 - O 36 /448. BD*( 1) C 1 - O 7 0.06 0.92 0.007 24. BD ( 2) C 19 - O 36 /450. BD*( 2) C 1 - O 8 0.67 0.55 0.018 24. BD ( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.41 1.02 0.018 24. BD ( 2) C 19 - O 36 /460. BD*( 1) C 4 - H 17 0.46 1.02 0.019 95. LP ( 1) O 36 /215. RY*( 1) H 17 0.13 1.30 0.012 95. LP ( 1) O 36 /219. RY*( 1) H 18 0.12 1.35 0.011 95. LP ( 1) O 36 /454. BD*( 1) C 2 - H 18 0.81 1.31 0.029 95. LP ( 1) O 36 /460. BD*( 1) C 4 - H 17 0.53 1.31 0.023 96. LP ( 2) O 36 /454. BD*( 1) C 2 - H 18 0.40 0.89 0.017 96. LP ( 2) O 36 /460. BD*( 1) C 4 - H 17 0.44 0.89 0.018 470. BD*( 2) C 19 - O 36 /215. RY*( 1) H 17 0.07 0.46 0.015 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.70 1.87 0.032 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 0.98 1.61 0.036 21. BD ( 1) C 19 - C 20 /317. RY*( 1) O 35 0.51 2.17 0.030 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.48 2.05 0.049 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.01 1.43 0.034 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.75 1.20 0.027 21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.68 1.08 0.024 21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.43 1.29 0.038 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 1.18 1.80 0.041 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.55 2.69 0.034 22. BD ( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.91 1.62 0.034 22. BD ( 1) C 19 - O 35 /476. BD*( 1) C 21 - H 30 0.56 1.58 0.027 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.76 1.86 0.051 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.95 1.67 0.036 23. BD ( 1) C 19 - O 36 /471. BD*( 1) C 20 - C 22 0.58 1.65 0.028 23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.34 1.53 0.054 24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.61 0.55 0.017 24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.67 0.93 0.035 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.72 1.02 0.037 25. BD ( 1) C 20 - C 22 /227. RY*( 5) C 19 0.66 1.68 0.030 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.60 1.71 0.029 25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.56 1.16 0.023 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 2.25 1.36 0.049 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 2.99 0.76 0.045 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.81 1.28 0.029 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.69 1.23 0.026 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.60 1.15 0.024 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.17 1.23 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.82 1.24 0.029 26. BD ( 1) C 20 - H 25 /467. BD*( 1) C 19 - C 20 0.53 1.05 0.021 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.43 1.02 0.079 26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.81 1.26 0.029 26. BD ( 1) C 20 - H 25 /471. BD*( 1) C 20 - C 22 0.68 1.03 0.024 26. BD ( 1) C 20 - H 25 /473. BD*( 1) C 20 - H 29 0.52 1.12 0.022 26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 3.10 1.05 0.051 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.70 1.14 0.025 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.72 1.55 0.030 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 2.42 1.26 0.050 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 8.09 0.66 0.068 27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.57 1.05 0.022 27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.54 1.13 0.022 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.82 1.15 0.041 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.06 1.75 0.038 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.77 2.14 0.036 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.62 1.16 0.024 28. BD ( 1) C 21 - C 23 /476. BD*( 1) C 21 - H 30 0.54 1.28 0.023 28. BD ( 1) C 21 - C 23 /481. BD*( 1) C 23 - C 24 0.83 1.18 0.028 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 0.78 1.58 0.032 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.67 0.95 0.023 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.10 1.16 0.054 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 3.92 1.05 0.058 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 3.80 1.07 0.057 30. BD ( 1) C 21 - H 30 /483. BD*( 1) C 23 - H 32 0.52 1.15 0.022 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 1.19 2.13 0.045 31. BD ( 1) C 21 - O 35 /226. RY*( 4) C 19 0.53 2.45 0.032 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 0.95 2.56 0.044 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.35 1.60 0.065 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.33 1.45 0.039 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.40 1.51 0.041 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.21 1.66 0.040 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.58 1.15 0.023 32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.37 1.29 0.038 32. BD ( 1) C 22 - C 24 /479. BD*( 1) C 22 - H 26 0.50 1.24 0.022 32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.53 1.26 0.023 32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.76 1.16 0.026 32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 2.01 1.24 0.045 32. BD ( 1) C 22 - C 24 /484. BD*( 1) C 24 - H 33 0.69 1.25 0.026 33. BD ( 1) C 22 - H 26 /467. BD*( 1) C 19 - C 20 3.22 1.06 0.053 33. BD ( 1) C 22 - H 26 /473. BD*( 1) C 20 - H 29 0.51 1.12 0.021 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 4.00 1.12 0.060 34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.87 1.60 0.033 34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.63 1.67 0.029 34. BD ( 1) C 22 - H 31 /467. BD*( 1) C 19 - C 20 0.53 1.05 0.021 34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 2.40 1.12 0.046 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 5.19 1.04 0.066 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 1.07 1.82 0.040 35. BD ( 1) C 23 - C 24 /250. RY*( 1) C 22 1.45 1.67 0.044 35. BD ( 1) C 23 - C 24 /474. BD*( 1) C 21 - C 23 0.67 1.16 0.025 35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 1.87 1.26 0.043 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.91 1.03 0.027 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.73 1.17 0.026 35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.83 1.26 0.043 35. BD ( 1) C 23 - C 24 /482. BD*( 1) C 23 - H 28 0.61 1.23 0.024 35. BD ( 1) C 23 - C 24 /483. BD*( 1) C 23 - H 32 0.51 1.24 0.023 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 6.15 0.92 0.067 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.59 1.13 0.057 37. BD ( 1) C 23 - H 32 /269. RY*( 2) C 24 0.70 1.68 0.031 37. BD ( 1) C 23 - H 32 /475. BD*( 1) C 21 - H 27 3.26 1.13 0.054 37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.76 1.06 0.063 38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.62 1.43 0.027 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.13 1.03 0.065 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.73 1.04 0.063 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.57 1.55 0.027 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.60 0.65 0.019 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.09 1.13 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 4.01 1.11 0.060 69. CR ( 1) C 19 /233. RY*( 2) C 20 1.11 11.14 0.099 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.47 10.66 0.112 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.71 10.85 0.079 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.80 11.39 0.085 70. CR ( 1) C 20 /252. RY*( 3) C 22 0.54 11.05 0.069 70. CR ( 1) C 20 /277. RY*( 1) H 25 0.77 10.83 0.081 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.56 10.86 0.070 71. CR ( 1) C 21 /261. RY*( 3) C 23 0.92 11.25 0.091 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.10 10.69 0.099 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.29 10.58 0.105 72. CR ( 1) C 22 /234. RY*( 3) C 20 0.78 10.95 0.082 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.79 11.06 0.083 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.94 11.06 0.091 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.57 11.06 0.071 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.76 11.06 0.082 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.70 11.52 0.080 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.80 20.32 0.214 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.64 20.64 0.103 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.01 19.89 0.127 76. CR ( 1) O 36 /223. RY*( 1) C 19 6.94 19.67 0.331 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.67 19.48 0.104 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.57 1.85 0.073 93. LP ( 1) O 35 /241. RY*( 1) C 21 0.55 1.76 0.028 93. LP ( 1) O 35 /242. RY*( 2) C 21 1.88 1.41 0.046 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.65 1.11 0.083 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.33 1.31 0.059 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.86 1.09 0.028 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.24 1.18 0.046 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.14 1.19 0.045 94. LP ( 2) O 35 /225. RY*( 3) C 19 3.13 1.93 0.073 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.74 1.78 0.034 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.93 1.91 0.040 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 64.48 0.47 0.156 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.30 0.86 0.069 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.78 0.94 0.056 94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.63 0.93 0.023 95. LP ( 1) O 36 /223. RY*( 1) C 19 17.93 1.43 0.144 95. LP ( 1) O 36 /224. RY*( 2) C 19 0.54 1.98 0.029 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 3.24 1.24 0.057 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 0.69 1.21 0.026 96. LP ( 2) O 36 /224. RY*( 2) C 19 3.74 1.56 0.070 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.43 1.87 0.062 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 19.11 0.82 0.114 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 39.80 0.78 0.159 96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.89 0.67 0.023 468. BD*( 1) C 19 - O 35 /224. RY*( 2) C 19 1.87 0.77 0.143 468. BD*( 1) C 19 - O 35 /226. RY*( 4) C 19 0.56 1.09 0.097 468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 0.91 0.99 0.119 468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.64 1.62 0.128 468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 1.04 1.95 0.179 468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 3.16 0.04 0.034 468. BD*( 1) C 19 - O 35 /471. BD*( 1) C 20 - C 22 2.52 0.01 0.020 468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.88 0.16 0.044 468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.81 0.10 0.033 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.65 1.46 0.131 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.88 1.31 0.092 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.11 1.26 0.101 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.16 0.38 0.055 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.88 0.47 0.053 from unit 2 to unit 3 23. BD ( 1) C 19 - O 36 /425. RY*( 1) H 52 0.07 1.88 0.010 24. BD ( 2) C 19 - O 36 /425. RY*( 1) H 52 0.17 1.16 0.012 24. BD ( 2) C 19 - O 36 /504. BD*( 1) C 42 - H 52 0.50 1.04 0.020 26. BD ( 1) C 20 - H 25 /335. RY*( 1) C 37 0.06 1.21 0.007 95. LP ( 1) O 36 /425. RY*( 1) H 52 0.11 1.45 0.011 95. LP ( 1) O 36 /504. BD*( 1) C 42 - H 52 1.23 1.33 0.036 96. LP ( 2) O 36 /335. RY*( 1) C 37 0.06 0.98 0.007 96. LP ( 2) O 36 /504. BD*( 1) C 42 - H 52 0.29 0.91 0.015 from unit 3 to unit 1 42. BD ( 1) C 37 - O 54 /211. RY*( 1) H 16 0.07 1.80 0.010 99. LP ( 1) O 54 /211. RY*( 1) H 16 0.13 1.37 0.012 99. LP ( 1) O 54 /466. BD*( 1) C 13 - H 16 0.63 1.34 0.026 100. LP ( 2) O 54 /466. BD*( 1) C 13 - H 16 0.21 0.91 0.013 from unit 3 to unit 2 40. BD ( 1) C 37 - C 38 /277. RY*( 1) H 25 0.31 1.41 0.019 40. BD ( 1) C 37 - C 38 /472. BD*( 1) C 20 - H 25 0.08 1.35 0.009 43. BD ( 2) C 37 - O 54 /277. RY*( 1) H 25 0.14 1.13 0.011 43. BD ( 2) C 37 - O 54 /472. BD*( 1) C 20 - H 25 0.36 1.08 0.018 97. LP ( 1) O 53 /301. RY*( 1) H 31 0.08 1.19 0.009 97. LP ( 1) O 53 /480. BD*( 1) C 22 - H 31 0.34 1.21 0.018 99. LP ( 1) O 54 /277. RY*( 1) H 25 0.16 1.42 0.013 99. LP ( 1) O 54 /472. BD*( 1) C 20 - H 25 1.17 1.37 0.036 100. LP ( 2) O 54 /472. BD*( 1) C 20 - H 25 1.40 0.94 0.034 487. BD*( 1) C 37 - O 53 /277. RY*( 1) H 25 0.07 0.23 0.015 487. BD*( 1) C 37 - O 53 /301. RY*( 1) H 31 0.09 0.12 0.013 487. BD*( 1) C 37 - O 53 /480. BD*( 1) C 22 - H 31 0.05 0.14 0.010 within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.71 1.87 0.033 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 1.01 1.60 0.036 40. BD ( 1) C 37 - C 38 /429. RY*( 1) O 53 0.57 2.19 0.032 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.51 2.08 0.050 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.11 1.45 0.036 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.75 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 1.36 1.29 0.037 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 1.16 1.80 0.041 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.62 2.63 0.036 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.94 1.57 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.62 1.57 0.028 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.73 1.84 0.051 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.97 1.66 0.036 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.26 1.53 0.053 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.53 0.56 0.016 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 2.06 0.91 0.039 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.62 1.00 0.036 44. BD ( 1) C 38 - C 40 /339. RY*( 5) C 37 0.59 1.67 0.028 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.64 1.72 0.030 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.54 1.16 0.023 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.53 1.39 0.041 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 3.79 0.78 0.051 44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.67 1.25 0.026 44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.65 1.22 0.025 44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.59 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 0.79 1.24 0.028 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 7.05 1.02 0.077 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.80 1.29 0.029 45. BD ( 1) C 38 - H 43 /490. BD*( 1) C 38 - C 40 0.50 1.03 0.020 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.72 1.06 0.048 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.66 1.15 0.025 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 0.74 1.57 0.031 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 3.07 1.30 0.056 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 5.44 0.68 0.057 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.67 1.07 0.024 46. BD ( 1) C 38 - H 47 /498. BD*( 1) C 40 - H 44 0.52 1.14 0.022 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.70 1.15 0.040 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.09 1.75 0.039 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 0.66 2.16 0.034 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.57 1.15 0.023 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.59 1.27 0.024 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.81 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 0.83 1.59 0.032 48. BD ( 1) C 39 - H 45 /491. BD*( 1) C 38 - H 43 0.51 1.18 0.022 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.71 0.95 0.023 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 3.22 1.17 0.055 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.03 1.05 0.059 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 3.87 1.08 0.058 50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.05 2.21 0.043 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 1.04 2.47 0.045 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.26 1.62 0.065 50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.36 1.45 0.040 51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.31 1.51 0.040 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.12 1.66 0.039 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.58 1.13 0.023 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.42 1.25 0.038 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 0.56 1.25 0.024 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 0.65 1.25 0.025 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 2.94 1.05 0.050 52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.55 1.11 0.022 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.71 1.16 0.059 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.76 1.59 0.031 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.64 1.64 0.029 53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.63 1.05 0.023 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.63 1.14 0.024 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 2.21 1.11 0.044 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 5.08 1.05 0.065 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 1.04 1.81 0.039 54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.36 1.66 0.043 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 2.01 1.25 0.045 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.83 1.02 0.026 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.66 1.16 0.025 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.87 1.25 0.043 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.62 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 0.56 1.25 0.024 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.47 0.92 0.069 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.28 1.16 0.055 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.74 1.64 0.031 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.53 1.11 0.056 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.77 1.05 0.063 57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.62 1.41 0.026 57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.37 1.01 0.066 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.80 1.03 0.063 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.62 1.54 0.028 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.71 0.66 0.020 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.16 1.11 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 3.96 1.10 0.059 77. CR ( 1) C 37 /345. RY*( 2) C 38 0.99 11.14 0.094 77. CR ( 1) C 37 /487. BD*( 1) C 37 - O 53 0.54 10.76 0.070 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.44 10.65 0.112 78. CR ( 1) C 38 /335. RY*( 1) C 37 0.57 10.84 0.070 78. CR ( 1) C 38 /336. RY*( 2) C 37 0.78 11.48 0.085 78. CR ( 1) C 38 /365. RY*( 4) C 40 0.54 11.67 0.071 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.53 10.89 0.068 79. CR ( 1) C 39 /373. RY*( 3) C 41 0.99 11.25 0.094 79. CR ( 1) C 39 /487. BD*( 1) C 37 - O 53 1.08 10.69 0.099 79. CR ( 1) C 39 /496. BD*( 1) C 39 - O 53 1.28 10.59 0.105 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.69 11.50 0.080 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.81 11.06 0.085 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.85 11.18 0.087 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.60 11.05 0.073 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.66 11.20 0.077 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.65 11.53 0.077 82. CR ( 1) C 42 /425. RY*( 1) H 52 0.59 10.87 0.071 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.40 20.40 0.198 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.68 20.61 0.106 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.03 19.90 0.128 84. CR ( 1) O 54 /335. RY*( 1) C 37 6.89 19.64 0.330 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.68 19.46 0.105 97. LP ( 1) O 53 /336. RY*( 2) C 37 3.03 1.92 0.069 97. LP ( 1) O 53 /338. RY*( 4) C 37 0.72 2.14 0.035 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 1.95 1.42 0.047 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.55 1.10 0.082 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.08 1.33 0.057 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.78 1.09 0.026 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.57 1.16 0.049 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 3.06 1.93 0.072 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.61 1.74 0.031 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.88 1.97 0.039 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 60.43 0.48 0.153 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.51 0.86 0.070 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 0.64 0.93 0.023 99. LP ( 1) O 54 /335. RY*( 1) C 37 17.98 1.41 0.142 99. LP ( 1) O 54 /336. RY*( 2) C 37 0.52 2.05 0.029 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.80 1.23 0.053 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.15 1.19 0.034 100. LP ( 2) O 54 /336. RY*( 2) C 37 4.18 1.63 0.076 100. LP ( 2) O 54 /338. RY*( 4) C 37 2.13 1.84 0.058 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 21.37 0.80 0.119 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 41.36 0.77 0.161 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.82 0.67 0.021 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.80 0.86 0.145 487. BD*( 1) C 37 - O 53 /338. RY*( 4) C 37 0.51 1.07 0.089 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 0.92 1.00 0.117 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.66 1.63 0.127 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.93 2.01 0.169 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 3.47 0.03 0.034 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.03 0.13 0.043 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.86 0.09 0.032 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.67 1.45 0.137 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.73 1.26 0.085 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.32 1.20 0.112 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.33 0.35 0.059 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.68 0.44 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98368 -0.75515 463(v),173(v),164(v),449(g) 459(g),111(r),155(v),452(v) 138(v),223(r),234(r),293(r) 227(r),470(r) 2. BD ( 1) C 1 - O 7 1.99220 -1.02459 111(v),459(v),453(v),195(r) 3. BD ( 1) C 1 - O 8 1.99427 -1.19784 452(v),101(g),447(g),458(v) 4. BD ( 2) C 1 - O 8 1.98805 -0.47148 458(v),460(v),470(r),450(g) 473(r),475(r),468(r),474(r) 5. BD ( 1) C 2 - C 3 1.98439 -0.75182 466(v),146(v),194(v),456(g) 453(g),129(r),137(v),458(v) 156(v) 6. BD ( 1) C 2 - O 7 1.98027 -0.90168 449(v),465(v),456(v),457(v) 106(v),102(v),195(v) 7. BD ( 1) C 2 - C 13 1.97964 -0.71607 455(v),448(v),119(v),451(g) 454(g),155(v),457(v),156(v) 466(g),219(v) 8. BD ( 1) C 2 - H 18 1.96173 -0.60180 457(v),464(v),456(v),453(g) 194(v),452(g),195(v),470(r) 9. BD ( 1) C 3 - O 5 1.99197 -1.01277 129(v),453(v),459(v),174(r) 10. BD ( 1) C 3 - O 6 1.99458 -1.18910 458(v),119(g),451(g),452(v) 11. BD ( 2) C 3 - O 6 1.98939 -0.47387 452(v),454(v),457(g) 12. BD ( 1) C 4 - O 5 1.98162 -0.90748 456(v),449(v),462(v),124(v) 450(v),120(v) 13. BD ( 1) C 4 - C 9 1.97951 -0.72126 448(v),455(v),101(v),447(g) 137(v),460(g),450(v) 14. BD ( 1) C 4 - H 17 1.96030 -0.60315 450(v),461(v),449(v),174(v) 459(g),458(g) 15. BD ( 1) C 9 - H 10 1.98741 -0.58089 460(v),458(v) 16. BD ( 1) C 9 - H 11 1.97942 -0.58097 458(v) 17. BD ( 1) C 9 - H 12 1.98481 -0.58167 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98656 -0.57360 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.97823 -0.57306 452(v) 20. BD ( 1) C 13 - H 16 1.98486 -0.57175 451(v),452(v) 59. CR ( 1) C 1 1.99924 -10.31863 452(v) 60. CR ( 1) C 2 1.99898 -10.25280 452(g),196(v),448(v),120(v) 219(v) 61. CR ( 1) C 3 1.99925 -10.31454 458(v),111(v) 62. CR ( 1) C 4 1.99897 -10.25505 458(g),175(v),455(v),102(v) 215(v),449(v) 63. CR ( 1) O 5 1.99972 -19.10467 120(v),128(v) 64. CR ( 1) O 6 1.99977 -18.99096 119(v),451(v) 65. CR ( 1) O 7 1.99971 -19.10537 102(v),110(v) 66. CR ( 1) O 8 1.99976 -18.99714 101(v),447(v) 67. CR ( 1) C 9 1.99934 -10.17088 129(v),186(v) 68. CR ( 1) C 13 1.99933 -10.16182 111(v),211(v) 85. LP ( 1) O 5 1.95823 -0.64143 451(v),128(v),447(v),456(v) 120(v),459(v),123(v),462(r) 122(v),460(v) 86. LP ( 2) O 5 1.80553 -0.39596 457(v),460(v),447(v),121(v) 126(v),131(v) 87. LP ( 1) O 6 1.97597 -0.75963 119(v),451(v),455(v) 88. LP ( 2) O 6 1.84261 -0.32736 455(v),451(v),120(v),122(v) 452(r),458(r) 89. LP ( 1) O 7 1.95697 -0.64162 447(v),102(v),451(v),110(v) 449(v),453(v),105(v),465(r) 90. LP ( 2) O 7 1.79712 -0.39708 450(v),454(v),451(v),103(v) 108(v),114(v),234(r) 91. LP ( 1) O 8 1.97382 -0.76377 101(v),447(v),448(v),475(r) 285(r),473(r) 92. LP ( 2) O 8 1.84672 -0.33351 448(v),447(v),102(v),104(v) 458(r),452(r),170(g),473(r) 101. RY*( 1) C 1 0.02076 0.67349 102. RY*( 2) C 1 0.01237 1.32392 103. RY*( 3) C 1 0.00693 1.57800 104. RY*( 4) C 1 0.00410 1.41823 105. RY*( 5) C 1 0.00354 0.95658 106. RY*( 6) C 1 0.00267 1.39111 107. RY*( 7) C 1 0.00098 1.52399 108. RY*( 8) C 1 0.00039 1.46729 109. RY*( 9) C 1 0.00006 1.92154 110. RY*( 1) C 2 0.00424 0.93131 111. RY*( 2) C 2 0.00285 0.88578 112. RY*( 3) C 2 0.00198 1.56406 113. RY*( 4) C 2 0.00170 1.12444 114. RY*( 5) C 2 0.00123 1.66757 115. RY*( 6) C 2 0.00084 1.68466 116. RY*( 7) C 2 0.00057 1.72361 117. RY*( 8) C 2 0.00021 1.67777 118. RY*( 9) C 2 0.00018 1.84390 119. RY*( 1) C 3 0.02024 0.63015 120. RY*( 2) C 3 0.01195 1.41270 121. RY*( 3) C 3 0.00666 1.56075 122. RY*( 4) C 3 0.00386 1.35703 123. RY*( 5) C 3 0.00331 0.99130 124. RY*( 6) C 3 0.00248 1.33618 125. RY*( 7) C 3 0.00083 1.46547 126. RY*( 8) C 3 0.00022 1.35121 127. RY*( 9) C 3 0.00005 1.86454 128. RY*( 1) C 4 0.00434 0.85956 129. RY*( 2) C 4 0.00300 0.97120 130. RY*( 3) C 4 0.00203 1.48920 131. RY*( 4) C 4 0.00165 1.26103 132. RY*( 5) C 4 0.00123 1.65918 133. RY*( 6) C 4 0.00079 1.68164 134. RY*( 7) C 4 0.00056 1.66110 135. RY*( 8) C 4 0.00021 1.62842 136. RY*( 9) C 4 0.00017 1.85817 137. RY*( 1) O 5 0.00277 1.33369 138. RY*( 2) O 5 0.00252 1.46724 139. RY*( 3) O 5 0.00122 2.00209 140. RY*( 4) O 5 0.00067 1.91048 141. RY*( 5) O 5 0.00015 2.83869 142. RY*( 6) O 5 0.00005 2.85653 143. RY*( 7) O 5 0.00004 3.00849 144. RY*( 8) O 5 0.00001 2.86039 145. RY*( 9) O 5 0.00001 2.79644 146. RY*( 1) O 6 0.00199 1.28655 147. RY*( 2) O 6 0.00063 1.20778 148. RY*( 3) O 6 0.00041 2.16719 149. RY*( 4) O 6 0.00014 1.17996 150. RY*( 5) O 6 0.00004 3.23012 151. RY*( 6) O 6 0.00000 2.84028 152. RY*( 7) O 6 0.00000 3.02842 153. RY*( 8) O 6 0.00000 3.04776 154. RY*( 9) O 6 0.00000 2.72913 155. RY*( 1) O 7 0.00276 1.33064 156. RY*( 2) O 7 0.00264 1.47024 157. RY*( 3) O 7 0.00117 2.04416 158. RY*( 4) O 7 0.00065 1.93710 159. RY*( 5) O 7 0.00016 2.84290 160. RY*( 6) O 7 0.00006 2.85070 161. RY*( 7) O 7 0.00004 3.01971 162. RY*( 8) O 7 0.00002 2.82367 163. RY*( 9) O 7 0.00001 2.83579 164. RY*( 1) O 8 0.00195 1.29344 165. RY*( 2) O 8 0.00077 1.23438 166. RY*( 3) O 8 0.00044 2.24874 167. RY*( 4) O 8 0.00016 1.16287 168. RY*( 5) O 8 0.00004 3.26754 169. RY*( 6) O 8 0.00000 2.78467 170. RY*( 7) O 8 0.00001 3.04178 171. RY*( 8) O 8 0.00001 2.86515 172. RY*( 9) O 8 0.00000 2.94146 173. RY*( 1) C 9 0.00428 0.78918 174. RY*( 2) C 9 0.00294 0.73496 175. RY*( 3) C 9 0.00063 0.86770 176. RY*( 4) C 9 0.00015 1.23930 177. RY*( 5) C 9 0.00012 1.86567 178. RY*( 6) C 9 0.00007 1.77433 179. RY*( 7) C 9 0.00001 1.76911 180. RY*( 8) C 9 0.00001 1.80486 181. RY*( 9) C 9 0.00001 1.92572 182. RY*( 1) H 10 0.00225 0.50289 183. RY*( 2) H 10 0.00020 1.80927 184. RY*( 3) H 10 0.00013 1.83613 185. RY*( 4) H 10 0.00004 2.18073 186. RY*( 1) H 11 0.00184 0.53537 187. RY*( 2) H 11 0.00022 1.79638 188. RY*( 3) H 11 0.00015 1.75074 189. RY*( 4) H 11 0.00005 2.24020 190. RY*( 1) H 12 0.00156 0.52788 191. RY*( 2) H 12 0.00020 1.79906 192. RY*( 3) H 12 0.00015 1.80012 193. RY*( 4) H 12 0.00004 2.17855 194. RY*( 1) C 13 0.00444 0.79551 195. RY*( 2) C 13 0.00297 0.72885 196. RY*( 3) C 13 0.00067 0.84529 197. RY*( 4) C 13 0.00015 1.22466 198. RY*( 5) C 13 0.00014 1.88503 199. RY*( 6) C 13 0.00007 1.80133 200. RY*( 7) C 13 0.00002 1.84193 201. RY*( 8) C 13 0.00001 1.93450 202. RY*( 9) C 13 0.00001 1.81378 203. RY*( 1) H 14 0.00220 0.51199 204. RY*( 2) H 14 0.00020 1.82061 205. RY*( 3) H 14 0.00013 1.84286 206. RY*( 4) H 14 0.00004 2.18651 207. RY*( 1) H 15 0.00171 0.55909 208. RY*( 2) H 15 0.00023 1.80358 209. RY*( 3) H 15 0.00017 1.75044 210. RY*( 4) H 15 0.00004 2.23529 211. RY*( 1) H 16 0.00208 0.60782 212. RY*( 2) H 16 0.00019 1.80893 213. RY*( 3) H 16 0.00014 1.83809 214. RY*( 4) H 16 0.00004 2.22436 215. RY*( 1) H 17 0.00515 0.54525 216. RY*( 2) H 17 0.00020 1.84806 217. RY*( 3) H 17 0.00009 2.09232 218. RY*( 4) H 17 0.00005 2.14635 219. RY*( 1) H 18 0.00462 0.58869 220. RY*( 2) H 18 0.00020 1.90586 221. RY*( 3) H 18 0.00012 2.05974 222. RY*( 4) H 18 0.00004 2.16798 447. BD*( 1) C 1 - C 4 0.08273 0.45435 448. BD*( 1) C 1 - O 7 0.09772 0.45708 449. BD*( 1) C 1 - O 8 0.01792 0.70688 450. BD*( 2) C 1 - O 8 0.20711 0.08400 470(r),103(g),165(g),458(v) 460(v),108(g) 451. BD*( 1) C 2 - C 3 0.08317 0.45652 452. BD*( 1) C 2 - O 7 0.04518 0.32340 453. BD*( 1) C 2 - C 13 0.01061 0.49560 454. BD*( 1) C 2 - H 18 0.02843 0.55790 455. BD*( 1) C 3 - O 5 0.10125 0.45066 447(v),451(g),458(g),453(v) 120(g),452(v),459(v),142(g) 125(g),122(g) 456. BD*( 1) C 3 - O 6 0.01788 0.71511 457. BD*( 2) C 3 - O 6 0.19415 0.09611 121(g),452(v),147(g),454(v) 456(g),126(g) 458. BD*( 1) C 4 - O 5 0.04381 0.32779 459. BD*( 1) C 4 - C 9 0.01106 0.48870 460. BD*( 1) C 4 - H 17 0.02877 0.55359 461. BD*( 1) C 9 - H 10 0.00747 0.55185 462. BD*( 1) C 9 - H 11 0.00438 0.55966 463. BD*( 1) C 9 - H 12 0.00585 0.55576 464. BD*( 1) C 13 - H 14 0.00756 0.55681 465. BD*( 1) C 13 - H 15 0.00450 0.56190 466. BD*( 1) C 13 - H 16 0.00742 0.58089 ------------------------------- Total Lewis 74.81395 ( 98.4227%) Valence non-Lewis 1.00698 ( 1.3247%) Rydberg non-Lewis 0.19194 ( 0.2525%) ------------------------------- Total unit 1 76.01287 (100.0000%) Charge unit 1 -0.01287 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98696 -0.73751 326(v),479(v),469(g),251(v) 471(g),241(r),477(v),317(v) 215(r),128(r),129(r) 22. BD ( 1) C 19 - O 35 1.99296 -1.01220 242(v),472(v),476(v),245(v) 23. BD ( 1) C 19 - O 36 1.99434 -1.18403 477(v),223(g),467(g),471(v) 425(r) 24. BD ( 2) C 19 - O 36 1.98656 -0.46410 473(v),471(v),450(r),470(g) 504(r),460(r),454(r),425(r) 219(r),215(r),448(r) 25. BD ( 1) C 20 - C 22 1.97261 -0.67282 470(v),469(v),484(v),472(g) 473(g),227(v),268(v),478(g) 467(g) 26. BD ( 1) C 20 - H 25 1.97287 -0.56709 468(v),478(v),223(v),469(v) 480(v),471(g),467(g),473(g) 335(r) 27. BD ( 1) C 20 - H 29 1.96009 -0.57322 470(v),469(v),480(v),250(v) 478(v),479(v) 28. BD ( 1) C 21 - C 23 1.98744 -0.70761 484(v),268(v),481(g),317(v) 468(v),476(g) 29. BD ( 1) C 21 - H 27 1.98623 -0.60564 483(v),259(v),477(g) 30. BD ( 1) C 21 - H 30 1.98261 -0.59986 468(v),481(v),483(v) 31. BD ( 1) C 21 - O 35 1.98789 -0.90457 469(v),482(v),224(v),228(v) 226(v) 32. BD ( 1) C 22 - C 24 1.98495 -0.68534 483(v),233(v),472(v),259(v) 481(g),484(g),471(g),480(g) 479(g) 33. BD ( 1) C 22 - H 26 1.98027 -0.57007 485(v),467(v),473(v) 34. BD ( 1) C 22 - H 31 1.97792 -0.56433 481(v),473(v),232(v),269(v) 467(v) 35. BD ( 1) C 23 - C 24 1.98233 -0.68765 476(v),480(v),250(v),241(v) 477(v),478(g),474(g),482(g) 484(g),483(g) 36. BD ( 1) C 23 - H 28 1.97365 -0.57795 477(v),485(v) 37. BD ( 1) C 23 - H 32 1.97972 -0.57688 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97688 -0.57173 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97715 -0.57035 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99926 -10.31431 477(v),233(v),468(g) 70. CR ( 1) C 20 1.99914 -10.16905 224(v),277(v),223(v),469(v) 252(v) 71. CR ( 1) C 21 1.99916 -10.24173 477(g),468(v),261(v) 72. CR ( 1) C 22 1.99928 -10.17405 270(v),234(v) 73. CR ( 1) C 23 1.99926 -10.17673 244(v),270(v) 74. CR ( 1) C 24 1.99927 -10.17269 252(v),262(v) 75. CR ( 1) O 35 1.99971 -19.09907 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99974 -18.99500 223(v),467(v) 93. LP ( 1) O 35 1.95930 -0.62375 467(v),224(v),469(v),475(v) 476(v),242(v),474(v),241(v) 94. LP ( 2) O 35 1.79431 -0.38614 470(v),474(v),475(v),225(v) 243(v),230(v),482(r) 95. LP ( 1) O 36 1.96550 -0.75633 223(v),467(v),504(r),454(r) 468(v),224(v),460(r),215(r) 219(r),425(r) 96. LP ( 2) O 36 1.86057 -0.33256 468(v),467(v),224(v),226(v) 477(r),460(r),454(r),504(r) 335(r) 223. RY*( 1) C 19 0.02051 0.67726 224. RY*( 2) C 19 0.01277 1.22350 225. RY*( 3) C 19 0.00675 1.54849 226. RY*( 4) C 19 0.00379 1.54230 227. RY*( 5) C 19 0.00328 1.00771 228. RY*( 6) C 19 0.00249 1.65815 229. RY*( 7) C 19 0.00104 1.44108 230. RY*( 8) C 19 0.00051 1.39487 231. RY*( 9) C 19 0.00007 1.98864 232. RY*( 1) C 20 0.00357 1.04013 233. RY*( 2) C 20 0.00246 0.82715 234. RY*( 3) C 20 0.00149 0.77961 235. RY*( 4) C 20 0.00070 1.54350 236. RY*( 5) C 20 0.00034 1.76987 237. RY*( 6) C 20 0.00013 1.93095 238. RY*( 7) C 20 0.00010 1.86438 239. RY*( 8) C 20 0.00007 1.82673 240. RY*( 9) C 20 0.00004 1.94142 241. RY*( 1) C 21 0.00400 1.13374 242. RY*( 2) C 21 0.00363 0.78692 243. RY*( 3) C 21 0.00189 1.52807 244. RY*( 4) C 21 0.00132 0.88614 245. RY*( 5) C 21 0.00099 1.67303 246. RY*( 6) C 21 0.00031 1.72187 247. RY*( 7) C 21 0.00023 1.82468 248. RY*( 8) C 21 0.00004 1.47495 249. RY*( 9) C 21 0.00002 1.87502 250. RY*( 1) C 22 0.00514 0.97803 251. RY*( 2) C 22 0.00240 0.87067 252. RY*( 3) C 22 0.00121 0.88552 253. RY*( 4) C 22 0.00073 1.58690 254. RY*( 5) C 22 0.00038 1.65923 255. RY*( 6) C 22 0.00013 1.78287 256. RY*( 7) C 22 0.00003 1.85663 257. RY*( 8) C 22 0.00003 1.94641 258. RY*( 9) C 22 0.00002 1.63608 259. RY*( 1) C 23 0.00455 0.97516 260. RY*( 2) C 23 0.00194 0.85658 261. RY*( 3) C 23 0.00113 1.00651 262. RY*( 4) C 23 0.00088 1.34990 263. RY*( 5) C 23 0.00032 1.64439 264. RY*( 6) C 23 0.00011 1.82719 265. RY*( 7) C 23 0.00008 1.74297 266. RY*( 8) C 23 0.00002 1.82052 267. RY*( 9) C 23 0.00001 1.83193 268. RY*( 1) C 24 0.00449 1.04162 269. RY*( 2) C 24 0.00174 1.10639 270. RY*( 3) C 24 0.00098 0.88260 271. RY*( 4) C 24 0.00054 1.49000 272. RY*( 5) C 24 0.00034 1.53755 273. RY*( 6) C 24 0.00017 1.80440 274. RY*( 7) C 24 0.00005 1.90740 275. RY*( 8) C 24 0.00003 1.83062 276. RY*( 9) C 24 0.00001 1.58915 277. RY*( 1) H 25 0.00543 0.66205 278. RY*( 2) H 25 0.00018 1.91710 279. RY*( 3) H 25 0.00011 1.95414 280. RY*( 4) H 25 0.00006 2.19363 281. RY*( 1) H 26 0.00221 0.50597 282. RY*( 2) H 26 0.00017 1.89943 283. RY*( 3) H 26 0.00015 1.79322 284. RY*( 4) H 26 0.00004 2.23687 285. RY*( 1) H 27 0.00269 0.54818 286. RY*( 2) H 27 0.00021 1.86687 287. RY*( 3) H 27 0.00015 1.86567 288. RY*( 4) H 27 0.00002 2.16533 289. RY*( 1) H 28 0.00217 0.50159 290. RY*( 2) H 28 0.00018 1.88541 291. RY*( 3) H 28 0.00015 1.77595 292. RY*( 4) H 28 0.00004 2.22371 293. RY*( 1) H 29 0.00254 0.57916 294. RY*( 2) H 29 0.00020 1.94565 295. RY*( 3) H 29 0.00020 1.83581 296. RY*( 4) H 29 0.00004 2.25389 297. RY*( 1) H 30 0.00140 0.45798 298. RY*( 2) H 30 0.00020 1.85147 299. RY*( 3) H 30 0.00011 1.83506 300. RY*( 4) H 30 0.00003 2.15443 301. RY*( 1) H 31 0.00315 0.55871 302. RY*( 2) H 31 0.00018 1.87179 303. RY*( 3) H 31 0.00014 1.81093 304. RY*( 4) H 31 0.00004 2.29014 305. RY*( 1) H 32 0.00239 0.49223 306. RY*( 2) H 32 0.00019 1.86577 307. RY*( 3) H 32 0.00012 1.78471 308. RY*( 4) H 32 0.00004 2.23384 309. RY*( 1) H 33 0.00192 0.48930 310. RY*( 2) H 33 0.00019 1.84447 311. RY*( 3) H 33 0.00014 1.81393 312. RY*( 4) H 33 0.00004 2.24636 313. RY*( 1) H 34 0.00266 0.55536 314. RY*( 2) H 34 0.00019 1.84298 315. RY*( 3) H 34 0.00012 1.78592 316. RY*( 4) H 34 0.00004 2.27465 317. RY*( 1) O 35 0.00236 1.43191 318. RY*( 2) O 35 0.00193 1.36625 319. RY*( 3) O 35 0.00119 2.07038 320. RY*( 4) O 35 0.00032 2.35968 321. RY*( 5) O 35 0.00016 2.80489 322. RY*( 6) O 35 0.00009 2.40105 323. RY*( 7) O 35 0.00002 3.02347 324. RY*( 8) O 35 0.00001 2.80180 325. RY*( 9) O 35 0.00001 2.84929 326. RY*( 1) O 36 0.00210 1.31651 327. RY*( 2) O 36 0.00074 1.34788 328. RY*( 3) O 36 0.00037 2.27214 329. RY*( 4) O 36 0.00018 1.26588 330. RY*( 5) O 36 0.00005 3.28751 331. RY*( 6) O 36 0.00001 2.85147 332. RY*( 7) O 36 0.00002 2.94884 333. RY*( 8) O 36 0.00001 2.90767 334. RY*( 9) O 36 0.00001 2.95987 467. BD*( 1) C 19 - C 20 0.05866 0.48657 468. BD*( 1) C 19 - O 35 0.10071 0.44947 477(g),471(v),467(g),224(g) 322(g),229(g),472(v),475(v) 319(g),226(g) 469. BD*( 1) C 19 - O 36 0.02175 0.69049 470. BD*( 2) C 19 - O 36 0.21752 0.08419 450(r),225(g),327(g),471(v) 230(g),473(v),215(r) 471. BD*( 1) C 20 - C 22 0.01644 0.46168 472. BD*( 1) C 20 - H 25 0.01567 0.60690 473. BD*( 1) C 20 - H 29 0.01311 0.55328 474. BD*( 1) C 21 - C 23 0.02302 0.46969 475. BD*( 1) C 21 - H 27 0.01985 0.55171 476. BD*( 1) C 21 - H 30 0.01204 0.56916 477. BD*( 1) C 21 - O 35 0.02978 0.34171 478. BD*( 1) C 22 - C 24 0.01563 0.47852 479. BD*( 1) C 22 - H 26 0.01358 0.55466 480. BD*( 1) C 22 - H 31 0.01216 0.57473 481. BD*( 1) C 23 - C 24 0.01676 0.47476 482. BD*( 1) C 23 - H 28 0.01310 0.54280 483. BD*( 1) C 23 - H 32 0.01290 0.55293 484. BD*( 1) C 24 - H 33 0.01131 0.56036 485. BD*( 1) C 24 - H 34 0.01628 0.54926 ------------------------------- Total Lewis 61.21792 ( 98.7417%) Valence non-Lewis 0.64028 ( 1.0327%) Rydberg non-Lewis 0.13988 ( 0.2256%) ------------------------------- Total unit 2 61.99807 (100.0000%) Charge unit 2 0.00193 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98605 -0.74722 438(v),498(v),488(g),363(v) 490(g),353(r),496(v),429(v) 277(r),472(r) 41. BD ( 1) C 37 - O 53 1.99281 -1.01131 354(v),491(v),495(v),357(v) 42. BD ( 1) C 37 - O 54 1.99461 -1.19443 496(v),335(g),486(g),211(r) 43. BD ( 2) C 37 - O 54 1.98981 -0.47050 490(v),492(v),489(g),472(r) 277(r) 44. BD ( 1) C 38 - C 40 1.97403 -0.68844 489(v),503(v),488(v),491(g) 492(g),380(v),339(v),497(g) 486(g) 45. BD ( 1) C 38 - H 43 1.97555 -0.59002 487(v),497(v),488(v),335(v) 499(v) 46. BD ( 1) C 38 - H 47 1.96646 -0.59643 489(v),488(v),499(v),362(v) 497(v),339(v),498(v) 47. BD ( 1) C 39 - C 41 1.98765 -0.71609 503(v),380(v),500(g),429(v) 487(v),495(g) 48. BD ( 1) C 39 - H 45 1.98603 -0.61880 502(v),371(v),496(g),491(r) 49. BD ( 1) C 39 - H 48 1.98258 -0.61121 487(v),500(v) 50. BD ( 1) C 39 - O 53 1.98866 -0.91737 488(v),501(v),336(v),340(v) 51. BD ( 1) C 40 - C 42 1.98482 -0.69052 502(v),491(v),345(v),371(v) 500(g),503(g),490(g),499(g) 498(g) 52. BD ( 1) C 40 - H 44 1.98148 -0.58234 504(v),486(v),492(v) 53. BD ( 1) C 40 - H 49 1.97847 -0.57764 500(v),492(v),344(v),486(v) 381(v),491(v) 54. BD ( 1) C 41 - C 42 1.98206 -0.68950 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 -0.58312 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97907 -0.58088 497(v),494(v),381(v) 57. BD ( 1) C 42 - H 51 1.97568 -0.57091 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97572 -0.56827 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99927 -10.32049 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99919 -10.19229 336(v),335(v),365(v),488(v) 79. CR ( 1) C 39 1.99917 -10.25302 496(g),487(v),373(v) 80. CR ( 1) C 40 1.99929 -10.18691 382(v),347(v) 81. CR ( 1) C 41 1.99926 -10.18166 356(v),382(v) 82. CR ( 1) C 42 1.99925 -10.17179 364(v),374(v),425(v),363(v) 83. CR ( 1) O 53 1.99972 -19.10873 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99975 -18.99586 335(v),486(v) 97. LP ( 1) O 53 1.95724 -0.63124 486(v),488(v),336(v),494(v) 495(v),354(v),493(v),338(v) 353(v),480(r),301(r) 98. LP ( 2) O 53 1.80502 -0.39449 489(v),493(v),494(v),337(v) 355(v),501(r),342(v) 99. LP ( 1) O 54 1.96849 -0.75924 335(v),486(v),487(v),472(r) 466(r),336(v),277(r),211(r) 100. LP ( 2) O 54 1.85068 -0.33321 487(v),486(v),336(v),338(v) 472(r),496(r),466(r) 335. RY*( 1) C 37 0.02008 0.64759 336. RY*( 2) C 37 0.01289 1.29222 337. RY*( 3) C 37 0.00647 1.53526 338. RY*( 4) C 37 0.00365 1.50613 339. RY*( 5) C 37 0.00316 0.97865 340. RY*( 6) C 37 0.00239 1.55480 341. RY*( 7) C 37 0.00105 1.43227 342. RY*( 8) C 37 0.00030 1.34478 343. RY*( 9) C 37 0.00005 1.89105 344. RY*( 1) C 38 0.00319 1.01586 345. RY*( 2) C 38 0.00237 0.81573 346. RY*( 3) C 38 0.00097 1.33667 347. RY*( 4) C 38 0.00049 1.31525 348. RY*( 5) C 38 0.00029 1.46620 349. RY*( 6) C 38 0.00012 1.83426 350. RY*( 7) C 38 0.00007 1.79996 351. RY*( 8) C 38 0.00003 1.93327 352. RY*( 9) C 38 0.00003 1.60555 353. RY*( 1) C 39 0.00393 1.12355 354. RY*( 2) C 39 0.00359 0.78932 355. RY*( 3) C 39 0.00194 1.57260 356. RY*( 4) C 39 0.00110 1.00264 357. RY*( 5) C 39 0.00099 1.61461 358. RY*( 6) C 39 0.00027 1.80846 359. RY*( 7) C 39 0.00027 1.58484 360. RY*( 8) C 39 0.00004 1.43917 361. RY*( 9) C 39 0.00002 1.82897 362. RY*( 1) C 40 0.00504 0.96982 363. RY*( 2) C 40 0.00242 0.84832 364. RY*( 3) C 40 0.00106 1.02370 365. RY*( 4) C 40 0.00067 1.47322 366. RY*( 5) C 40 0.00040 1.63374 367. RY*( 6) C 40 0.00014 1.72754 368. RY*( 7) C 40 0.00002 1.93285 369. RY*( 8) C 40 0.00002 1.83356 370. RY*( 9) C 40 0.00002 1.58647 371. RY*( 1) C 41 0.00455 0.96983 372. RY*( 2) C 41 0.00200 0.83901 373. RY*( 3) C 41 0.00119 1.00108 374. RY*( 4) C 41 0.00084 1.35965 375. RY*( 5) C 41 0.00032 1.65081 376. RY*( 6) C 41 0.00011 1.81565 377. RY*( 7) C 41 0.00008 1.73595 378. RY*( 8) C 41 0.00002 1.80480 379. RY*( 9) C 41 0.00001 1.83741 380. RY*( 1) C 42 0.00454 1.03194 381. RY*( 2) C 42 0.00180 1.06009 382. RY*( 3) C 42 0.00109 0.86819 383. RY*( 4) C 42 0.00053 1.47946 384. RY*( 5) C 42 0.00031 1.57509 385. RY*( 6) C 42 0.00016 1.79739 386. RY*( 7) C 42 0.00007 1.80483 387. RY*( 8) C 42 0.00004 1.89848 388. RY*( 9) C 42 0.00002 1.70866 389. RY*( 1) H 43 0.00233 0.49019 390. RY*( 2) H 43 0.00019 1.81175 391. RY*( 3) H 43 0.00011 1.83203 392. RY*( 4) H 43 0.00004 2.22901 393. RY*( 1) H 44 0.00232 0.48953 394. RY*( 2) H 44 0.00018 1.86998 395. RY*( 3) H 44 0.00014 1.78551 396. RY*( 4) H 44 0.00004 2.22832 397. RY*( 1) H 45 0.00266 0.51415 398. RY*( 2) H 45 0.00022 1.84125 399. RY*( 3) H 45 0.00015 1.83298 400. RY*( 4) H 45 0.00002 2.14578 401. RY*( 1) H 46 0.00224 0.49446 402. RY*( 2) H 46 0.00018 1.87857 403. RY*( 3) H 46 0.00015 1.77826 404. RY*( 4) H 46 0.00004 2.21863 405. RY*( 1) H 47 0.00163 0.53335 406. RY*( 2) H 47 0.00021 1.85895 407. RY*( 3) H 47 0.00019 1.79707 408. RY*( 4) H 47 0.00004 2.21040 409. RY*( 1) H 48 0.00144 0.44746 410. RY*( 2) H 48 0.00020 1.84238 411. RY*( 3) H 48 0.00010 1.81433 412. RY*( 4) H 48 0.00003 2.13472 413. RY*( 1) H 49 0.00199 0.50421 414. RY*( 2) H 49 0.00019 1.84922 415. RY*( 3) H 49 0.00013 1.79571 416. RY*( 4) H 49 0.00004 2.23787 417. RY*( 1) H 50 0.00247 0.50735 418. RY*( 2) H 50 0.00019 1.86539 419. RY*( 3) H 50 0.00012 1.78057 420. RY*( 4) H 50 0.00004 2.24485 421. RY*( 1) H 51 0.00180 0.49276 422. RY*( 2) H 51 0.00018 1.86543 423. RY*( 3) H 51 0.00014 1.81047 424. RY*( 4) H 51 0.00004 2.24384 425. RY*( 1) H 52 0.00362 0.69510 426. RY*( 2) H 52 0.00018 1.88742 427. RY*( 3) H 52 0.00011 1.81680 428. RY*( 4) H 52 0.00007 2.28480 429. RY*( 1) O 53 0.00221 1.44198 430. RY*( 2) O 53 0.00202 1.33321 431. RY*( 3) O 53 0.00134 2.06026 432. RY*( 4) O 53 0.00035 2.24766 433. RY*( 5) O 53 0.00016 2.83382 434. RY*( 6) O 53 0.00009 2.44594 435. RY*( 7) O 53 0.00002 2.87078 436. RY*( 8) O 53 0.00002 3.00010 437. RY*( 9) O 53 0.00001 2.77137 438. RY*( 1) O 54 0.00215 1.33056 439. RY*( 2) O 54 0.00066 1.28293 440. RY*( 3) O 54 0.00035 2.13224 441. RY*( 4) O 54 0.00017 1.28887 442. RY*( 5) O 54 0.00004 3.25657 443. RY*( 6) O 54 0.00000 2.87539 444. RY*( 7) O 54 0.00001 2.87030 445. RY*( 8) O 54 0.00001 2.94096 446. RY*( 9) O 54 0.00000 2.95677 486. BD*( 1) C 37 - C 38 0.06260 0.46914 487. BD*( 1) C 37 - O 53 0.10491 0.43473 496(g),490(v),486(g),336(g) 491(v),434(g),341(g),494(v) 431(g),301(r),277(r) 488. BD*( 1) C 37 - O 54 0.02038 0.70053 489. BD*( 2) C 37 - O 54 0.19953 0.08766 337(g),439(g),490(v),342(g) 492(v) 490. BD*( 1) C 38 - C 40 0.01644 0.44135 491. BD*( 1) C 38 - H 43 0.00923 0.56158 492. BD*( 1) C 38 - H 47 0.01238 0.52738 493. BD*( 1) C 39 - C 41 0.02307 0.46209 494. BD*( 1) C 39 - H 45 0.02141 0.52715 495. BD*( 1) C 39 - H 48 0.01245 0.55863 496. BD*( 1) C 39 - O 53 0.03066 0.33438 497. BD*( 1) C 40 - C 42 0.01532 0.47113 498. BD*( 1) C 40 - H 44 0.01366 0.54376 499. BD*( 1) C 40 - H 49 0.01076 0.55643 500. BD*( 1) C 41 - C 42 0.01651 0.47170 501. BD*( 1) C 41 - H 46 0.01324 0.53630 502. BD*( 1) C 41 - H 50 0.01293 0.55183 503. BD*( 1) C 42 - H 51 0.01078 0.56060 504. BD*( 1) C 42 - H 52 0.01855 0.57728 ------------------------------- Total Lewis 61.23129 ( 98.7776%) Valence non-Lewis 0.62479 ( 1.0079%) Rydberg non-Lewis 0.13298 ( 0.2145%) ------------------------------- Total unit 3 61.98906 (100.0000%) Charge unit 3 0.01094 Leave Link 607 at Wed Oct 23 20:05:06 2024, MaxMem= 104857600 cpu: 44.1 elap: 2.8 (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 1.98368 1.98476 0.00108 2. BD ( 1) C 1 O 7 1.99220 1.99236 0.00016 3. BD ( 1) C 1 O 8 1.99427 1.99461 0.00035 4. BD ( 2) C 1 O 8 1.98805 1.99020 0.00214 5. BD ( 1) C 2 C 3 1.98439 1.98459 0.00020 6. BD ( 1) C 2 O 7 1.98027 1.98034 0.00007 7. BD ( 1) C 2 C 13 1.97964 1.97971 0.00007 8. BD ( 1) C 2 H 18 1.96173 1.96232 0.00059 9. BD ( 1) C 3 O 5 1.99197 1.99197 -0.00000 10. BD ( 1) C 3 O 6 1.99458 1.99457 -0.00000 11. BD ( 2) C 3 O 6 1.98939 1.98934 -0.00005 12. BD ( 1) C 4 O 5 1.98162 1.98163 0.00000 13. BD ( 1) C 4 C 9 1.97951 1.97944 -0.00007 14. BD ( 1) C 4 H 17 1.96030 1.96057 0.00026 15. BD ( 1) C 9 H 10 1.98741 1.98734 -0.00007 16. BD ( 1) C 9 H 11 1.97942 1.97940 -0.00002 17. BD ( 1) C 9 H 12 1.98481 1.98481 0.00001 18. BD ( 1) C 13 H 14 1.98656 1.98650 -0.00007 19. BD ( 1) C 13 H 15 1.97823 1.97823 0.00001 20. BD ( 1) C 13 H 16 1.98486 1.98496 0.00010 21. BD ( 1) C 19 C 20 1.98696 1.98838 0.00143 22. BD ( 1) C 19 O 35 1.99296 1.99354 0.00058 23. BD ( 1) C 19 O 36 1.99434 1.99496 0.00062 24. BD ( 2) C 19 O 36 1.98656 1.99156 0.00499 25. BD ( 1) C 20 C 22 1.97261 1.97282 0.00021 26. BD ( 1) C 20 H 25 1.97287 1.97328 0.00041 27. BD ( 1) C 20 H 29 1.96009 1.96088 0.00079 28. BD ( 1) C 21 C 23 1.98744 1.98758 0.00014 29. BD ( 1) C 21 H 27 1.98623 1.98636 0.00013 30. BD ( 1) C 21 H 30 1.98261 1.98269 0.00008 31. BD ( 1) C 21 O 35 1.98789 1.98810 0.00020 32. BD ( 1) C 22 C 24 1.98495 1.98498 0.00003 33. BD ( 1) C 22 H 26 1.98027 1.98029 0.00002 34. BD ( 1) C 22 H 31 1.97792 1.97792 0.00000 35. BD ( 1) C 23 C 24 1.98233 1.98230 -0.00003 36. BD ( 1) C 23 H 28 1.97365 1.97365 0.00000 37. BD ( 1) C 23 H 32 1.97972 1.97972 -0.00001 38. BD ( 1) C 24 H 33 1.97688 1.97680 -0.00007 39. BD ( 1) C 24 H 34 1.97715 1.97715 0.00000 40. BD ( 1) C 37 C 38 1.98605 1.98785 0.00180 41. BD ( 1) C 37 O 53 1.99281 1.99314 0.00033 42. BD ( 1) C 37 O 54 1.99461 1.99500 0.00039 43. BD ( 2) C 37 O 54 1.98981 1.99086 0.00105 44. BD ( 1) C 38 C 40 1.97403 1.97429 0.00026 45. BD ( 1) C 38 H 43 1.97555 1.97559 0.00004 46. BD ( 1) C 38 H 47 1.96646 1.96647 0.00001 47. BD ( 1) C 39 C 41 1.98765 1.98766 0.00001 48. BD ( 1) C 39 H 45 1.98603 1.98626 0.00023 49. BD ( 1) C 39 H 48 1.98258 1.98277 0.00019 50. BD ( 1) C 39 O 53 1.98866 1.98870 0.00004 51. BD ( 1) C 40 C 42 1.98482 1.98486 0.00003 52. BD ( 1) C 40 H 44 1.98148 1.98149 0.00002 53. BD ( 1) C 40 H 49 1.97847 1.97847 -0.00000 54. BD ( 1) C 41 C 42 1.98206 1.98208 0.00002 55. BD ( 1) C 41 H 46 1.97341 1.97337 -0.00004 56. BD ( 1) C 41 H 50 1.97907 1.97906 -0.00001 57. BD ( 1) C 42 H 51 1.97568 1.97566 -0.00002 58. BD ( 1) C 42 H 52 1.97572 1.97594 0.00022 59. CR ( 1) C 1 1.99924 1.99926 0.00001 60. CR ( 1) C 2 1.99898 1.99898 0.00000 61. CR ( 1) C 3 1.99925 1.99925 0.00000 62. CR ( 1) C 4 1.99897 1.99898 0.00001 63. CR ( 1) O 5 1.99972 1.99972 0.00000 64. CR ( 1) O 6 1.99977 1.99977 0.00000 65. CR ( 1) O 7 1.99971 1.99971 0.00000 66. CR ( 1) O 8 1.99976 1.99977 0.00000 67. CR ( 1) C 9 1.99934 1.99934 -0.00000 68. CR ( 1) C 13 1.99933 1.99934 0.00000 69. CR ( 1) C 19 1.99926 1.99928 0.00002 70. CR ( 1) C 20 1.99914 1.99915 0.00001 71. CR ( 1) C 21 1.99916 1.99916 0.00000 72. CR ( 1) C 22 1.99928 1.99928 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 1.99971 1.99971 0.00000 76. CR ( 1) O 36 1.99974 1.99975 0.00002 77. CR ( 1) C 37 1.99927 1.99927 0.00001 78. CR ( 1) C 38 1.99919 1.99919 0.00000 79. CR ( 1) C 39 1.99917 1.99917 0.00000 80. CR ( 1) C 40 1.99929 1.99929 0.00000 81. CR ( 1) C 41 1.99926 1.99926 0.00000 82. CR ( 1) C 42 1.99925 1.99925 0.00000 83. CR ( 1) O 53 1.99972 1.99972 0.00000 84. CR ( 1) O 54 1.99975 1.99976 0.00001 85. LP ( 1) O 5 1.95823 1.95823 -0.00000 86. LP ( 2) O 5 1.80553 1.80553 0.00000 87. LP ( 1) O 6 1.97597 1.97597 -0.00000 88. LP ( 2) O 6 1.84261 1.84251 -0.00010 89. LP ( 1) O 7 1.95697 1.95775 0.00078 90. LP ( 2) O 7 1.79712 1.79774 0.00062 91. LP ( 1) O 8 1.97382 1.97619 0.00238 92. LP ( 2) O 8 1.84672 1.84759 0.00087 93. LP ( 1) O 35 1.95930 1.95990 0.00060 94. LP ( 2) O 35 1.79431 1.79600 0.00169 95. LP ( 1) O 36 1.96550 1.97618 0.01068 96. LP ( 2) O 36 1.86057 1.86511 0.00454 97. LP ( 1) O 53 1.95724 1.95973 0.00250 98. LP ( 2) O 53 1.80502 1.80555 0.00054 99. LP ( 1) O 54 1.96849 1.97571 0.00722 100. LP ( 2) O 54 1.85068 1.85527 0.00459 101. RY*( 1) C 1 0.02076 0.01998 -0.00078 102. RY*( 2) C 1 0.01237 0.01199 -0.00038 103. RY*( 3) C 1 0.00693 0.00697 0.00004 104. RY*( 4) C 1 0.00410 0.00389 -0.00021 105. RY*( 5) C 1 0.00354 0.00341 -0.00013 106. RY*( 6) C 1 0.00267 0.00251 -0.00016 107. RY*( 7) C 1 0.00098 0.00083 -0.00015 108. RY*( 8) C 1 0.00039 0.00029 -0.00010 109. RY*( 9) C 1 0.00006 0.00004 -0.00001 110. RY*( 1) C 2 0.00424 0.00386 -0.00038 111. RY*( 2) C 2 0.00285 0.00269 -0.00016 112. RY*( 3) C 2 0.00198 0.00195 -0.00003 113. RY*( 4) C 2 0.00170 0.00156 -0.00014 114. RY*( 5) C 2 0.00123 0.00124 0.00001 115. RY*( 6) C 2 0.00084 0.00082 -0.00003 116. RY*( 7) C 2 0.00057 0.00057 -0.00000 117. RY*( 8) C 2 0.00021 0.00016 -0.00006 118. RY*( 9) C 2 0.00018 0.00018 -0.00000 119. RY*( 1) C 3 0.02024 0.02022 -0.00002 120. RY*( 2) C 3 0.01195 0.01196 0.00001 121. RY*( 3) C 3 0.00666 0.00666 -0.00000 122. RY*( 4) C 3 0.00386 0.00386 0.00000 123. RY*( 5) C 3 0.00331 0.00329 -0.00002 124. RY*( 6) C 3 0.00248 0.00246 -0.00002 125. RY*( 7) C 3 0.00083 0.00082 -0.00001 126. RY*( 8) C 3 0.00022 0.00021 -0.00001 127. RY*( 9) C 3 0.00005 0.00004 -0.00000 128. RY*( 1) C 4 0.00434 0.00401 -0.00033 129. RY*( 2) C 4 0.00300 0.00275 -0.00025 130. RY*( 3) C 4 0.00203 0.00200 -0.00003 131. RY*( 4) C 4 0.00165 0.00158 -0.00007 132. RY*( 5) C 4 0.00123 0.00122 -0.00001 133. RY*( 6) C 4 0.00079 0.00078 -0.00002 134. RY*( 7) C 4 0.00056 0.00055 -0.00001 135. RY*( 8) C 4 0.00021 0.00017 -0.00003 136. RY*( 9) C 4 0.00017 0.00016 -0.00001 137. RY*( 1) O 5 0.00277 0.00278 0.00001 138. RY*( 2) O 5 0.00252 0.00250 -0.00002 139. RY*( 3) O 5 0.00122 0.00121 -0.00001 140. RY*( 4) O 5 0.00067 0.00066 -0.00001 141. RY*( 5) O 5 0.00015 0.00015 0.00000 142. RY*( 6) O 5 0.00005 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 -0.00000 144. RY*( 8) O 5 0.00001 0.00001 0.00000 145. RY*( 9) O 5 0.00001 0.00001 -0.00000 146. RY*( 1) O 6 0.00199 0.00199 -0.00000 147. RY*( 2) O 6 0.00063 0.00063 -0.00000 148. RY*( 3) O 6 0.00041 0.00041 0.00000 149. RY*( 4) O 6 0.00014 0.00014 -0.00000 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 0.00000 0.00000 -0.00000 154. RY*( 9) O 6 0.00000 0.00000 0.00000 155. RY*( 1) O 7 0.00276 0.00273 -0.00004 156. RY*( 2) O 7 0.00264 0.00251 -0.00013 157. RY*( 3) O 7 0.00117 0.00119 0.00003 158. RY*( 4) O 7 0.00065 0.00064 -0.00001 159. RY*( 5) O 7 0.00016 0.00016 -0.00000 160. RY*( 6) O 7 0.00006 0.00006 -0.00000 161. RY*( 7) O 7 0.00004 0.00003 -0.00000 162. RY*( 8) O 7 0.00002 0.00002 -0.00000 163. RY*( 9) O 7 0.00001 0.00001 -0.00000 164. RY*( 1) O 8 0.00195 0.00192 -0.00002 165. RY*( 2) O 8 0.00077 0.00064 -0.00013 166. RY*( 3) O 8 0.00044 0.00043 -0.00001 167. RY*( 4) O 8 0.00016 0.00014 -0.00002 168. RY*( 5) O 8 0.00004 0.00004 -0.00000 169. RY*( 6) O 8 0.00000 0.00000 -0.00000 170. RY*( 7) O 8 0.00001 0.00001 -0.00000 171. RY*( 8) O 8 0.00001 0.00000 -0.00000 172. RY*( 9) O 8 0.00000 0.00000 -0.00000 173. RY*( 1) C 9 0.00428 0.00431 0.00003 174. RY*( 2) C 9 0.00294 0.00293 -0.00001 175. RY*( 3) C 9 0.00063 0.00062 -0.00002 176. RY*( 4) C 9 0.00015 0.00014 -0.00001 177. RY*( 5) C 9 0.00012 0.00011 -0.00000 178. RY*( 6) C 9 0.00007 0.00006 -0.00000 179. RY*( 7) C 9 0.00001 0.00001 -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 0.00225 0.00224 -0.00002 183. RY*( 2) H 10 0.00020 0.00020 -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 0.00184 0.00151 -0.00033 187. RY*( 2) H 11 0.00022 0.00022 -0.00000 188. RY*( 3) H 11 0.00015 0.00015 0.00000 189. RY*( 4) H 11 0.00005 0.00004 -0.00001 190. RY*( 1) H 12 0.00156 0.00154 -0.00002 191. RY*( 2) H 12 0.00020 0.00020 -0.00000 192. RY*( 3) H 12 0.00015 0.00015 -0.00000 193. RY*( 4) H 12 0.00004 0.00004 -0.00000 194. RY*( 1) C 13 0.00444 0.00436 -0.00008 195. RY*( 2) C 13 0.00297 0.00288 -0.00008 196. RY*( 3) C 13 0.00067 0.00063 -0.00004 197. RY*( 4) C 13 0.00015 0.00013 -0.00002 198. RY*( 5) C 13 0.00014 0.00012 -0.00002 199. RY*( 6) C 13 0.00007 0.00006 -0.00000 200. RY*( 7) C 13 0.00002 0.00002 -0.00000 201. RY*( 8) C 13 0.00001 0.00001 0.00000 202. RY*( 9) C 13 0.00001 0.00001 -0.00000 203. RY*( 1) H 14 0.00220 0.00215 -0.00005 204. RY*( 2) H 14 0.00020 0.00020 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 0.00171 0.00167 -0.00004 208. RY*( 2) H 15 0.00023 0.00023 -0.00000 209. RY*( 3) H 15 0.00017 0.00016 -0.00000 210. RY*( 4) H 15 0.00004 0.00004 -0.00000 211. RY*( 1) H 16 0.00208 0.00143 -0.00066 212. RY*( 2) H 16 0.00019 0.00018 -0.00001 213. RY*( 3) H 16 0.00014 0.00013 -0.00001 214. RY*( 4) H 16 0.00004 0.00003 -0.00001 215. RY*( 1) H 17 0.00515 0.00291 -0.00225 216. RY*( 2) H 17 0.00020 0.00018 -0.00002 217. RY*( 3) H 17 0.00009 0.00008 -0.00002 218. RY*( 4) H 17 0.00005 0.00004 -0.00001 219. RY*( 1) H 18 0.00462 0.00321 -0.00141 220. RY*( 2) H 18 0.00020 0.00016 -0.00004 221. RY*( 3) H 18 0.00012 0.00009 -0.00002 222. RY*( 4) H 18 0.00004 0.00003 -0.00000 223. RY*( 1) C 19 0.02051 0.01899 -0.00151 224. RY*( 2) C 19 0.01277 0.01202 -0.00075 225. RY*( 3) C 19 0.00675 0.00673 -0.00002 226. RY*( 4) C 19 0.00379 0.00370 -0.00009 227. RY*( 5) C 19 0.00328 0.00303 -0.00026 228. RY*( 6) C 19 0.00249 0.00239 -0.00010 229. RY*( 7) C 19 0.00104 0.00095 -0.00009 230. RY*( 8) C 19 0.00051 0.00041 -0.00010 231. RY*( 9) C 19 0.00007 0.00005 -0.00002 232. RY*( 1) C 20 0.00357 0.00332 -0.00026 233. RY*( 2) C 20 0.00246 0.00240 -0.00006 234. RY*( 3) C 20 0.00149 0.00081 -0.00068 235. RY*( 4) C 20 0.00070 0.00059 -0.00011 236. RY*( 5) C 20 0.00034 0.00031 -0.00003 237. RY*( 6) C 20 0.00013 0.00013 -0.00001 238. RY*( 7) C 20 0.00010 0.00007 -0.00003 239. RY*( 8) C 20 0.00007 0.00004 -0.00003 240. RY*( 9) C 20 0.00004 0.00004 -0.00001 241. RY*( 1) C 21 0.00400 0.00399 -0.00002 242. RY*( 2) C 21 0.00363 0.00343 -0.00021 243. RY*( 3) C 21 0.00189 0.00187 -0.00002 244. RY*( 4) C 21 0.00132 0.00114 -0.00018 245. RY*( 5) C 21 0.00099 0.00098 -0.00001 246. RY*( 6) C 21 0.00031 0.00027 -0.00004 247. RY*( 7) C 21 0.00023 0.00023 -0.00000 248. RY*( 8) C 21 0.00004 0.00004 -0.00000 249. RY*( 9) C 21 0.00002 0.00002 -0.00000 250. RY*( 1) C 22 0.00514 0.00505 -0.00009 251. RY*( 2) C 22 0.00240 0.00239 -0.00002 252. RY*( 3) C 22 0.00121 0.00117 -0.00003 253. RY*( 4) C 22 0.00073 0.00071 -0.00002 254. RY*( 5) C 22 0.00038 0.00036 -0.00002 255. RY*( 6) C 22 0.00013 0.00013 -0.00000 256. RY*( 7) C 22 0.00003 0.00003 -0.00000 257. RY*( 8) C 22 0.00003 0.00001 -0.00001 258. RY*( 9) C 22 0.00002 0.00002 -0.00000 259. RY*( 1) C 23 0.00455 0.00456 0.00000 260. RY*( 2) C 23 0.00194 0.00194 -0.00001 261. RY*( 3) C 23 0.00113 0.00112 -0.00001 262. RY*( 4) C 23 0.00088 0.00088 0.00000 263. RY*( 5) C 23 0.00032 0.00032 -0.00000 264. RY*( 6) C 23 0.00011 0.00011 -0.00000 265. RY*( 7) C 23 0.00008 0.00008 -0.00000 266. RY*( 8) C 23 0.00002 0.00002 -0.00000 267. RY*( 9) C 23 0.00001 0.00001 -0.00000 268. RY*( 1) C 24 0.00449 0.00450 0.00001 269. RY*( 2) C 24 0.00174 0.00174 0.00000 270. RY*( 3) C 24 0.00098 0.00098 -0.00001 271. RY*( 4) C 24 0.00054 0.00053 -0.00001 272. RY*( 5) C 24 0.00034 0.00034 -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 0.00003 0.00002 -0.00000 276. RY*( 9) C 24 0.00001 0.00001 -0.00000 277. RY*( 1) H 25 0.00543 0.00221 -0.00322 278. RY*( 2) H 25 0.00018 0.00016 -0.00002 279. RY*( 3) H 25 0.00011 0.00010 -0.00002 280. RY*( 4) H 25 0.00006 0.00004 -0.00002 281. RY*( 1) H 26 0.00221 0.00219 -0.00002 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 0.00269 0.00241 -0.00028 286. RY*( 2) H 27 0.00021 0.00021 -0.00000 287. RY*( 3) H 27 0.00015 0.00013 -0.00001 288. RY*( 4) H 27 0.00002 0.00002 -0.00000 289. RY*( 1) H 28 0.00217 0.00217 -0.00000 290. RY*( 2) H 28 0.00018 0.00018 -0.00000 291. RY*( 3) H 28 0.00015 0.00015 0.00000 292. RY*( 4) H 28 0.00004 0.00004 -0.00000 293. RY*( 1) H 29 0.00254 0.00152 -0.00102 294. RY*( 2) H 29 0.00020 0.00020 -0.00000 295. RY*( 3) H 29 0.00020 0.00019 -0.00001 296. RY*( 4) H 29 0.00004 0.00004 -0.00000 297. RY*( 1) H 30 0.00140 0.00139 -0.00000 298. RY*( 2) H 30 0.00020 0.00020 -0.00001 299. RY*( 3) H 30 0.00011 0.00011 -0.00001 300. RY*( 4) H 30 0.00003 0.00003 -0.00000 301. RY*( 1) H 31 0.00315 0.00204 -0.00111 302. RY*( 2) H 31 0.00018 0.00018 -0.00001 303. RY*( 3) H 31 0.00014 0.00013 -0.00001 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00239 0.00239 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 0.00192 0.00190 -0.00002 310. RY*( 2) H 33 0.00019 0.00019 -0.00000 311. RY*( 3) H 33 0.00014 0.00014 -0.00000 312. RY*( 4) H 33 0.00004 0.00004 -0.00000 313. RY*( 1) H 34 0.00266 0.00260 -0.00006 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 0.00236 0.00225 -0.00011 318. RY*( 2) O 35 0.00193 0.00193 -0.00000 319. RY*( 3) O 35 0.00119 0.00121 0.00002 320. RY*( 4) O 35 0.00032 0.00032 -0.00000 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 0.00210 0.00197 -0.00012 327. RY*( 2) O 36 0.00074 0.00058 -0.00015 328. RY*( 3) O 36 0.00037 0.00035 -0.00001 329. RY*( 4) O 36 0.00018 0.00014 -0.00004 330. RY*( 5) O 36 0.00005 0.00004 -0.00000 331. RY*( 6) O 36 0.00001 0.00001 -0.00000 332. RY*( 7) O 36 0.00002 0.00000 -0.00001 333. RY*( 8) O 36 0.00001 0.00001 -0.00001 334. RY*( 9) O 36 0.00001 0.00001 -0.00000 335. RY*( 1) C 37 0.02008 0.01875 -0.00133 336. RY*( 2) C 37 0.01289 0.01244 -0.00045 337. RY*( 3) C 37 0.00647 0.00648 0.00001 338. RY*( 4) C 37 0.00365 0.00356 -0.00009 339. RY*( 5) C 37 0.00316 0.00299 -0.00018 340. RY*( 6) C 37 0.00239 0.00237 -0.00002 341. RY*( 7) C 37 0.00105 0.00104 -0.00002 342. RY*( 8) C 37 0.00030 0.00024 -0.00006 343. RY*( 9) C 37 0.00005 0.00004 -0.00000 344. RY*( 1) C 38 0.00319 0.00320 0.00001 345. RY*( 2) C 38 0.00237 0.00234 -0.00003 346. RY*( 3) C 38 0.00097 0.00094 -0.00002 347. RY*( 4) C 38 0.00049 0.00049 -0.00000 348. RY*( 5) C 38 0.00029 0.00029 -0.00000 349. RY*( 6) C 38 0.00012 0.00012 -0.00000 350. RY*( 7) C 38 0.00007 0.00007 -0.00000 351. RY*( 8) C 38 0.00003 0.00003 -0.00000 352. RY*( 9) C 38 0.00003 0.00003 -0.00001 353. RY*( 1) C 39 0.00393 0.00395 0.00002 354. RY*( 2) C 39 0.00359 0.00353 -0.00006 355. RY*( 3) C 39 0.00194 0.00194 0.00001 356. RY*( 4) C 39 0.00110 0.00110 0.00000 357. RY*( 5) C 39 0.00099 0.00102 0.00003 358. RY*( 6) C 39 0.00027 0.00026 -0.00000 359. RY*( 7) C 39 0.00027 0.00027 -0.00000 360. RY*( 8) C 39 0.00004 0.00004 -0.00000 361. RY*( 9) C 39 0.00002 0.00002 -0.00000 362. RY*( 1) C 40 0.00504 0.00502 -0.00003 363. RY*( 2) C 40 0.00242 0.00239 -0.00002 364. RY*( 3) C 40 0.00106 0.00105 -0.00001 365. RY*( 4) C 40 0.00067 0.00068 0.00000 366. RY*( 5) C 40 0.00040 0.00040 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 -0.00000 368. RY*( 7) C 40 0.00002 0.00002 -0.00000 369. RY*( 8) C 40 0.00002 0.00002 -0.00000 370. RY*( 9) C 40 0.00002 0.00002 0.00000 371. RY*( 1) C 41 0.00455 0.00453 -0.00003 372. RY*( 2) C 41 0.00200 0.00198 -0.00002 373. RY*( 3) C 41 0.00119 0.00119 -0.00000 374. RY*( 4) C 41 0.00084 0.00084 0.00000 375. RY*( 5) C 41 0.00032 0.00031 -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 0.00002 0.00002 -0.00000 379. RY*( 9) C 41 0.00001 0.00001 -0.00000 380. RY*( 1) C 42 0.00454 0.00452 -0.00002 381. RY*( 2) C 42 0.00180 0.00174 -0.00006 382. RY*( 3) C 42 0.00109 0.00107 -0.00002 383. RY*( 4) C 42 0.00053 0.00052 -0.00001 384. RY*( 5) C 42 0.00031 0.00030 -0.00000 385. RY*( 6) C 42 0.00016 0.00016 -0.00000 386. RY*( 7) C 42 0.00007 0.00003 -0.00004 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 0.00233 0.00228 -0.00004 390. RY*( 2) H 43 0.00019 0.00019 -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 0.00232 0.00231 -0.00001 394. RY*( 2) H 44 0.00018 0.00018 -0.00000 395. RY*( 3) H 44 0.00014 0.00014 0.00000 396. RY*( 4) H 44 0.00004 0.00004 -0.00000 397. RY*( 1) H 45 0.00266 0.00266 -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 0.00224 0.00223 -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 0.00163 0.00164 0.00000 406. RY*( 2) H 47 0.00021 0.00021 0.00000 407. RY*( 3) H 47 0.00019 0.00019 0.00000 408. RY*( 4) H 47 0.00004 0.00004 -0.00000 409. RY*( 1) H 48 0.00144 0.00148 0.00004 410. RY*( 2) H 48 0.00020 0.00020 -0.00000 411. RY*( 3) H 48 0.00010 0.00011 0.00000 412. RY*( 4) H 48 0.00003 0.00003 0.00000 413. RY*( 1) H 49 0.00199 0.00197 -0.00002 414. RY*( 2) H 49 0.00019 0.00019 -0.00000 415. RY*( 3) H 49 0.00013 0.00013 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 -0.00000 417. RY*( 1) H 50 0.00247 0.00236 -0.00011 418. RY*( 2) H 50 0.00019 0.00019 -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 0.00180 0.00180 -0.00001 422. RY*( 2) H 51 0.00018 0.00018 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 0.00362 0.00263 -0.00099 426. RY*( 2) H 52 0.00018 0.00017 -0.00001 427. RY*( 3) H 52 0.00011 0.00010 -0.00001 428. RY*( 4) H 52 0.00007 0.00005 -0.00002 429. RY*( 1) O 53 0.00221 0.00218 -0.00004 430. RY*( 2) O 53 0.00202 0.00190 -0.00012 431. RY*( 3) O 53 0.00134 0.00133 -0.00001 432. RY*( 4) O 53 0.00035 0.00034 -0.00001 433. RY*( 5) O 53 0.00016 0.00016 0.00000 434. RY*( 6) O 53 0.00009 0.00009 -0.00000 435. RY*( 7) O 53 0.00002 0.00002 -0.00000 436. RY*( 8) O 53 0.00002 0.00002 -0.00000 437. RY*( 9) O 53 0.00001 0.00001 -0.00000 438. RY*( 1) O 54 0.00215 0.00204 -0.00011 439. RY*( 2) O 54 0.00066 0.00061 -0.00005 440. RY*( 3) O 54 0.00035 0.00034 -0.00001 441. RY*( 4) O 54 0.00017 0.00015 -0.00002 442. RY*( 5) O 54 0.00004 0.00004 -0.00000 443. RY*( 6) O 54 0.00000 0.00000 -0.00000 444. RY*( 7) O 54 0.00001 0.00001 -0.00000 445. RY*( 8) O 54 0.00001 0.00001 -0.00001 446. RY*( 9) O 54 0.00000 0.00000 -0.00000 447. BD*( 1) C 1 C 4 0.08273 0.08279 0.00006 448. BD*( 1) C 1 O 7 0.09772 0.09768 -0.00004 449. BD*( 1) C 1 O 8 0.01792 0.01775 -0.00016 450. BD*( 2) C 1 O 8 0.20711 0.20546 -0.00165 451. BD*( 1) C 2 C 3 0.08317 0.08304 -0.00013 452. BD*( 1) C 2 O 7 0.04518 0.04499 -0.00020 453. BD*( 1) C 2 C 13 0.01061 0.01047 -0.00014 454. BD*( 1) C 2 H 18 0.02843 0.02456 -0.00387 455. BD*( 1) C 3 O 5 0.10125 0.10126 0.00000 456. BD*( 1) C 3 O 6 0.01788 0.01785 -0.00003 457. BD*( 2) C 3 O 6 0.19415 0.19392 -0.00022 458. BD*( 1) C 4 O 5 0.04381 0.04343 -0.00038 459. BD*( 1) C 4 C 9 0.01106 0.01088 -0.00019 460. BD*( 1) C 4 H 17 0.02877 0.02508 -0.00369 461. BD*( 1) C 9 H 10 0.00747 0.00743 -0.00004 462. BD*( 1) C 9 H 11 0.00438 0.00426 -0.00012 463. BD*( 1) C 9 H 12 0.00585 0.00584 -0.00001 464. BD*( 1) C 13 H 14 0.00756 0.00729 -0.00027 465. BD*( 1) C 13 H 15 0.00450 0.00449 -0.00001 466. BD*( 1) C 13 H 16 0.00742 0.00550 -0.00193 467. BD*( 1) C 19 C 20 0.05866 0.05893 0.00028 468. BD*( 1) C 19 O 35 0.10071 0.10079 0.00008 469. BD*( 1) C 19 O 36 0.02175 0.02164 -0.00012 470. BD*( 2) C 19 O 36 0.21752 0.21477 -0.00275 471. BD*( 1) C 20 C 22 0.01644 0.01607 -0.00037 472. BD*( 1) C 20 H 25 0.01567 0.00845 -0.00722 473. BD*( 1) C 20 H 29 0.01311 0.01188 -0.00123 474. BD*( 1) C 21 C 23 0.02302 0.02276 -0.00026 475. BD*( 1) C 21 H 27 0.01985 0.01931 -0.00054 476. BD*( 1) C 21 H 30 0.01204 0.01205 0.00002 477. BD*( 1) C 21 O 35 0.02978 0.02972 -0.00006 478. BD*( 1) C 22 C 24 0.01563 0.01561 -0.00001 479. BD*( 1) C 22 H 26 0.01358 0.01350 -0.00008 480. BD*( 1) C 22 H 31 0.01216 0.01065 -0.00151 481. BD*( 1) C 23 C 24 0.01676 0.01676 -0.00000 482. BD*( 1) C 23 H 28 0.01310 0.01310 -0.00000 483. BD*( 1) C 23 H 32 0.01290 0.01288 -0.00001 484. BD*( 1) C 24 H 33 0.01131 0.01128 -0.00003 485. BD*( 1) C 24 H 34 0.01628 0.01625 -0.00004 486. BD*( 1) C 37 C 38 0.06260 0.06287 0.00027 487. BD*( 1) C 37 O 53 0.10491 0.10504 0.00013 488. BD*( 1) C 37 O 54 0.02038 0.02022 -0.00015 489. BD*( 2) C 37 O 54 0.19953 0.19899 -0.00054 490. BD*( 1) C 38 C 40 0.01644 0.01647 0.00003 491. BD*( 1) C 38 H 43 0.00923 0.00921 -0.00002 492. BD*( 1) C 38 H 47 0.01238 0.01236 -0.00002 493. BD*( 1) C 39 C 41 0.02307 0.02308 0.00001 494. BD*( 1) C 39 H 45 0.02141 0.02139 -0.00002 495. BD*( 1) C 39 H 48 0.01245 0.01252 0.00007 496. BD*( 1) C 39 O 53 0.03066 0.03053 -0.00013 497. BD*( 1) C 40 C 42 0.01532 0.01527 -0.00004 498. BD*( 1) C 40 H 44 0.01366 0.01367 0.00002 499. BD*( 1) C 40 H 49 0.01076 0.01074 -0.00002 500. BD*( 1) C 41 C 42 0.01651 0.01649 -0.00002 501. BD*( 1) C 41 H 46 0.01324 0.01322 -0.00001 502. BD*( 1) C 41 H 50 0.01293 0.01286 -0.00008 503. BD*( 1) C 42 H 51 0.01078 0.01075 -0.00003 504. BD*( 1) C 42 H 52 0.01855 0.01437 -0.00418 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 20:05:07 2024, MaxMem= 104857600 cpu: 21.8 elap: 1.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: NGot= 104857600 LenX= 104280428 LenY= 103998998 Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 1 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.27421590852 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=7.59D-04 MaxDP=3.03D-02 OVMax= 1.40D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.27421591 A.U. after 2 cycles NFock= 1 Conv=0.76D-03 -V/T= 2.0067 KE= 1.295615198645D+03 PE=-8.294980784420D+03 EE= 3.071593464618D+03 Leave Link 502 at Wed Oct 23 20:05:31 2024, MaxMem= 104857600 cpu: 375.7 elap: 23.5 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.274215909 Total SCF energy : -1304.308672452 ------------------- Energy change : 0.034457 a.u., 21.622 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 20:05:31 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:05:31 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. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 14 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.6 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:05:31 2024.