Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385196/Gau-316670.inp" -scrdir="/scratch/webmo-1704971/385196/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 316671. 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 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------- C5H6O2 ethyl propiolate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O -1.36744 0.49016 0. C -1.50901 1.82421 0. C -2.90814 2.20328 0. C -4.04559 2.58006 0. H -5.05595 2.91277 0. O -0.60057 2.61785 0. C -0.05812 -1.51085 0. H 0.95686 -1.91423 0. H -0.57528 -1.88346 0.88567 H -0.57528 -1.88346 -0.88567 H 0.50592 0.39461 -0.88242 H 0.50592 0.39461 0.88242 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 -1.367444 0.490161 0.000000 3 6 0 -1.509010 1.824211 0.000000 4 6 0 -2.908135 2.203280 0.000000 5 6 0 -4.045595 2.580064 0.000000 6 1 0 -5.055951 2.912770 0.000000 7 8 0 -0.600571 2.617847 0.000000 8 6 0 -0.058119 -1.510845 0.000000 9 1 0 0.956860 -1.914230 0.000000 10 1 0 -0.575282 -1.883460 0.885669 11 1 0 -0.575282 -1.883460 -0.885669 12 1 0 0.505917 0.394606 -0.882415 13 1 0 0.505917 0.394606 0.882415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452639 0.000000 3 C 2.367458 1.341540 0.000000 4 C 3.648519 2.304019 1.449567 0.000000 5 C 4.798288 3.397085 2.646805 1.198241 0.000000 6 H 5.834970 4.412949 3.710223 2.261966 1.063726 7 O 2.685853 2.261668 1.206283 2.344508 3.445231 8 C 1.511962 2.391309 3.636988 4.681593 5.712749 9 H 2.140060 3.344172 4.478443 5.647307 6.724822 10 H 2.159347 2.654432 3.924676 4.788325 5.722808 11 H 2.159347 2.654432 3.924676 4.788325 5.722808 12 H 1.091019 2.072985 2.623425 3.963043 5.125538 13 H 1.091019 2.072985 2.623425 3.963043 5.125538 6 7 8 9 10 6 H 0.000000 7 O 4.465131 0.000000 8 C 6.674331 4.164175 0.000000 9 H 7.710631 4.792214 1.092200 0.000000 10 H 6.623038 4.587681 1.091196 1.769976 0.000000 11 H 6.623038 4.587681 1.091196 1.769976 1.771338 12 H 6.168807 2.635483 2.174290 2.512515 3.079724 13 H 6.168807 2.635483 2.174290 2.512515 2.521624 11 12 13 11 H 0.000000 12 H 2.521624 0.000000 13 H 3.079724 1.764830 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367444 1.028176 0.000000 2 8 0 -0.000000 0.538015 0.000000 3 6 0 0.141566 -0.796035 0.000000 4 6 0 1.540691 -1.175104 0.000000 5 6 0 2.678150 -1.551889 0.000000 6 1 0 3.688506 -1.884595 0.000000 7 8 0 -0.766874 -1.589671 0.000000 8 6 0 -1.309324 2.539021 0.000000 9 1 0 -2.324303 2.942407 0.000000 10 1 0 -0.792161 2.911636 0.885669 11 1 0 -0.792161 2.911636 -0.885669 12 1 0 -1.873361 0.633571 -0.882415 13 1 0 -1.873361 0.633571 0.882415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4847002 1.4836927 1.2258885 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4413769490 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.08D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 154 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. 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. SCF Done: E(RB3LYP) = -344.635739321 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0039 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18481 -19.12886 -10.33193 -10.24047 -10.20103 Alpha occ. eigenvalues -- -10.19833 -10.17796 -1.12597 -1.04004 -0.80756 Alpha occ. eigenvalues -- -0.77727 -0.68983 -0.61939 -0.57314 -0.53918 Alpha occ. eigenvalues -- -0.51097 -0.48995 -0.44531 -0.42575 -0.41160 Alpha occ. eigenvalues -- -0.38080 -0.37284 -0.32579 -0.32294 -0.31317 Alpha occ. eigenvalues -- -0.29385 Alpha virt. eigenvalues -- -0.05827 0.00205 0.00595 0.01410 0.02876 Alpha virt. eigenvalues -- 0.03494 0.03518 0.06028 0.06067 0.06803 Alpha virt. eigenvalues -- 0.07381 0.07906 0.08682 0.09448 0.11998 Alpha virt. eigenvalues -- 0.12544 0.13041 0.13432 0.14857 0.15464 Alpha virt. eigenvalues -- 0.16084 0.16305 0.17628 0.18782 0.19224 Alpha virt. eigenvalues -- 0.19903 0.21846 0.22757 0.22976 0.23797 Alpha virt. eigenvalues -- 0.25412 0.26260 0.27606 0.29008 0.30036 Alpha virt. eigenvalues -- 0.30903 0.33563 0.34338 0.35491 0.38252 Alpha virt. eigenvalues -- 0.38576 0.40368 0.45167 0.45833 0.47361 Alpha virt. eigenvalues -- 0.49940 0.51799 0.52196 0.54008 0.56124 Alpha virt. eigenvalues -- 0.56592 0.56838 0.58151 0.58765 0.60243 Alpha virt. eigenvalues -- 0.60942 0.63008 0.63509 0.67189 0.67914 Alpha virt. eigenvalues -- 0.68122 0.69095 0.70920 0.73140 0.74239 Alpha virt. eigenvalues -- 0.76971 0.78534 0.81251 0.82031 0.85640 Alpha virt. eigenvalues -- 0.86237 0.88819 0.90171 0.91485 0.94278 Alpha virt. eigenvalues -- 0.98674 0.98936 0.99771 1.04746 1.06898 Alpha virt. eigenvalues -- 1.07869 1.09588 1.12091 1.15087 1.15686 Alpha virt. eigenvalues -- 1.16886 1.19038 1.20040 1.21433 1.24289 Alpha virt. eigenvalues -- 1.27239 1.34256 1.35937 1.43013 1.43618 Alpha virt. eigenvalues -- 1.44420 1.50241 1.53950 1.57557 1.59390 Alpha virt. eigenvalues -- 1.60667 1.66596 1.70790 1.73765 1.75047 Alpha virt. eigenvalues -- 1.76997 1.78992 1.88923 1.97105 2.00194 Alpha virt. eigenvalues -- 2.05080 2.06807 2.10261 2.10684 2.12760 Alpha virt. eigenvalues -- 2.14990 2.19868 2.20612 2.27858 2.28829 Alpha virt. eigenvalues -- 2.31751 2.37069 2.37718 2.45033 2.47795 Alpha virt. eigenvalues -- 2.51561 2.54279 2.62086 2.65260 2.66272 Alpha virt. eigenvalues -- 2.68250 2.72035 2.74416 2.79598 2.87125 Alpha virt. eigenvalues -- 2.90432 2.93387 2.96215 2.98404 3.03049 Alpha virt. eigenvalues -- 3.16035 3.17517 3.17541 3.20266 3.21056 Alpha virt. eigenvalues -- 3.22874 3.24929 3.25698 3.29965 3.32454 Alpha virt. eigenvalues -- 3.35683 3.36796 3.38470 3.39453 3.40220 Alpha virt. eigenvalues -- 3.42800 3.49145 3.52608 3.55559 3.59068 Alpha virt. eigenvalues -- 3.60326 3.61138 3.62822 3.66141 3.74296 Alpha virt. eigenvalues -- 3.86931 3.89597 3.96381 4.05803 4.17866 Alpha virt. eigenvalues -- 4.19351 4.22117 4.22455 4.49146 4.79410 Alpha virt. eigenvalues -- 4.97588 5.05342 5.26626 5.39379 5.74084 Alpha virt. eigenvalues -- 6.07733 6.76598 6.87066 6.92193 6.99356 Alpha virt. eigenvalues -- 7.03471 7.10099 7.21216 7.25007 7.42139 Alpha virt. eigenvalues -- 7.49386 23.49342 23.91268 24.01269 24.18140 Alpha virt. eigenvalues -- 24.74170 49.99003 50.00489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18481 -19.12886 -10.33193 -10.24047 -10.20103 1 1 C 1S 0.00002 0.00001 -0.00004 0.56307 0.00007 2 2S -0.00010 -0.00004 0.00002 0.46309 0.00012 3 2PX -0.00011 -0.00001 -0.00005 0.00109 -0.00002 4 2PY 0.00008 0.00001 -0.00004 -0.00006 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00041 0.00032 -0.00058 0.02069 -0.00091 7 3PX 0.00127 0.00010 -0.00005 -0.00133 -0.00004 8 3PY -0.00070 -0.00021 0.00032 -0.00134 0.00024 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01211 0.00175 0.00107 -0.01643 0.00445 11 4PX 0.00504 0.00017 -0.00080 -0.00561 0.00159 12 4PY -0.00227 0.00066 0.00049 0.00037 -0.00228 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00596 0.00219 0.00094 -0.01741 0.00156 15 5PX -0.00115 0.00076 0.00109 -0.00125 -0.00333 16 5PY 0.00610 -0.00189 0.00021 -0.00222 0.01706 17 5PZ 0.00000 0.00000 0.00000 0.00000 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0.00060 0.00004 -0.00015 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00072 0.00085 0.02459 -0.00069 0.00164 61 3PX -0.00058 -0.00022 -0.00138 -0.00017 -0.00038 62 3PY 0.00121 -0.00005 -0.00254 -0.00081 0.00022 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.03010 0.00647 -0.01265 -0.00687 0.01110 65 4PX 0.01127 -0.00979 -0.01308 -0.00964 0.00762 66 4PY 0.00739 -0.00570 -0.00444 -0.00163 -0.00169 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01416 -0.00175 -0.02721 -0.01289 -0.07487 69 5PX -0.00821 0.00272 -0.01065 -0.00468 -0.04214 70 5PY 0.00306 0.00099 -0.00108 0.00022 0.02034 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00010 0.00020 -0.00124 0.00012 0.00001 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00006 0.00000 0.00013 0.00006 0.00009 76 6D-2 0.00011 -0.00010 0.00052 0.00016 -0.00004 77 7D 0 -0.00186 -0.00080 -0.00163 -0.00042 0.00041 78 7D+1 0.00000 0.00000 0.00000 0.00000 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4PX 0.00868 -0.00309 -0.01815 -0.00179 0.00675 120 4PY -0.00189 0.00069 0.00599 0.00009 -0.00199 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.01320 -0.00089 -0.02335 -0.01003 -0.06791 123 5PX 0.00309 0.00027 0.00401 0.00223 0.01351 124 5PY -0.00117 0.00082 -0.00167 -0.00148 -0.00257 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00001 0.00002 -0.00002 0.00004 -0.00074 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00001 -0.00008 0.00002 -0.00004 0.00104 130 6D-2 0.00007 -0.00004 -0.00000 -0.00001 -0.00077 131 7D 0 0.00007 0.00001 0.00138 0.00009 -0.00108 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 -0.00032 -0.00016 -0.00195 -0.00019 0.00125 135 7D-2 -0.00041 -0.00019 0.00141 0.00027 -0.00113 136 6 H 1S 0.00006 -0.00004 0.00012 0.00001 0.00028 137 2S -0.00096 0.00028 0.00562 0.00003 -0.00653 138 3S -0.00138 0.00082 0.00338 0.00062 0.00259 139 4PX 0.00015 0.00004 -0.00101 0.00006 0.00229 140 4PY 0.00004 0.00005 0.00035 -0.00002 -0.00073 141 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 7 O 1S -0.00005 0.55130 -0.00010 -0.00000 0.00000 143 2S -0.00004 0.46968 -0.00013 -0.00002 0.00004 144 2PX 0.00003 0.00092 0.00053 -0.00001 0.00005 145 2PY 0.00003 0.00086 0.00039 0.00004 -0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00002 0.01464 0.00146 0.00037 -0.00036 148 3PX -0.00009 0.00030 -0.00154 0.00005 -0.00030 149 3PY -0.00006 0.00034 -0.00105 -0.00014 -0.00005 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4S 0.00059 -0.01541 -0.01552 -0.00330 0.00006 152 4PX 0.00029 -0.00323 -0.00626 -0.00035 -0.00138 153 4PY -0.00110 -0.00298 -0.00589 -0.00147 0.00169 154 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 5S 0.00414 -0.00191 -0.00453 -0.00525 0.00255 156 5PX 0.00102 -0.00126 0.00156 -0.00074 0.00269 157 5PY 0.00108 -0.00129 0.00007 -0.00147 -0.00113 158 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 6D 0 -0.00005 -0.00018 -0.00013 -0.00000 0.00006 160 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 161 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 162 6D+2 -0.00008 0.00004 0.00003 -0.00002 0.00008 163 6D-2 0.00001 0.00026 0.00021 -0.00001 -0.00000 164 7D 0 0.00027 0.00048 0.00141 0.00009 -0.00024 165 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D+2 0.00048 -0.00009 -0.00042 0.00018 -0.00061 168 7D-2 -0.00007 -0.00044 -0.00239 -0.00002 -0.00006 169 8 C 1S 0.00001 0.00000 -0.00001 0.00117 -0.00004 170 2S -0.00003 -0.00001 0.00003 0.00089 -0.00002 171 2PX 0.00002 0.00002 0.00001 0.00002 -0.00003 172 2PY -0.00004 0.00000 -0.00009 -0.00038 -0.00008 173 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 3S 0.00044 0.00013 -0.00026 0.00091 -0.00017 175 3PX -0.00014 -0.00012 0.00004 -0.00036 0.00019 176 3PY 0.00010 -0.00007 0.00058 0.00038 0.00047 177 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4S -0.00235 -0.00087 -0.00033 0.00364 0.00038 179 4PX -0.00128 -0.00008 0.00162 -0.00096 0.00106 180 4PY 0.00128 0.00039 -0.00036 0.00056 -0.00074 181 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 5S -0.01094 0.00098 0.00160 0.01164 -0.02382 183 5PX 0.00047 -0.00021 0.00032 0.00005 0.00094 184 5PY 0.00240 -0.00009 -0.00098 -0.00273 0.00493 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 6D 0 0.00003 -0.00001 0.00000 0.00000 0.00002 187 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 188 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 189 6D+2 -0.00007 -0.00002 0.00006 -0.00003 0.00003 190 6D-2 -0.00000 0.00000 0.00004 0.00004 0.00004 191 7D 0 -0.00022 -0.00007 0.00040 -0.00009 0.00029 192 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 193 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 194 7D+2 0.00040 0.00006 -0.00008 0.00155 -0.00003 195 7D-2 -0.00007 0.00006 -0.00020 -0.00062 -0.00027 196 9 H 1S 0.00000 -0.00001 -0.00002 -0.00011 -0.00002 197 2S -0.00055 -0.00003 0.00052 -0.00214 0.00041 198 3S 0.00004 0.00005 0.00059 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199 4PX 0.00000 0.00000 0.00000 0.00124 200 4PY 0.00000 0.00000 0.00000 0.00000 0.00049 201 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 202 10 H 1S -0.00001 -0.00059 -0.00196 0.00002 -0.00000 203 2S -0.00057 -0.00428 -0.00726 0.00009 -0.00001 204 3S -0.00182 -0.00681 -0.00467 -0.00014 -0.00000 205 4PX 0.00006 0.00051 0.00012 0.00004 0.00000 206 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 207 4PZ -0.00001 -0.00012 -0.00015 0.00001 -0.00000 208 11 H 1S -0.00001 -0.00059 -0.00196 0.00002 -0.00000 209 2S -0.00057 -0.00428 -0.00726 0.00009 -0.00001 210 3S -0.00182 -0.00681 -0.00467 -0.00014 -0.00000 211 4PX 0.00006 0.00051 0.00012 0.00004 0.00000 212 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 213 4PZ -0.00001 -0.00012 -0.00015 0.00001 -0.00000 214 12 H 1S -0.00000 -0.00001 -0.00016 -0.00000 -0.00000 215 2S -0.00001 -0.00023 -0.00059 -0.00000 -0.00002 216 3S -0.00020 -0.00104 -0.00096 -0.00001 -0.00006 217 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 218 4PY -0.00000 -0.00001 -0.00004 -0.00000 0.00000 219 4PZ -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 220 13 H 1S -0.00000 -0.00001 -0.00016 -0.00000 -0.00000 221 2S -0.00001 -0.00023 -0.00059 -0.00000 -0.00002 222 3S -0.00020 -0.00104 -0.00096 -0.00001 -0.00006 223 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 224 4PY -0.00000 -0.00001 -0.00004 -0.00000 0.00000 225 4PZ -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 201 202 203 204 205 201 4PZ 0.00031 202 10 H 1S 0.00003 0.08305 203 2S 0.00033 0.08255 0.16540 204 3S 0.00014 0.01403 0.04332 0.02427 205 4PX 0.00002 0.00000 0.00000 0.00000 0.00057 206 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 207 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 11 H 1S 0.00003 -0.00001 -0.00062 -0.00201 0.00000 209 2S 0.00033 -0.00062 -0.00444 -0.00754 0.00000 210 3S 0.00014 -0.00201 -0.00754 -0.00592 0.00000 211 4PX 0.00002 0.00000 0.00000 0.00000 -0.00000 212 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 213 4PZ 0.00000 0.00005 0.00040 -0.00002 0.00000 214 12 H 1S -0.00000 0.00000 0.00000 0.00028 0.00000 215 2S -0.00000 0.00000 0.00010 0.00152 0.00000 216 3S -0.00002 0.00027 0.00158 0.00304 0.00001 217 4PX -0.00000 0.00000 0.00000 0.00001 -0.00000 218 4PY -0.00000 -0.00000 -0.00000 0.00001 -0.00000 219 4PZ 0.00000 0.00000 0.00000 0.00002 -0.00000 220 13 H 1S -0.00000 -0.00000 -0.00002 -0.00037 -0.00000 221 2S -0.00000 -0.00002 -0.00028 -0.00166 -0.00000 222 3S -0.00002 -0.00028 -0.00135 -0.00273 -0.00002 223 4PX -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 224 4PY -0.00000 -0.00000 -0.00002 -0.00008 -0.00000 225 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 4PY 0.00043 207 4PZ 0.00000 0.00102 208 11 H 1S -0.00000 0.00005 0.08305 209 2S -0.00000 0.00040 0.08255 0.16540 210 3S -0.00000 -0.00002 0.01403 0.04332 0.02427 211 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 212 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 213 4PZ -0.00000 0.00007 0.00000 0.00000 0.00000 214 12 H 1S -0.00000 0.00000 -0.00000 -0.00002 -0.00037 215 2S -0.00000 0.00000 -0.00002 -0.00028 -0.00166 216 3S 0.00001 0.00003 -0.00028 -0.00135 -0.00273 217 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00002 218 4PY 0.00000 -0.00000 -0.00000 -0.00002 -0.00008 219 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 220 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00028 221 2S -0.00002 -0.00000 0.00000 0.00010 0.00152 222 3S -0.00007 0.00000 0.00027 0.00158 0.00304 223 4PX -0.00000 0.00000 0.00000 0.00000 0.00001 224 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00001 225 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00002 211 212 213 214 215 211 4PX 0.00057 212 4PY -0.00000 0.00043 213 4PZ 0.00000 0.00000 0.00102 214 12 H 1S -0.00000 -0.00000 -0.00000 0.08395 215 2S -0.00000 -0.00002 -0.00000 0.08300 0.16566 216 3S -0.00002 -0.00007 0.00000 0.01401 0.04301 217 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 218 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 219 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 220 13 H 1S 0.00000 -0.00000 0.00000 -0.00001 -0.00075 221 2S 0.00000 -0.00000 0.00000 -0.00075 -0.00555 222 3S 0.00001 0.00001 0.00003 -0.00264 -0.01038 223 4PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 224 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 225 4PZ -0.00000 -0.00000 -0.00000 0.00005 0.00037 216 217 218 219 220 216 3S 0.02885 217 4PX 0.00000 0.00053 218 4PY 0.00000 -0.00000 0.00048 219 4PZ 0.00000 0.00000 0.00000 0.00102 220 13 H 1S -0.00264 -0.00000 0.00000 0.00005 0.08395 221 2S -0.01038 -0.00000 0.00000 0.00037 0.08300 222 3S -0.01018 -0.00000 0.00000 -0.00010 0.01401 223 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 224 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 225 4PZ -0.00010 -0.00000 -0.00000 0.00007 0.00000 221 222 223 224 225 221 2S 0.16566 222 3S 0.04301 0.02885 223 4PX 0.00000 0.00000 0.00053 224 4PY 0.00000 0.00000 -0.00000 0.00048 225 4PZ 0.00000 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 C 1S 1.10340 2 2S 0.88524 3 2PX 0.16723 4 2PY 0.22291 5 2PZ 0.24123 6 3S 0.76289 7 3PX 0.39151 8 3PY 0.51592 9 3PZ 0.52434 10 4S 0.37281 11 4PX 0.12652 12 4PY 0.24281 13 4PZ 0.29033 14 5S -0.04925 15 5PX 0.02188 16 5PY -0.05299 17 5PZ 0.00686 18 6D 0 0.00369 19 6D+1 0.00442 20 6D-1 0.00258 21 6D+2 0.00548 22 6D-2 0.00425 23 7D 0 0.00878 24 7D+1 0.02657 25 7D-1 0.02303 26 7D+2 0.02224 27 7D-2 0.03361 28 2 O 1S 1.08393 29 2S 0.90890 30 2PX 0.31096 31 2PY 0.29881 32 2PZ 0.36241 33 3S 1.00108 34 3PX 0.66817 35 3PY 0.64982 36 3PZ 0.74293 37 4S 0.89672 38 4PX 0.45621 39 4PY 0.39126 40 4PZ 0.58635 41 5S 0.02011 42 5PX -0.01268 43 5PY -0.02032 44 5PZ 0.00929 45 6D 0 0.00037 46 6D+1 0.00015 47 6D-1 0.00028 48 6D+2 0.00127 49 6D-2 0.00031 50 7D 0 0.00407 51 7D+1 0.00423 52 7D-1 0.00665 53 7D+2 0.01507 54 7D-2 0.00644 55 3 C 1S 1.10365 56 2S 0.88450 57 2PX 0.24064 58 2PY 0.21928 59 2PZ 0.16472 60 3S 0.78270 61 3PX 0.49999 62 3PY 0.44393 63 3PZ 0.39246 64 4S 0.11955 65 4PX 0.00325 66 4PY -0.06612 67 4PZ 0.22078 68 5S 0.17316 69 5PX 0.16669 70 5PY 0.04467 71 5PZ 0.05022 72 6D 0 0.00362 73 6D+1 0.00405 74 6D-1 0.00758 75 6D+2 0.02158 76 6D-2 0.01276 77 7D 0 0.00071 78 7D+1 0.04070 79 7D-1 0.04836 80 7D+2 0.13359 81 7D-2 0.08916 82 4 C 1S 1.10330 83 2S 0.88483 84 2PX 0.26535 85 2PY 0.20067 86 2PZ 0.19483 87 3S 0.78541 88 3PX 0.51783 89 3PY 0.45318 90 3PZ 0.45970 91 4S 0.32156 92 4PX 0.13964 93 4PY 0.30708 94 4PZ 0.29494 95 5S -0.52661 96 5PX -0.01691 97 5PY -0.02260 98 5PZ -0.01573 99 6D 0 0.00163 100 6D+1 0.00268 101 6D-1 0.00031 102 6D+2 0.00451 103 6D-2 0.00384 104 7D 0 -0.00201 105 7D+1 0.02593 106 7D-1 0.00207 107 7D+2 0.01344 108 7D-2 0.01792 109 5 C 1S 1.10343 110 2S 0.88444 111 2PX 0.27204 112 2PY 0.20421 113 2PZ 0.17829 114 3S 0.79991 115 3PX 0.50047 116 3PY 0.44197 117 3PZ 0.41023 118 4S 0.50797 119 4PX 0.13447 120 4PY 0.32765 121 4PZ 0.32131 122 5S 0.17305 123 5PX 0.04301 124 5PY 0.03744 125 5PZ 0.02652 126 6D 0 0.00145 127 6D+1 0.00280 128 6D-1 0.00031 129 6D+2 0.00397 130 6D-2 0.00354 131 7D 0 0.00162 132 7D+1 0.00915 133 7D-1 0.00103 134 7D+2 0.00417 135 7D-2 0.00272 136 6 H 1S 0.26776 137 2S 0.48272 138 3S 0.06253 139 4PX 0.01822 140 4PY 0.00761 141 4PZ 0.00613 142 7 O 1S 1.08394 143 2S 0.90900 144 2PX 0.33858 145 2PY 0.34856 146 2PZ 0.28350 147 3S 1.01524 148 3PX 0.69497 149 3PY 0.71157 150 3PZ 0.59925 151 4S 0.90462 152 4PX 0.44539 153 4PY 0.47765 154 4PZ 0.48995 155 5S 0.04090 156 5PX -0.00672 157 5PY 0.02557 158 5PZ 0.01181 159 6D 0 0.00052 160 6D+1 0.00043 161 6D-1 0.00034 162 6D+2 0.00062 163 6D-2 0.00163 164 7D 0 0.00181 165 7D+1 0.00738 166 7D-1 0.00579 167 7D+2 0.00767 168 7D-2 0.00582 169 8 C 1S 1.10312 170 2S 0.88550 171 2PX 0.22480 172 2PY 0.21133 173 2PZ 0.22666 174 3S 0.74484 175 3PX 0.49487 176 3PY 0.49111 177 3PZ 0.49699 178 4S 0.45061 179 4PX 0.31808 180 4PY 0.24388 181 4PZ 0.32007 182 5S 0.19284 183 5PX 0.01325 184 5PY -0.00320 185 5PZ 0.01646 186 6D 0 0.00268 187 6D+1 0.00238 188 6D-1 0.00205 189 6D+2 0.00343 190 6D-2 0.00171 191 7D 0 0.00348 192 7D+1 0.00256 193 7D-1 0.01631 194 7D+2 0.00933 195 7D-2 0.00385 196 9 H 1S 0.27845 197 2S 0.49311 198 3S 0.07500 199 4PX 0.01335 200 4PY 0.00635 201 4PZ 0.00506 202 10 H 1S 0.27929 203 2S 0.49433 204 3S 0.07382 205 4PX 0.00732 206 4PY 0.00577 207 4PZ 0.01149 208 11 H 1S 0.27929 209 2S 0.49433 210 3S 0.07382 211 4PX 0.00732 212 4PY 0.00577 213 4PZ 0.01149 214 12 H 1S 0.28229 215 2S 0.49371 216 3S 0.06690 217 4PX 0.00600 218 4PY 0.00615 219 4PZ 0.01177 220 13 H 1S 0.28229 221 2S 0.49371 222 3S 0.06690 223 4PX 0.00600 224 4PY 0.00615 225 4PZ 0.01177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166001 0.108644 -0.047994 -0.166533 0.059175 0.000422 2 O 0.108644 8.293383 0.215667 -0.065311 -0.005972 0.000041 3 C -0.047994 0.215667 5.134739 -0.363825 0.472105 0.016110 4 C -0.166533 -0.065311 -0.363825 6.152893 -0.073549 -0.077958 5 C 0.059175 -0.005972 0.472105 -0.073549 5.501631 0.447947 6 H 0.000422 0.000041 0.016110 -0.077958 0.447947 0.458538 7 O -0.042903 -0.060942 0.364203 -0.005060 0.001983 -0.000174 8 C 0.078140 -0.026974 0.024484 -0.012083 0.000085 0.000050 9 H -0.045711 0.010493 0.003910 0.001166 -0.000097 0.000000 10 H -0.031809 -0.002427 -0.001941 0.001372 -0.000394 -0.000000 11 H -0.031809 -0.002427 -0.001941 0.001372 -0.000394 -0.000000 12 H 0.431326 -0.035697 -0.004669 0.012154 -0.002669 -0.000001 13 H 0.431326 -0.035697 -0.004669 0.012154 -0.002669 -0.000001 7 8 9 10 11 12 1 C -0.042903 0.078140 -0.045711 -0.031809 -0.031809 0.431326 2 O -0.060942 -0.026974 0.010493 -0.002427 -0.002427 -0.035697 3 C 0.364203 0.024484 0.003910 -0.001941 -0.001941 -0.004669 4 C -0.005060 -0.012083 0.001166 0.001372 0.001372 0.012154 5 C 0.001983 0.000085 -0.000097 -0.000394 -0.000394 -0.002669 6 H -0.000174 0.000050 0.000000 -0.000000 -0.000000 -0.000001 7 O 8.131999 0.017520 0.000407 -0.000255 -0.000255 -0.000361 8 C 0.017520 5.265109 0.408676 0.409810 0.409810 -0.047816 9 H 0.000407 0.408676 0.553294 -0.027037 -0.027037 -0.003374 10 H -0.000255 0.409810 -0.027037 0.554550 -0.029778 0.006887 11 H -0.000255 0.409810 -0.027037 -0.029778 0.554550 -0.006945 12 H -0.000361 -0.047816 -0.003374 0.006887 -0.006945 0.560556 13 H -0.000361 -0.047816 -0.003374 -0.006945 0.006887 -0.042571 13 1 C 0.431326 2 O -0.035697 3 C -0.004669 4 C 0.012154 5 C -0.002669 6 H -0.000001 7 O -0.000361 8 C -0.047816 9 H -0.003374 10 H -0.006945 11 H 0.006887 12 H -0.042571 13 H 0.560556 Mulliken charges: 1 1 C 0.091724 2 O -0.392780 3 C 0.193821 4 C 0.583206 5 C -0.397183 6 H 0.155025 7 O -0.405801 8 C -0.478995 9 H 0.128685 10 H 0.127969 11 H 0.127969 12 H 0.133180 13 H 0.133180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358083 2 O -0.392780 3 C 0.193821 4 C 0.583206 5 C -0.242158 7 O -0.405801 8 C -0.094371 Electronic spatial extent (au): = 937.1962 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6866 Y= 2.0391 Z= 0.0000 Tot= 2.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9572 YY= -43.1074 ZZ= -40.9734 XY= -8.3974 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0555 YY= -4.0947 ZZ= -1.9607 XY= -8.3974 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.9798 YYY= 13.4462 ZZZ= 0.0000 XYY= 5.1675 XXY= -12.4860 XXZ= -0.0000 XZZ= -5.2693 YZZ= 1.7335 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.2718 YYYY= -660.4493 ZZZZ= -55.7478 XXXY= 103.8500 XXXZ= -0.0000 YYYX= 172.5951 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -169.3871 XXZZ= -112.7264 YYZZ= -116.9662 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 68.4011 N-N= 2.724413769490D+02 E-N=-1.350541903372D+03 KE= 3.433062831731D+02 Symmetry A' KE= 3.285211875397D+02 Symmetry A" KE= 1.478509563341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.184813 29.126820 2 O -19.128861 29.127090 3 O -10.331933 15.957100 4 O -10.240472 15.959160 5 O -10.201027 15.939849 6 O -10.198330 15.954309 7 O -10.177959 15.954581 8 O -1.125970 2.519015 9 O -1.040037 2.846184 10 O -0.807564 1.692536 11 O -0.777269 1.728817 12 O -0.689832 1.711499 13 O -0.619388 1.599087 14 O -0.573136 1.717797 15 O -0.539178 1.427732 16 O -0.510970 1.279991 17 O -0.489949 2.377197 18 O -0.445310 1.344435 19 O -0.425752 1.802911 20 O -0.411600 1.243719 21 O -0.380797 1.286490 22 O -0.372843 1.869714 23 O -0.325790 1.638788 24 O -0.322942 2.169379 25 O -0.313167 1.312253 26 O -0.293851 2.066687 27 V -0.058268 1.747072 28 V 0.002054 0.402278 29 V 0.005952 1.117312 30 V 0.014095 0.282558 31 V 0.028761 0.343248 32 V 0.034943 0.317356 33 V 0.035181 0.268410 34 V 0.060284 0.330615 35 V 0.060674 0.530984 36 V 0.068026 0.423197 37 V 0.073809 0.455589 38 V 0.079061 0.455432 39 V 0.086823 0.515980 40 V 0.094484 0.714975 41 V 0.119984 0.468317 42 V 0.125443 0.700891 43 V 0.130413 0.733373 44 V 0.134317 0.758289 45 V 0.148571 0.828712 46 V 0.154643 0.879839 47 V 0.160844 0.500886 48 V 0.163051 0.961859 49 V 0.176275 0.551196 50 V 0.187823 0.668880 51 V 0.192245 0.739530 52 V 0.199032 1.155245 53 V 0.218455 0.931340 54 V 0.227566 1.092616 55 V 0.229763 0.944911 56 V 0.237974 0.849155 57 V 0.254123 0.686591 58 V 0.262603 1.010787 59 V 0.276061 0.826100 60 V 0.290078 1.071417 61 V 0.300361 0.762975 62 V 0.309033 0.860511 63 V 0.335626 1.513282 64 V 0.343382 0.894774 65 V 0.354913 1.231646 66 V 0.382515 1.417671 67 V 0.385760 0.850446 68 V 0.403679 1.216417 69 V 0.451666 1.171558 70 V 0.458331 1.710335 71 V 0.473611 0.965026 72 V 0.499397 1.566367 73 V 0.517990 1.648162 74 V 0.521964 1.357804 75 V 0.540076 1.311022 76 V 0.561239 1.848583 77 V 0.565917 1.582320 78 V 0.568379 1.354443 79 V 0.581512 1.469427 80 V 0.587647 1.619417 81 V 0.602426 1.493729 82 V 0.609416 1.313114 83 V 0.630082 1.662364 84 V 0.635092 1.519192 85 V 0.671891 1.812549 86 V 0.679137 1.448890 87 V 0.681224 1.662055 88 V 0.690949 1.630569 89 V 0.709197 1.568610 90 V 0.731400 1.648464 91 V 0.742387 1.381792 92 V 0.769709 2.231732 93 V 0.785342 2.028307 94 V 0.812506 1.891485 95 V 0.820310 1.594619 96 V 0.856403 1.654592 97 V 0.862371 1.937824 98 V 0.888189 1.956815 99 V 0.901714 1.465426 100 V 0.914850 1.880175 101 V 0.942777 1.827154 102 V 0.986740 1.597969 103 V 0.989357 1.791435 104 V 0.997712 1.787691 105 V 1.047464 2.156644 106 V 1.068977 2.098561 107 V 1.078686 2.040851 108 V 1.095883 2.019982 109 V 1.120907 1.925812 110 V 1.150869 2.299694 111 V 1.156858 2.404976 112 V 1.168858 2.588465 113 V 1.190384 2.112190 114 V 1.200395 1.952500 115 V 1.214335 2.167625 116 V 1.242892 2.299136 117 V 1.272393 2.480989 118 V 1.342558 2.511528 119 V 1.359366 2.300945 120 V 1.430133 2.769873 121 V 1.436180 2.903058 122 V 1.444202 2.096220 123 V 1.502407 3.212247 124 V 1.539505 2.390162 125 V 1.575565 3.353958 126 V 1.593901 3.248676 127 V 1.606666 2.572010 128 V 1.665957 3.149584 129 V 1.707901 2.415663 130 V 1.737652 2.954293 131 V 1.750465 2.697009 132 V 1.769971 3.763877 133 V 1.789918 2.733765 134 V 1.889226 2.825625 135 V 1.971054 3.106830 136 V 2.001943 3.290056 137 V 2.050798 3.322082 138 V 2.068065 2.968891 139 V 2.102610 3.434619 140 V 2.106841 3.042531 141 V 2.127597 3.752723 142 V 2.149901 3.641645 143 V 2.198682 3.900263 144 V 2.206122 4.042059 145 V 2.278582 4.085519 146 V 2.288290 4.178232 147 V 2.317508 3.905684 148 V 2.370694 4.356040 149 V 2.377177 3.255418 150 V 2.450330 3.564650 151 V 2.477954 3.261689 152 V 2.515607 3.916539 153 V 2.542794 4.142878 154 V 2.620862 4.401741 155 V 2.652595 4.062782 156 V 2.662723 3.991013 157 V 2.682500 4.375724 158 V 2.720355 5.160073 159 V 2.744157 5.106075 160 V 2.795978 4.543308 161 V 2.871255 5.024779 162 V 2.904320 6.319252 163 V 2.933868 5.027398 164 V 2.962149 5.243034 165 V 2.984042 5.465581 166 V 3.030492 6.051317 167 V 3.160348 5.882599 168 V 3.175168 4.918148 169 V 3.175406 5.009655 170 V 3.202656 5.359492 171 V 3.210563 4.945235 172 V 3.228737 5.923181 173 V 3.249292 5.780350 174 V 3.256981 6.108379 175 V 3.299645 5.858295 176 V 3.324543 5.167352 177 V 3.356832 5.584996 178 V 3.367964 5.516873 179 V 3.384699 5.312187 180 V 3.394526 5.242101 181 V 3.402197 5.130237 182 V 3.427996 5.118360 183 V 3.491448 5.940992 184 V 3.526082 5.784290 185 V 3.555592 6.094781 186 V 3.590682 6.631519 187 V 3.603255 5.400396 188 V 3.611376 6.144470 189 V 3.628219 6.685090 190 V 3.661414 6.294787 191 V 3.742955 6.222254 192 V 3.869307 5.734918 193 V 3.895966 5.919849 194 V 3.963813 6.444810 195 V 4.058034 6.459994 196 V 4.178661 7.333144 197 V 4.193508 6.221409 198 V 4.221168 6.334474 199 V 4.224547 6.436535 200 V 4.491464 7.174995 201 V 4.794097 7.443867 202 V 4.975883 11.768479 203 V 5.053417 11.815977 204 V 5.266264 11.881643 205 V 5.393787 11.809247 206 V 5.740840 12.192442 207 V 6.077334 12.262139 208 V 6.765984 10.192447 209 V 6.870662 10.324879 210 V 6.921930 10.375204 211 V 6.993556 10.433610 212 V 7.034707 10.494180 213 V 7.100994 10.525329 214 V 7.212156 10.664833 215 V 7.250070 10.703119 216 V 7.421388 10.891335 217 V 7.493858 11.012142 218 V 23.493417 60.137542 219 V 23.912677 60.318955 220 V 24.012688 60.417363 221 V 24.181401 60.530978 222 V 24.741700 60.795191 223 V 49.990030 123.694226 224 V 50.004889 123.679150 Total kinetic energy from orbitals= 3.433062831731D+02 ******************************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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C5H6O2 ethyl propiolate Storage needed: 152895 in NPA, 203371 in NBO (********** available) GSVD: LWork= 14721 too small for GESVD, short by 55899 words or 55899 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.11558 2 C 1 S Val( 2S) 1.02843 -0.27108 3 C 1 S Ryd( 3S) 0.00406 0.93147 4 C 1 S Ryd( 4S) 0.00017 1.45644 5 C 1 S Ryd( 5S) 0.00000 22.66578 6 C 1 px Val( 2p) 0.75627 -0.08922 7 C 1 px Ryd( 4p) 0.00187 0.58910 8 C 1 px Ryd( 3p) 0.00030 0.49433 9 C 1 px Ryd( 5p) 0.00013 2.80489 10 C 1 py Val( 2p) 1.03666 -0.11286 11 C 1 py Ryd( 4p) 0.00288 0.87535 12 C 1 py Ryd( 3p) 0.00047 0.46991 13 C 1 py Ryd( 5p) 0.00023 2.73182 14 C 1 pz Val( 2p) 1.19514 -0.11556 15 C 1 pz Ryd( 4p) 0.00162 0.66850 16 C 1 pz Ryd( 3p) 0.00030 0.45715 17 C 1 pz Ryd( 5p) 0.00012 2.81565 18 C 1 dxy Ryd( 3d) 0.00156 1.74562 19 C 1 dxy Ryd( 4d) 0.00018 3.00037 20 C 1 dxz Ryd( 3d) 0.00124 1.72797 21 C 1 dxz Ryd( 4d) 0.00008 2.84792 22 C 1 dyz Ryd( 3d) 0.00098 1.65367 23 C 1 dyz Ryd( 4d) 0.00019 2.75148 24 C 1 dx2y2 Ryd( 3d) 0.00150 1.98064 25 C 1 dx2y2 Ryd( 4d) 0.00022 3.19839 26 C 1 dz2 Ryd( 3d) 0.00174 1.85689 27 C 1 dz2 Ryd( 4d) 0.00010 3.04650 28 O 2 S Cor( 1S) 1.99972 -18.98293 29 O 2 S Val( 2S) 1.63003 -0.90596 30 O 2 S Ryd( 4S) 0.00328 1.36697 31 O 2 S Ryd( 3S) 0.00013 1.07555 32 O 2 S Ryd( 5S) 0.00000 49.49736 33 O 2 px Val( 2p) 1.59052 -0.34546 34 O 2 px Ryd( 3p) 0.00160 0.83112 35 O 2 px Ryd( 4p) 0.00074 0.93540 36 O 2 px Ryd( 5p) 0.00002 4.92629 37 O 2 py Val( 2p) 1.52445 -0.35150 38 O 2 py Ryd( 3p) 0.00323 0.92193 39 O 2 py Ryd( 4p) 0.00075 0.96934 40 O 2 py Ryd( 5p) 0.00015 5.13180 41 O 2 pz Val( 2p) 1.77951 -0.34095 42 O 2 pz Ryd( 3p) 0.00248 0.56415 43 O 2 pz Ryd( 4p) 0.00033 0.77800 44 O 2 pz Ryd( 5p) 0.00001 4.89815 45 O 2 dxy Ryd( 3d) 0.00113 2.40642 46 O 2 dxy Ryd( 4d) 0.00005 7.20094 47 O 2 dxz Ryd( 3d) 0.00052 2.04226 48 O 2 dxz Ryd( 4d) 0.00001 6.83224 49 O 2 dyz Ryd( 3d) 0.00155 1.97303 50 O 2 dyz Ryd( 4d) 0.00005 6.79090 51 O 2 dx2y2 Ryd( 3d) 0.00144 2.70040 52 O 2 dx2y2 Ryd( 4d) 0.00008 7.36476 53 O 2 dz2 Ryd( 3d) 0.00067 2.35471 54 O 2 dz2 Ryd( 4d) 0.00001 6.93744 55 C 3 S Cor( 1S) 1.99922 -10.21366 56 C 3 S Val( 2S) 0.75039 -0.13309 57 C 3 S Ryd( 3S) 0.00315 1.28721 58 C 3 S Ryd( 4S) 0.00013 2.84177 59 C 3 S Ryd( 5S) 0.00004 20.01458 60 C 3 px Val( 2p) 0.92935 -0.07309 61 C 3 px Ryd( 4p) 0.00928 1.51140 62 C 3 px Ryd( 3p) 0.00025 0.82742 63 C 3 px Ryd( 5p) 0.00017 1.57412 64 C 3 py Val( 2p) 0.74315 -0.03077 65 C 3 py Ryd( 4p) 0.01114 1.28224 66 C 3 py Ryd( 3p) 0.00011 0.94363 67 C 3 py Ryd( 5p) 0.00026 1.73804 68 C 3 pz Val( 2p) 0.79250 -0.14815 69 C 3 pz Ryd( 3p) 0.00085 0.87959 70 C 3 pz Ryd( 4p) 0.00058 0.89838 71 C 3 pz Ryd( 5p) 0.00015 1.77243 72 C 3 dxy Ryd( 3d) 0.00174 3.22755 73 C 3 dxy Ryd( 4d) 0.00018 3.39618 74 C 3 dxz Ryd( 3d) 0.00108 2.36237 75 C 3 dxz Ryd( 4d) 0.00006 2.53657 76 C 3 dyz Ryd( 3d) 0.00261 2.39381 77 C 3 dyz Ryd( 4d) 0.00025 2.40158 78 C 3 dx2y2 Ryd( 3d) 0.00359 3.13837 79 C 3 dx2y2 Ryd( 4d) 0.00016 3.22874 80 C 3 dz2 Ryd( 3d) 0.00042 2.51484 81 C 3 dz2 Ryd( 4d) 0.00013 2.95452 82 C 4 S Cor( 1S) 1.99855 -10.05735 83 C 4 S Val( 2S) 0.92086 -0.11546 84 C 4 S Ryd( 3S) 0.00458 0.93365 85 C 4 S Ryd( 4S) 0.00005 1.52450 86 C 4 S Ryd( 5S) 0.00001 21.77326 87 C 4 px Val( 2p) 1.11789 -0.03108 88 C 4 px Ryd( 4p) 0.00294 1.43258 89 C 4 px Ryd( 3p) 0.00029 1.26191 90 C 4 px Ryd( 5p) 0.00025 2.64414 91 C 4 py Val( 2p) 1.01851 -0.09696 92 C 4 py Ryd( 3p) 0.00354 0.80023 93 C 4 py Ryd( 4p) 0.00017 0.90416 94 C 4 py Ryd( 5p) 0.00004 2.35304 95 C 4 pz Val( 2p) 1.03412 -0.11136 96 C 4 pz Ryd( 3p) 0.00020 0.64363 97 C 4 pz Ryd( 4p) 0.00007 0.86808 98 C 4 pz Ryd( 5p) 0.00002 2.13292 99 C 4 dxy Ryd( 3d) 0.00076 2.88460 100 C 4 dxy Ryd( 4d) 0.00013 2.91797 101 C 4 dxz Ryd( 4d) 0.00056 2.49762 102 C 4 dxz Ryd( 3d) 0.00006 2.49455 103 C 4 dyz Ryd( 4d) 0.00009 2.52783 104 C 4 dyz Ryd( 3d) 0.00021 1.66481 105 C 4 dx2y2 Ryd( 4d) 0.00067 3.12099 106 C 4 dx2y2 Ryd( 3d) 0.00012 2.91707 107 C 4 dz2 Ryd( 4d) 0.00014 2.77552 108 C 4 dz2 Ryd( 3d) 0.00010 2.14254 109 C 5 S Cor( 1S) 1.99858 -10.05252 110 C 5 S Val( 2S) 1.00953 -0.17755 111 C 5 S Ryd( 4S) 0.00341 0.96058 112 C 5 S Ryd( 3S) 0.00002 0.50294 113 C 5 S Ryd( 5S) 0.00001 22.47852 114 C 5 px Val( 2p) 1.18859 -0.00779 115 C 5 px Ryd( 4p) 0.00067 1.62939 116 C 5 px Ryd( 3p) 0.00026 0.45343 117 C 5 px Ryd( 5p) 0.00023 2.54408 118 C 5 py Val( 2p) 1.01831 -0.10335 119 C 5 py Ryd( 4p) 0.00012 0.97109 120 C 5 py Ryd( 3p) 0.00010 0.38865 121 C 5 py Ryd( 5p) 0.00005 2.25232 122 C 5 pz Val( 2p) 0.91638 -0.11346 123 C 5 pz Ryd( 4p) 0.00012 0.88755 124 C 5 pz Ryd( 3p) 0.00006 0.39631 125 C 5 pz Ryd( 5p) 0.00001 2.18876 126 C 5 dxy Ryd( 4d) 0.00066 3.01769 127 C 5 dxy Ryd( 3d) 0.00009 2.28189 128 C 5 dxz Ryd( 4d) 0.00062 2.71861 129 C 5 dxz Ryd( 3d) 0.00002 1.99537 130 C 5 dyz Ryd( 4d) 0.00007 2.67874 131 C 5 dyz Ryd( 3d) 0.00001 1.39851 132 C 5 dx2y2 Ryd( 4d) 0.00065 3.26855 133 C 5 dx2y2 Ryd( 3d) 0.00010 2.36550 134 C 5 dz2 Ryd( 4d) 0.00017 2.96780 135 C 5 dz2 Ryd( 3d) 0.00003 1.71081 136 H 6 S Val( 1S) 0.76762 0.02916 137 H 6 S Ryd( 3S) 0.00074 1.61749 138 H 6 S Ryd( 2S) 0.00028 0.82981 139 H 6 px Ryd( 2p) 0.00054 2.75659 140 H 6 py Ryd( 2p) 0.00019 1.83589 141 H 6 pz Ryd( 2p) 0.00013 1.70836 142 O 7 S Cor( 1S) 1.99975 -18.86153 143 O 7 S Val( 2S) 1.70276 -0.90427 144 O 7 S Ryd( 4S) 0.00069 1.82003 145 O 7 S Ryd( 3S) 0.00013 1.16353 146 O 7 S Ryd( 5S) 0.00000 49.58945 147 O 7 px Val( 2p) 1.67152 -0.29690 148 O 7 px Ryd( 3p) 0.00118 0.68806 149 O 7 px Ryd( 4p) 0.00012 1.73727 150 O 7 px Ryd( 5p) 0.00007 4.75321 151 O 7 py Val( 2p) 1.71981 -0.29367 152 O 7 py Ryd( 3p) 0.00137 0.71794 153 O 7 py Ryd( 4p) 0.00012 1.65380 154 O 7 py Ryd( 5p) 0.00007 4.73407 155 O 7 pz Val( 2p) 1.44334 -0.26674 156 O 7 pz Ryd( 3p) 0.00146 0.58068 157 O 7 pz Ryd( 4p) 0.00007 1.39113 158 O 7 pz Ryd( 5p) 0.00002 4.43701 159 O 7 dxy Ryd( 3d) 0.00681 2.02362 160 O 7 dxy Ryd( 4d) 0.00004 6.98644 161 O 7 dxz Ryd( 3d) 0.00346 1.52270 162 O 7 dxz Ryd( 4d) 0.00004 6.80291 163 O 7 dyz Ryd( 3d) 0.00273 1.52003 164 O 7 dyz Ryd( 4d) 0.00003 6.78985 165 O 7 dx2y2 Ryd( 3d) 0.00679 1.81243 166 O 7 dx2y2 Ryd( 4d) 0.00011 6.97447 167 O 7 dz2 Ryd( 3d) 0.00228 1.71420 168 O 7 dz2 Ryd( 4d) 0.00001 6.85897 169 C 8 S Cor( 1S) 1.99936 -10.03748 170 C 8 S Val( 2S) 1.09564 -0.27361 171 C 8 S Ryd( 3S) 0.00105 0.79770 172 C 8 S Ryd( 4S) 0.00021 0.80292 173 C 8 S Ryd( 5S) 0.00000 23.18870 174 C 8 px Val( 2p) 1.20877 -0.10802 175 C 8 px Ryd( 4p) 0.00187 0.60693 176 C 8 px Ryd( 3p) 0.00009 0.30091 177 C 8 px Ryd( 5p) 0.00001 3.11016 178 C 8 py Val( 2p) 1.06135 -0.10829 179 C 8 py Ryd( 4p) 0.00111 0.57887 180 C 8 py Ryd( 3p) 0.00025 0.30114 181 C 8 py Ryd( 5p) 0.00014 3.00565 182 C 8 pz Val( 2p) 1.21476 -0.10829 183 C 8 pz Ryd( 4p) 0.00083 0.54989 184 C 8 pz Ryd( 3p) 0.00007 0.25650 185 C 8 pz Ryd( 5p) 0.00002 3.09422 186 C 8 dxy Ryd( 3d) 0.00033 1.70916 187 C 8 dxy Ryd( 4d) 0.00007 2.75538 188 C 8 dxz Ryd( 3d) 0.00123 1.77938 189 C 8 dxz Ryd( 4d) 0.00001 2.84531 190 C 8 dyz Ryd( 3d) 0.00044 1.69620 191 C 8 dyz Ryd( 4d) 0.00008 2.72391 192 C 8 dx2y2 Ryd( 3d) 0.00150 1.98293 193 C 8 dx2y2 Ryd( 4d) 0.00004 2.98911 194 C 8 dz2 Ryd( 3d) 0.00137 1.84382 195 C 8 dz2 Ryd( 4d) 0.00003 2.89367 196 H 9 S Val( 1S) 0.79020 0.01612 197 H 9 S Ryd( 2S) 0.00049 0.68921 198 H 9 S Ryd( 3S) 0.00010 2.04793 199 H 9 px Ryd( 2p) 0.00022 2.68691 200 H 9 py Ryd( 2p) 0.00017 2.16158 201 H 9 pz Ryd( 2p) 0.00010 1.92527 202 H 10 S Val( 1S) 0.79187 0.02390 203 H 10 S Ryd( 2S) 0.00092 0.90407 204 H 10 S Ryd( 3S) 0.00016 1.85082 205 H 10 px Ryd( 2p) 0.00014 2.13065 206 H 10 py Ryd( 2p) 0.00015 2.16889 207 H 10 pz Ryd( 2p) 0.00020 2.50175 208 H 11 S Val( 1S) 0.79187 0.02390 209 H 11 S Ryd( 2S) 0.00092 0.90407 210 H 11 S Ryd( 3S) 0.00016 1.85082 211 H 11 px Ryd( 2p) 0.00014 2.13065 212 H 11 py Ryd( 2p) 0.00015 2.16889 213 H 11 pz Ryd( 2p) 0.00020 2.50175 214 H 12 S Val( 1S) 0.81013 0.00954 215 H 12 S Ryd( 2S) 0.00120 0.66674 216 H 12 S Ryd( 3S) 0.00018 2.17259 217 H 12 px Ryd( 2p) 0.00011 2.28183 218 H 12 py Ryd( 2p) 0.00020 2.23430 219 H 12 pz Ryd( 2p) 0.00023 2.54267 220 H 13 S Val( 1S) 0.81013 0.00954 221 H 13 S Ryd( 2S) 0.00120 0.66674 222 H 13 S Ryd( 3S) 0.00018 2.17259 223 H 13 px Ryd( 2p) 0.00011 2.28183 224 H 13 py Ryd( 2p) 0.00020 2.23430 225 H 13 pz Ryd( 2p) 0.00023 2.54267 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom H 6 Population inversion found on atom O 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.03566 1.99921 4.01650 0.01995 6.03566 O 2 -0.54246 1.99972 6.52452 0.01823 8.54246 C 3 0.74907 1.99922 3.21539 0.03633 5.25093 C 4 -0.10493 1.99855 4.09138 0.01500 6.10493 C 5 -0.13886 1.99858 4.13281 0.00747 6.13886 H 6 0.23051 0.00000 0.76762 0.00187 0.76949 O 7 -0.56477 1.99975 6.53743 0.02759 8.56477 C 8 -0.59063 1.99936 4.58052 0.01076 6.59063 H 9 0.20872 0.00000 0.79020 0.00108 0.79128 H 10 0.20656 0.00000 0.79187 0.00157 0.79344 H 11 0.20656 0.00000 0.79187 0.00157 0.79344 H 12 0.18795 0.00000 0.81013 0.00192 0.81205 H 13 0.18795 0.00000 0.81013 0.00192 0.81205 ======================================================================= * Total * -0.00000 13.99439 37.86036 0.14525 52.00000 Natural Population -------------------------------------------------------- Core 13.99439 ( 99.9599% of 14) Valence 37.86036 ( 99.6325% of 38) Natural Minimal Basis 51.85475 ( 99.7207% of 52) Natural Rydberg Basis 0.14525 ( 0.2793% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 2.99)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.63)2p( 4.89)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.75)2p( 2.46)3d( 0.01)4p( 0.02) C 4 [core]2S( 0.92)2p( 3.17) C 5 [core]2S( 1.01)2p( 3.12) H 6 1S( 0.77) O 7 [core]2S( 1.70)2p( 4.83)3d( 0.02) C 8 [core]2S( 1.10)2p( 3.48) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.81) H 13 1S( 0.81) 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 50.99226 1.00774 7 16 0 3 4 2 0.18 2(2) 1.90 50.13528 1.86472 7 17 0 2 2 2 1.04 3(3) 1.90 50.65101 1.34899 7 16 0 3 4 2 0.18 4(4) 1.90 50.13528 1.86472 7 17 0 2 2 2 1.04 5(5) 1.90 50.65101 1.34899 7 16 0 3 4 2 0.18 6(6) 1.90 50.13528 1.86472 7 17 0 2 2 2 1.04 7(7) 1.90 50.65101 1.34899 7 16 0 3 4 2 0.18 8(8) 1.90 50.13528 1.86472 7 17 0 2 2 2 1.04 9(9) 1.90 50.65101 1.34899 7 16 0 3 4 2 0.18 10(1) 1.80 50.76189 1.23811 7 16 0 3 3 3 0.18 11(2) 1.80 50.76358 1.23642 7 16 0 3 1 2 0.72 12(3) 1.80 50.76189 1.23811 7 16 0 3 3 3 0.18 13(4) 1.80 50.76358 1.23642 7 16 0 3 1 2 0.72 14(5) 1.80 50.76189 1.23811 7 16 0 3 3 3 0.18 15(6) 1.80 50.76358 1.23642 7 16 0 3 1 2 0.72 16(7) 1.80 50.76189 1.23811 7 16 0 3 3 3 0.18 17(8) 1.80 50.76358 1.23642 7 16 0 3 1 2 0.72 18(9) 1.80 50.76189 1.23811 7 16 0 3 3 3 0.18 19(1) 1.70 51.29633 0.70367 7 15 0 4 0 2 0.18 20(2) 1.70 51.29633 0.70367 7 15 0 4 0 2 0.18 21(1) 1.60 51.29633 0.70367 7 15 0 4 0 2 0.18 22(2) 1.60 51.29633 0.70367 7 15 0 4 0 2 0.18 23(1) 1.50 51.29633 0.70367 7 15 0 4 0 2 0.18 24(2) 1.50 51.29633 0.70367 7 15 0 4 0 2 0.18 25(1) 1.70 51.29633 0.70367 7 15 0 4 0 2 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 13.99439 ( 99.960% of 14) Valence Lewis 37.30194 ( 98.163% of 38) ================== ============================ Total Lewis 51.29633 ( 98.647% of 52) ----------------------------------------------------- Valence non-Lewis 0.61759 ( 1.188% of 52) Rydberg non-Lewis 0.08608 ( 0.166% of 52) ================== ============================ Total non-Lewis 0.70367 ( 1.353% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98700) BD ( 1) C 1 - O 2 ( 30.18%) 0.5494* C 1 s( 19.25%)p 4.18( 80.47%)d 0.01( 0.28%) 0.0001 0.4377 -0.0299 0.0020 -0.0013 0.8321 -0.0353 -0.0005 -0.0037 -0.3329 -0.0052 0.0121 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0357 0.0011 0.0000 0.0000 0.0000 0.0000 0.0244 0.0148 -0.0268 -0.0034 ( 69.82%) 0.8356* O 2 s( 28.02%)p 2.57( 71.93%)d 0.00( 0.05%) -0.0001 0.5291 -0.0156 0.0009 0.0000 -0.8011 0.0067 0.0108 -0.0000 0.2777 -0.0150 -0.0044 0.0041 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0177 0.0043 -0.0130 -0.0003 2. (1.99082) BD ( 1) C 1 - C 8 ( 50.71%) 0.7121* C 1 s( 31.15%)p 2.21( 68.77%)d 0.00( 0.08%) -0.0000 0.5572 -0.0323 -0.0010 0.0003 0.0382 0.0049 0.0025 0.0015 0.8282 -0.0059 -0.0133 0.0027 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 -0.0003 -0.0133 0.0005 ( 49.29%) 0.7021* C 8 s( 28.99%)p 2.45( 70.90%)d 0.00( 0.12%) 0.0003 0.5378 -0.0244 0.0015 -0.0001 -0.0267 0.0032 -0.0020 -0.0003 -0.8413 0.0173 -0.0133 0.0023 -0.0000 -0.0000 0.0000 -0.0000 0.0008 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0289 0.0026 -0.0184 0.0031 3. (1.98470) BD ( 1) C 1 - H 12 ( 59.78%) 0.7731* C 1 s( 24.93%)p 3.01( 74.96%)d 0.00( 0.11%) -0.0000 0.4988 0.0220 -0.0001 0.0002 -0.3871 0.0022 -0.0055 -0.0007 -0.3167 -0.0006 0.0025 0.0017 -0.7065 -0.0150 -0.0065 -0.0018 0.0107 -0.0000 0.0190 0.0014 0.0160 0.0017 -0.0013 0.0015 0.0203 -0.0005 ( 40.22%) 0.6342* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 -0.0005 0.0093 0.0083 0.0129 4. (1.98470) BD ( 1) C 1 - H 13 ( 59.78%) 0.7731* C 1 s( 24.93%)p 3.01( 74.96%)d 0.00( 0.11%) -0.0000 0.4988 0.0220 -0.0001 0.0002 -0.3871 0.0022 -0.0055 -0.0007 -0.3167 -0.0006 0.0025 0.0017 0.7065 0.0150 0.0065 0.0018 0.0107 -0.0000 -0.0190 -0.0014 -0.0160 -0.0017 -0.0013 0.0015 0.0203 -0.0005 ( 40.22%) 0.6342* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 -0.0005 0.0093 0.0083 -0.0129 5. (1.99165) BD ( 1) O 2 - C 3 ( 68.00%) 0.8246* O 2 s( 31.85%)p 2.14( 68.07%)d 0.00( 0.08%) 0.0000 -0.5643 0.0098 0.0011 0.0002 -0.0880 0.0099 0.0016 -0.0020 0.8202 -0.0120 -0.0027 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0238 0.0053 0.0143 0.0020 ( 32.00%) 0.5657* C 3 s( 28.72%)p 2.47( 71.07%)d 0.01( 0.21%) 0.0001 -0.5359 -0.0084 0.0010 0.0001 0.1706 0.0159 -0.0009 -0.0019 -0.8247 0.0323 0.0067 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0093 0.0025 0.0000 0.0000 0.0000 0.0000 0.0383 0.0116 0.0187 0.0071 6. (1.97889) BD ( 1) C 3 - C 4 ( 48.61%) 0.6972* C 3 s( 36.05%)p 1.77( 63.89%)d 0.00( 0.06%) -0.0002 0.6003 0.0081 0.0034 0.0011 0.7648 0.0236 -0.0097 -0.0006 -0.2309 -0.0066 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0211 0.0062 -0.0049 -0.0052 ( 51.39%) 0.7169* C 4 s( 45.76%)p 1.18( 54.21%)d 0.00( 0.04%) -0.0001 0.6760 0.0236 0.0004 0.0009 -0.7050 -0.0144 0.0099 0.0054 0.2115 0.0071 -0.0027 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0007 0.0000 -0.0000 -0.0000 0.0000 0.0139 -0.0010 -0.0066 0.0057 7. (1.99451) BD ( 1) C 3 - O 7 ( 35.62%) 0.5968* C 3 s( 35.13%)p 1.84( 64.78%)d 0.00( 0.09%) 0.0000 0.5923 -0.0201 -0.0033 -0.0023 -0.6195 0.0419 0.0052 0.0000 -0.5102 0.0431 0.0048 0.0050 0.0000 0.0000 0.0000 0.0000 0.0236 0.0118 0.0000 0.0000 0.0000 0.0000 0.0034 0.0022 -0.0134 -0.0061 ( 64.38%) 0.8024* O 7 s( 40.30%)p 1.47( 59.16%)d 0.01( 0.54%) 0.0000 0.6347 -0.0110 -0.0058 -0.0000 0.5840 -0.0132 0.0005 -0.0021 0.5003 -0.0100 -0.0004 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0633 0.0048 0.0000 0.0000 0.0000 0.0000 0.0064 0.0008 -0.0358 -0.0026 8. (1.98029) BD ( 2) C 3 - O 7 ( 30.90%) 0.5559* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0283 0.0277 -0.0098 0.0000 0.0000 -0.0277 -0.0007 -0.0270 0.0002 0.0000 0.0000 0.0000 0.0000 ( 69.10%) 0.8313* O 7 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0070 0.0034 -0.0030 0.0000 0.0000 0.0460 0.0011 0.0420 0.0009 0.0000 0.0000 0.0000 0.0000 9. (1.98832) BD ( 1) C 4 - C 5 ( 50.38%) 0.7098* C 4 s( 54.22%)p 0.84( 45.72%)d 0.00( 0.05%) -0.0001 0.7357 -0.0306 -0.0005 -0.0006 0.6528 -0.0153 -0.0076 0.0047 -0.1751 0.0060 0.0031 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0070 0.0000 -0.0000 -0.0000 0.0000 0.0141 -0.0092 -0.0099 0.0052 ( 49.62%) 0.7044* C 5 s( 51.75%)p 0.93( 48.19%)d 0.00( 0.06%) -0.0001 0.7189 -0.0261 -0.0008 0.0008 -0.6458 0.0013 0.0150 -0.0042 0.2542 -0.0011 -0.0041 0.0015 -0.0000 0.0000 -0.0000 -0.0000 -0.0119 0.0054 0.0000 0.0000 -0.0000 -0.0000 0.0144 -0.0070 -0.0105 0.0053 10. (1.98211) BD ( 2) C 4 - C 5 ( 50.10%) 0.7078* C 4 s( 0.02%)p99.99( 99.92%)d 2.77( 0.06%) 0.0000 -0.0145 0.0038 -0.0005 -0.0000 0.2745 0.0032 0.0017 -0.0002 0.9611 -0.0059 0.0060 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0204 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0142 0.0015 0.0009 0.0000 ( 49.90%) 0.7064* C 5 s( 0.09%)p99.99( 99.84%)d 0.88( 0.08%) -0.0000 -0.0293 0.0007 -0.0004 -0.0005 0.3375 -0.0003 0.0010 0.0003 0.9404 -0.0013 0.0076 0.0017 -0.0000 0.0000 -0.0000 -0.0000 -0.0210 -0.0037 0.0000 0.0000 -0.0000 -0.0000 -0.0172 -0.0020 0.0005 -0.0006 11. (1.92875) BD ( 3) C 4 - C 5 ( 53.08%) 0.7286* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9998 0.0003 0.0068 0.0036 0.0000 0.0000 0.0182 -0.0038 -0.0060 0.0019 0.0000 0.0000 0.0000 0.0000 ( 46.92%) 0.6850* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9996 -0.0044 0.0073 0.0009 0.0000 0.0000 -0.0259 -0.0019 0.0088 0.0009 0.0000 0.0000 -0.0000 -0.0000 12. (1.98886) BD ( 1) C 5 - H 6 ( 61.54%) 0.7845* C 5 s( 48.17%)p 1.08( 51.80%)d 0.00( 0.02%) -0.0006 0.6938 0.0185 0.0007 -0.0007 0.6840 0.0035 -0.0029 -0.0058 -0.2239 -0.0007 0.0000 0.0018 0.0000 -0.0000 0.0000 0.0000 -0.0081 0.0008 -0.0000 -0.0000 0.0000 0.0000 0.0109 -0.0015 -0.0075 0.0017 ( 38.46%) 0.6201* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0029 0.0007 -0.0236 0.0078 0.0000 13. (1.98091) BD ( 1) C 8 - H 9 ( 60.22%) 0.7760* C 8 s( 23.23%)p 3.30( 76.67%)d 0.00( 0.10%) -0.0001 0.4820 0.0080 -0.0000 0.0003 -0.8097 -0.0088 0.0045 -0.0002 0.3330 -0.0118 -0.0034 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 -0.0135 -0.0030 -0.0000 0.0000 -0.0000 -0.0000 0.0216 0.0010 -0.0178 0.0014 ( 39.78%) 0.6307* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0002 0.0145 -0.0085 0.0000 14. (1.98781) BD ( 1) C 8 - H 10 ( 60.40%) 0.7772* C 8 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) -0.0000 0.4890 0.0069 -0.0004 -0.0001 0.4137 0.0027 0.0005 -0.0011 0.2987 -0.0098 -0.0028 0.0011 0.7066 0.0102 -0.0018 0.0016 0.0059 0.0013 0.0222 -0.0001 0.0122 0.0021 0.0024 0.0021 0.0162 0.0009 ( 39.60%) 0.6293* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0000 -0.0076 -0.0068 -0.0124 15. (1.98781) BD ( 1) C 8 - H 11 ( 60.40%) 0.7772* C 8 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) -0.0000 0.4890 0.0069 -0.0004 -0.0001 0.4137 0.0027 0.0005 -0.0011 0.2987 -0.0098 -0.0028 0.0011 -0.7066 -0.0102 0.0018 -0.0016 0.0059 0.0013 -0.0222 0.0001 -0.0122 -0.0021 0.0024 0.0021 0.0162 0.0009 ( 39.60%) 0.6293* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0000 -0.0076 -0.0068 0.0124 16. (1.99921) CR ( 1) C 1 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 17. (1.99972) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 18. (1.99922) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 19. (1.99855) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (1.99859) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 21. (1.99974) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.99936) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23. (1.96509) LP ( 1) O 2 s( 40.15%)p 1.49( 59.80%)d 0.00( 0.05%) -0.0001 0.6335 0.0138 -0.0008 0.0001 0.5908 0.0059 0.0023 0.0011 0.4989 0.0065 0.0078 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0006 0.0069 0.0006 24. (1.78151) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0093 0.0037 -0.0017 0.0000 0.0000 -0.0134 0.0006 -0.0286 0.0048 0.0000 0.0000 0.0000 0.0000 25. (1.98105) LP ( 1) O 7 s( 59.59%)p 0.68( 40.32%)d 0.00( 0.09%) -0.0004 0.7719 0.0051 0.0033 0.0000 -0.4595 0.0034 -0.0017 -0.0033 -0.4382 0.0005 -0.0021 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0172 0.0006 26. (1.83718) LP ( 2) O 7 s( 0.07%)p99.99( 99.58%)d 5.01( 0.35%) 0.0000 0.0262 0.0043 -0.0005 -0.0001 -0.6655 -0.0071 0.0027 -0.0017 0.7435 0.0077 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0590 0.0026 -0.0009 -0.0000 27. (0.00363) RY*( 1) C 1 s( 30.46%)p 1.92( 58.59%)d 0.36( 10.95%) -0.0000 0.0023 0.5515 -0.0202 -0.0028 0.0355 0.1552 -0.0936 -0.0807 0.0160 -0.7358 -0.0306 0.0514 -0.0000 -0.0000 -0.0000 -0.0000 0.2539 -0.0324 0.0000 0.0000 0.0000 0.0000 0.1890 -0.0175 0.0876 -0.0172 28. (0.00225) RY*( 2) C 1 s( 17.14%)p 3.65( 62.50%)d 1.19( 20.36%) -0.0000 0.0136 0.4062 0.0774 -0.0157 0.0444 0.4569 -0.1130 -0.1489 0.0155 0.6016 -0.0132 -0.1303 -0.0000 -0.0000 -0.0000 -0.0000 0.2141 -0.1360 0.0000 0.0000 0.0000 0.0000 0.2807 -0.1267 0.1708 -0.1237 29. (0.00174) RY*( 3) C 1 s( 0.00%)p 1.00( 71.52%)d 0.40( 28.48%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0312 0.7939 0.1335 0.2571 -0.0000 0.0000 -0.4351 -0.1129 0.0039 -0.2876 0.0000 -0.0000 -0.0000 0.0000 30. (0.00098) RY*( 4) C 1 s( 2.30%)p15.89( 36.54%)d26.59( 61.16%) -0.0000 -0.0037 0.1311 0.0744 0.0165 0.0328 -0.4046 0.3426 -0.1750 -0.0023 0.1247 -0.1891 -0.0362 -0.0000 -0.0000 -0.0000 -0.0000 0.5166 0.2219 0.0000 0.0000 0.0000 0.0000 -0.3268 0.1302 0.3954 -0.1244 31. (0.00090) RY*( 5) C 1 s( 7.61%)p 6.63( 50.41%)d 5.52( 41.98%) 0.0000 -0.0008 0.2741 0.0292 0.0079 -0.0238 -0.5694 -0.0717 0.0582 0.0421 0.0711 0.3206 -0.2473 -0.0000 -0.0000 -0.0000 -0.0000 -0.3330 0.2266 0.0000 0.0000 0.0000 0.0000 0.4511 -0.0366 0.1600 -0.1649 32. (0.00076) RY*( 6) C 1 s( 0.00%)p 1.00( 32.07%)d 2.12( 67.93%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0059 0.3938 -0.4067 -0.0096 -0.0000 0.0000 0.4723 0.1844 -0.6428 0.0947 0.0000 -0.0000 -0.0000 0.0000 33. (0.00032) RY*( 7) C 1 s( 36.26%)p 1.24( 44.85%)d 0.52( 18.89%) -0.0000 -0.0008 0.0911 0.5952 -0.0093 0.0014 -0.0643 -0.3075 0.0658 -0.0069 -0.0555 0.0064 -0.5851 0.0000 0.0000 0.0000 0.0000 0.0789 -0.0777 -0.0000 -0.0000 -0.0000 -0.0000 -0.3227 0.0253 -0.2462 0.1063 34. (0.00017) RY*( 8) C 1 s( 36.07%)p 0.68( 24.66%)d 1.09( 39.27%) -0.0000 0.0035 0.4527 -0.3941 -0.0216 0.0185 0.0360 0.1269 -0.0305 0.0065 0.1040 0.4631 -0.0515 -0.0000 -0.0000 -0.0000 -0.0000 -0.1973 -0.1023 0.0000 0.0000 0.0000 0.0000 -0.5489 0.0501 -0.0765 0.1834 35. (0.00015) RY*( 9) C 1 s( 0.00%)p 1.00( 40.43%)d 1.47( 59.57%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0162 0.0196 -0.6351 -0.0174 0.0000 -0.0000 0.0024 0.4327 0.4773 -0.4250 -0.0000 0.0000 0.0000 -0.0000 36. (0.00009) RY*(10) C 1 s( 18.46%)p 3.45( 63.70%)d 0.97( 17.83%) 37. (0.00005) RY*(11) C 1 s( 3.75%)p 7.75( 29.07%)d17.92( 67.18%) 38. (0.00003) RY*(12) C 1 s( 0.00%)p 1.00( 17.10%)d 4.85( 82.90%) 39. (0.00000) RY*(13) C 1 s( 99.30%)p 0.00( 0.41%)d 0.00( 0.29%) 40. (0.00001) RY*(14) C 1 s( 38.51%)p 1.30( 49.88%)d 0.30( 11.61%) 41. (0.00001) RY*(15) C 1 s( 7.73%)p 9.77( 75.49%)d 2.17( 16.78%) 42. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 32.51%)d 2.08( 67.49%) 43. (0.00000) RY*(17) C 1 s( 0.78%)p99.99( 93.77%)d 7.04( 5.46%) 44. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 8.01%)d11.48( 91.99%) 45. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 46. (0.00000) RY*(20) C 1 s( 0.23%)p10.25( 2.35%)d99.99( 97.42%) 47. (0.00000) RY*(21) C 1 s( 0.59%)p13.57( 7.97%)d99.99( 91.45%) 48. (0.00000) RY*(22) C 1 s( 0.56%)p 0.96( 0.54%)d99.99( 98.90%) 49. (0.00507) RY*( 1) O 2 s( 41.69%)p 1.30( 54.03%)d 0.10( 4.28%) 0.0000 0.0039 0.6456 0.0071 0.0001 -0.0211 0.2976 -0.1416 0.0254 -0.0034 0.6530 0.0513 0.0387 0.0000 0.0000 0.0000 0.0000 0.1755 0.0430 0.0000 0.0000 0.0000 0.0000 0.0891 0.0207 0.0398 0.0155 50. (0.00270) RY*( 2) O 2 s( 0.00%)p 1.00( 95.57%)d 0.05( 4.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.9258 -0.3140 0.0030 0.0000 0.0000 0.2095 0.0077 0.0129 0.0131 0.0000 0.0000 0.0000 0.0000 51. (0.00130) RY*( 3) O 2 s( 6.85%)p13.10( 89.74%)d 0.50( 3.41%) -0.0000 0.0022 0.2577 0.0457 0.0002 0.0050 0.6839 0.0205 -0.0064 -0.0146 -0.5111 -0.3993 0.0907 -0.0000 -0.0000 -0.0000 -0.0000 -0.0393 0.0553 -0.0000 -0.0000 -0.0000 -0.0000 -0.1606 0.0214 0.0562 -0.0100 52. (0.00078) RY*( 4) O 2 s( 32.25%)p 1.97( 63.64%)d 0.13( 4.11%) 0.0000 0.0061 0.5289 0.2065 -0.0043 -0.0066 -0.5724 -0.3673 0.0315 -0.0040 -0.3066 -0.2419 0.1423 -0.0000 -0.0000 -0.0000 -0.0000 -0.1443 -0.0565 -0.0000 -0.0000 -0.0000 -0.0000 0.0954 0.0838 -0.0290 0.0129 53. (0.00055) RY*( 5) O 2 s( 23.24%)p 2.79( 64.87%)d 0.51( 11.89%) -0.0000 -0.0040 0.3676 -0.3118 -0.0084 0.0054 -0.1475 0.7609 0.1086 -0.0103 -0.1134 -0.0309 -0.1490 0.0000 0.0000 0.0000 0.0000 -0.0713 -0.0746 0.0000 0.0000 0.0000 0.0000 0.2231 -0.0330 -0.2308 0.0642 54. (0.00046) RY*( 6) O 2 s( 3.75%)p22.36( 83.84%)d 3.31( 12.41%) 0.0000 -0.0065 0.1892 -0.0302 -0.0270 -0.0069 0.1670 -0.1310 0.0246 -0.0081 -0.2958 0.8271 0.1453 0.0000 0.0000 0.0000 0.0000 -0.2440 0.1006 0.0000 0.0000 0.0000 0.0000 -0.0168 0.0786 -0.2115 0.0568 55. (0.00020) RY*( 7) O 2 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.2388 -0.3405 0.0760 0.0000 0.0000 0.5932 0.0839 -0.6491 -0.2025 0.0000 0.0000 0.0000 0.0000 56. (0.00015) RY*( 8) O 2 s( 13.65%)p 3.38( 46.10%)d 2.95( 40.25%) 0.0000 -0.0088 0.0325 0.3676 -0.0138 -0.0114 -0.1222 0.3997 0.0127 0.0123 0.1877 0.0066 0.5006 -0.0000 -0.0000 -0.0000 -0.0000 -0.1243 -0.0062 -0.0000 -0.0000 -0.0000 -0.0000 -0.6082 0.1197 -0.0095 0.0520 57. (0.00010) RY*( 9) O 2 s( 16.06%)p 1.01( 16.21%)d 4.22( 67.73%) -0.0000 -0.0054 -0.1904 0.3524 -0.0128 0.0097 0.1676 0.0971 -0.0451 -0.0209 0.1617 -0.1354 0.2784 0.0000 0.0000 0.0000 0.0000 -0.4821 0.1068 0.0000 0.0000 0.0000 0.0000 0.6370 0.1219 -0.0990 0.0550 58. (0.00002) RY*(10) O 2 s( 0.00%)p 1.00( 14.97%)d 5.68( 85.03%) 59. (0.00003) RY*(11) O 2 s( 9.77%)p 2.35( 22.95%)d 6.89( 67.28%) 60. (0.00001) RY*(12) O 2 s( 0.00%)p 1.00( 64.46%)d 0.55( 35.54%) 61. (0.00001) RY*(13) O 2 s( 3.83%)p 5.18( 19.81%)d19.96( 76.36%) 62. (0.00001) RY*(14) O 2 s( 0.20%)p14.48( 2.89%)d99.99( 96.91%) 63. (0.00000) RY*(15) O 2 s( 47.75%)p 0.93( 44.45%)d 0.16( 7.80%) 64. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 8.60%)d10.63( 91.40%) 65. (0.00000) RY*(17) O 2 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.25%) 66. (0.00001) RY*(18) O 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 67. (0.00000) RY*(19) O 2 s( 0.34%)p99.99( 89.45%)d30.21( 10.21%) 68. (0.00000) RY*(20) O 2 s( 0.82%)p 2.18( 1.78%)d99.99( 97.41%) 69. (0.00000) RY*(21) O 2 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 70. (0.00000) RY*(22) O 2 s( 0.09%)p 4.80( 0.41%)d99.99( 99.51%) 71. (0.01538) RY*( 1) C 3 s( 6.10%)p15.24( 93.01%)d 0.15( 0.89%) -0.0000 0.0216 0.2456 -0.0144 -0.0074 -0.0257 -0.5978 0.0378 0.0077 -0.0675 -0.7516 -0.0014 -0.0333 -0.0000 -0.0000 -0.0000 -0.0000 -0.0292 -0.0175 -0.0000 -0.0000 -0.0000 -0.0000 -0.0775 -0.0229 -0.0306 0.0154 72. (0.00456) RY*( 2) C 3 s( 3.31%)p10.24( 33.86%)d19.01( 62.83%) 0.0000 0.0184 0.1671 0.0664 0.0196 -0.0116 -0.4581 -0.0017 -0.0566 0.0281 0.3200 0.0962 0.1140 0.0000 0.0000 0.0000 0.0000 0.1432 -0.0733 0.0000 0.0000 0.0000 0.0000 0.7616 0.1163 0.0928 -0.0146 73. (0.00387) RY*( 3) C 3 s( 0.00%)p 1.00( 7.88%)d11.70( 92.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0398 -0.0159 -0.2768 0.0171 0.0000 0.0000 0.2629 -0.0096 0.8922 -0.2366 0.0000 0.0000 0.0000 0.0000 74. (0.00294) RY*( 4) C 3 s( 19.23%)p 1.58( 30.45%)d 2.62( 50.32%) -0.0000 0.0028 0.4383 0.0047 -0.0102 0.0224 -0.3041 0.0071 0.1539 -0.0118 0.4275 -0.0561 -0.0421 -0.0000 -0.0000 -0.0000 -0.0000 0.4811 -0.0375 -0.0000 -0.0000 -0.0000 -0.0000 -0.5152 -0.0494 -0.0418 -0.0260 75. (0.00154) RY*( 5) C 3 s( 65.91%)p 0.41( 26.94%)d 0.11( 7.15%) 0.0000 -0.0117 0.8069 -0.0862 -0.0188 -0.0211 0.4800 -0.1000 0.0886 0.0068 -0.1334 0.0521 -0.0146 0.0000 0.0000 0.0000 0.0000 -0.1072 0.0292 0.0000 0.0000 0.0000 0.0000 0.2120 0.0039 -0.0878 0.0804 76. (0.00128) RY*( 6) C 3 s( 0.00%)p 1.00( 28.93%)d 2.46( 71.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0330 -0.5144 -0.0561 0.1430 0.0000 0.0000 0.7842 -0.1610 -0.2282 0.1333 0.0000 0.0000 0.0000 0.0000 77. (0.00094) RY*( 7) C 3 s( 2.89%)p10.31( 29.74%)d23.34( 67.37%) -0.0000 0.0110 0.1646 -0.0355 -0.0198 -0.0087 -0.2775 0.0919 -0.0487 -0.0173 0.3413 -0.1025 -0.2868 -0.0000 -0.0000 -0.0000 -0.0000 -0.8065 -0.0284 -0.0000 -0.0000 -0.0000 -0.0000 -0.1420 0.0300 -0.0326 -0.0167 78. (0.00022) RY*( 8) C 3 s( 36.56%)p 1.30( 47.51%)d 0.44( 15.93%) -0.0000 -0.0019 0.1219 0.5394 -0.2444 -0.0082 0.0194 -0.4188 -0.5197 -0.0068 -0.0106 0.0737 0.1536 0.0000 0.0000 0.0000 0.0000 -0.0611 -0.0466 0.0000 0.0000 0.0000 0.0000 -0.1354 -0.0529 0.1748 -0.3189 79. (0.00023) RY*( 9) C 3 s( 0.00%)p 1.00( 76.26%)d 0.31( 23.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.4705 0.4860 0.5523 0.0000 0.0000 -0.2249 0.3550 0.1498 -0.1959 0.0000 0.0000 0.0000 0.0000 80. (0.00008) RY*(10) C 3 s( 19.71%)p 2.91( 57.38%)d 1.16( 22.91%) 81. (0.00003) RY*(11) C 3 s( 0.00%)p 1.00( 65.51%)d 0.53( 34.49%) 82. (0.00003) RY*(12) C 3 s( 31.87%)p 1.09( 34.64%)d 1.05( 33.49%) 83. (0.00003) RY*(13) C 3 s( 30.06%)p 1.61( 48.51%)d 0.71( 21.43%) 84. (0.00000) RY*(14) C 3 s( 4.53%)p 3.01( 13.63%)d18.09( 81.85%) 85. (0.00001) RY*(15) C 3 s( 33.06%)p 1.72( 56.72%)d 0.31( 10.22%) 86. (0.00001) RY*(16) C 3 s( 22.86%)p 2.78( 63.55%)d 0.59( 13.58%) 87. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 95.71%)d 0.04( 4.29%) 88. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 15.85%)d 5.31( 84.15%) 89. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 90. (0.00000) RY*(20) C 3 s( 3.75%)p 4.36( 16.32%)d21.34( 79.94%) 91. (0.00001) RY*(21) C 3 s( 7.89%)p 3.97( 31.32%)d 7.70( 60.79%) 92. (0.00000) RY*(22) C 3 s( 12.38%)p 1.35( 16.67%)d 5.73( 70.95%) 93. (0.00378) RY*( 1) C 4 s( 41.64%)p 1.38( 57.57%)d 0.02( 0.79%) 0.0000 0.0095 0.6451 0.0028 -0.0131 0.0252 0.4823 0.0828 -0.0693 -0.0083 0.5719 0.0186 0.0573 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0694 0.0000 -0.0000 -0.0000 0.0000 0.0259 0.0286 0.0218 0.0331 94. (0.00338) RY*( 2) C 4 s( 35.64%)p 1.77( 63.23%)d 0.03( 1.13%) 0.0000 0.0127 0.5966 -0.0132 -0.0095 0.0214 0.0823 0.0841 -0.1134 -0.0112 -0.7713 -0.0918 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0877 -0.0399 0.0000 -0.0000 -0.0000 0.0000 0.0061 0.0443 -0.0062 0.0050 95. (0.00225) RY*( 3) C 4 s( 14.63%)p 5.47( 79.94%)d 0.37( 5.44%) -0.0000 -0.0170 0.3818 0.0100 0.0109 0.0185 -0.8480 0.1306 -0.0295 0.0023 0.2460 -0.0119 0.0363 0.0000 -0.0000 -0.0000 -0.0000 -0.1718 -0.1089 0.0000 -0.0000 -0.0000 0.0000 -0.1040 -0.0167 0.0414 0.0143 96. (0.00058) RY*( 4) C 4 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0095 0.5903 -0.1332 0.0314 0.0000 0.0000 0.5870 0.2414 0.0891 0.4711 -0.0000 -0.0000 -0.0000 -0.0000 97. (0.00031) RY*( 5) C 4 s( 1.12%)p40.81( 45.73%)d47.44( 53.15%) -0.0000 -0.0008 -0.0201 0.0884 -0.0547 0.0009 0.1182 -0.1638 0.4380 0.0124 -0.0653 0.4689 0.0181 0.0000 0.0000 0.0000 0.0000 -0.5713 -0.2564 0.0000 -0.0000 -0.0000 0.0000 -0.2658 0.0265 0.1633 0.2036 98. (0.00022) RY*( 6) C 4 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0137 0.0044 -0.0071 -0.0154 0.0000 0.0000 -0.6132 0.1444 0.5071 0.5878 0.0000 0.0000 0.0000 0.0000 99. (0.00023) RY*( 7) C 4 s( 14.24%)p 2.75( 39.16%)d 3.27( 46.61%) 0.0000 0.0131 -0.0786 0.3688 0.0031 -0.0032 0.0771 0.0472 -0.5587 0.0115 -0.0155 0.1565 0.2154 -0.0000 -0.0000 -0.0000 -0.0000 -0.1136 0.0919 -0.0000 0.0000 0.0000 -0.0000 -0.5594 -0.2948 -0.0616 -0.2027 100. (0.00006) RY*( 8) C 4 s( 22.80%)p 1.37( 31.16%)d 2.02( 46.04%) 101. (0.00001) RY*( 9) C 4 s( 1.28%)p75.34( 96.67%)d 1.60( 2.05%) 102. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 103. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.93%) 104. (0.00001) RY*(12) C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 105. (0.00001) RY*(13) C 4 s( 39.32%)p 1.29( 50.54%)d 0.26( 10.14%) 106. (0.00001) RY*(14) C 4 s( 1.94%)p 3.29( 6.40%)d47.17( 91.66%) 107. (0.00001) RY*(15) C 4 s( 25.44%)p 1.56( 39.72%)d 1.37( 34.84%) 108. (0.00001) RY*(16) C 4 s( 0.00%)p 1.00( 9.46%)d 9.58( 90.54%) 109. (0.00000) RY*(17) C 4 s( 99.36%)p 0.00( 0.42%)d 0.00( 0.22%) 110. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 19.71%)d 4.07( 80.29%) 111. (0.00001) RY*(19) C 4 s( 0.29%)p99.99( 75.65%)d82.08( 24.05%) 112. (0.00001) RY*(20) C 4 s( 0.33%)p13.75( 4.55%)d99.99( 95.12%) 113. (0.00000) RY*(21) C 4 s( 1.21%)p 3.14( 3.80%)d78.50( 94.99%) 114. (0.00000) RY*(22) C 4 s( 0.76%)p 7.44( 5.63%)d99.99( 93.61%) 115. (0.00302) RY*( 1) C 5 s( 81.29%)p 0.22( 17.75%)d 0.01( 0.95%) -0.0000 0.0075 0.9013 -0.0205 0.0137 -0.0263 -0.3766 -0.0113 0.1505 0.0095 0.0712 0.0128 -0.0831 -0.0000 0.0000 -0.0000 -0.0000 -0.0180 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0381 0.0832 -0.0217 -0.0191 116. (0.00040) RY*( 2) C 5 s( 7.24%)p11.82( 85.60%)d 0.99( 7.16%) -0.0000 -0.0017 0.2254 0.1457 -0.0188 -0.0070 0.7513 0.0616 0.5035 0.0009 -0.1255 -0.0599 -0.1217 0.0000 -0.0000 0.0000 0.0000 -0.1291 -0.1997 -0.0000 -0.0000 0.0000 0.0000 0.0914 -0.0067 -0.0794 -0.0191 117. (0.00015) RY*( 3) C 5 s( 0.32%)p99.99( 75.74%)d74.20( 23.93%) -0.0000 -0.0088 0.0054 0.0338 0.0445 0.0050 -0.0539 0.3048 -0.1556 0.0012 -0.7561 0.0182 -0.2558 -0.0000 0.0000 -0.0000 -0.0000 -0.0546 0.2757 0.0000 0.0000 -0.0000 -0.0000 0.1933 0.3255 -0.0577 0.1172 118. (0.00015) RY*( 4) C 5 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0017 0.8834 0.1194 0.2692 0.0000 0.0000 -0.0111 -0.3259 0.0080 0.1624 0.0000 0.0000 -0.0000 -0.0000 119. (0.00006) RY*( 5) C 5 s( 4.58%)p 8.67( 39.69%)d12.18( 55.73%) 120. (0.00002) RY*( 6) C 5 s( 17.37%)p 2.72( 47.30%)d 2.03( 35.33%) 121. (0.00002) RY*( 7) C 5 s( 7.64%)p10.39( 79.37%)d 1.70( 12.99%) 122. (0.00000) RY*( 8) C 5 s( 5.17%)p17.70( 91.47%)d 0.65( 3.36%) 123. (0.00000) RY*( 9) C 5 s( 1.88%)p50.88( 95.85%)d 1.20( 2.26%) 124. (0.00000) RY*(10) C 5 s( 89.90%)p 0.11( 9.75%)d 0.00( 0.34%) 125. (0.00000) RY*(11) C 5 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 126. (0.00000) RY*(12) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 127. (0.00000) RY*(13) C 5 s( 1.07%)p 3.85( 4.12%)d88.72( 94.82%) 128. (0.00000) RY*(14) C 5 s( 77.39%)p 0.26( 19.75%)d 0.04( 2.86%) 129. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 130. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 11.08%)d 8.02( 88.92%) 131. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 132. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 2.37%)d41.13( 97.63%) 133. (0.00000) RY*(19) C 5 s( 2.95%)p 2.07( 6.09%)d30.86( 90.96%) 134. (0.00000) RY*(20) C 5 s( 1.20%)p16.43( 19.79%)d65.59( 79.00%) 135. (0.00000) RY*(21) C 5 s( 1.69%)p 2.11( 3.57%)d56.07( 94.74%) 136. (0.00000) RY*(22) C 5 s( 0.29%)p14.74( 4.31%)d99.99( 95.40%) 137. (0.00077) RY*( 1) H 6 s( 96.03%)p 0.04( 3.97%) 0.0021 0.9799 0.0054 0.1925 -0.0519 0.0000 138. (0.00028) RY*( 2) H 6 s( 99.78%)p 0.00( 0.22%) -0.0001 -0.0095 0.9989 0.0078 -0.0459 0.0000 139. (0.00015) RY*( 3) H 6 s( 0.20%)p99.99( 99.80%) 0.0012 -0.0210 0.0399 0.3573 0.9329 0.0000 140. (0.00013) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 141. (0.00004) RY*( 5) H 6 s( 4.05%)p23.69( 95.95%) 142. (0.00206) RY*( 1) O 7 s( 6.76%)p12.60( 85.12%)d 1.20( 8.12%) 0.0000 -0.0003 0.2591 -0.0200 -0.0036 0.0130 -0.5495 -0.0915 -0.0241 -0.0198 0.7292 -0.0863 -0.0244 0.0000 0.0000 0.0000 0.0000 0.0840 -0.0528 0.0000 0.0000 0.0000 0.0000 -0.1940 0.1798 -0.0341 0.0170 143. (0.00168) RY*( 2) O 7 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9551 0.1170 -0.0040 0.0000 0.0000 0.1491 -0.1365 0.1354 -0.1219 0.0000 0.0000 0.0000 0.0000 144. (0.00071) RY*( 3) O 7 s( 45.98%)p 0.82( 37.49%)d 0.36( 16.53%) -0.0000 0.0001 0.6401 -0.2239 0.0031 -0.0120 0.4830 -0.2363 -0.1152 0.0158 0.1967 0.0251 -0.1810 0.0000 0.0000 0.0000 0.0000 0.1603 -0.0167 0.0000 0.0000 0.0000 0.0000 0.3559 -0.1119 -0.0102 -0.0022 145. (0.00030) RY*( 4) O 7 s( 5.71%)p 3.03( 17.32%)d13.48( 76.97%) 0.0000 -0.0082 0.2159 -0.1018 -0.0058 0.0125 0.1427 0.1118 -0.1114 -0.0479 -0.2599 0.0599 -0.2331 -0.0000 -0.0000 -0.0000 -0.0000 0.4482 -0.0295 -0.0000 -0.0000 -0.0000 -0.0000 -0.7159 0.2244 0.0498 -0.0516 146. (0.00020) RY*( 5) O 7 s( 0.00%)p 1.00( 3.70%)d25.99( 96.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0834 -0.1493 0.0858 0.0000 0.0000 0.8487 -0.2442 -0.4259 0.0399 0.0000 0.0000 0.0000 0.0000 147. (0.00015) RY*( 6) O 7 s( 9.42%)p 2.04( 19.23%)d 7.58( 71.35%) -0.0000 0.0225 0.2921 0.0910 0.0101 0.0601 0.2196 -0.1141 0.2691 0.0303 0.0573 0.1771 0.1396 0.0000 0.0000 0.0000 0.0000 -0.6929 -0.0317 0.0000 0.0000 0.0000 0.0000 -0.3932 0.0490 0.2735 0.0226 148. (0.00010) RY*( 7) O 7 s( 7.85%)p11.32( 88.87%)d 0.42( 3.27%) 149. (0.00007) RY*( 8) O 7 s( 25.64%)p 2.40( 61.60%)d 0.50( 12.76%) 150. (0.00003) RY*( 9) O 7 s( 0.00%)p 1.00( 87.57%)d 0.14( 12.43%) 151. (0.00003) RY*(10) O 7 s( 11.15%)p 7.44( 82.98%)d 0.53( 5.86%) 152. (0.00003) RY*(11) O 7 s( 36.35%)p 0.92( 33.34%)d 0.83( 30.31%) 153. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 154. (0.00000) RY*(13) O 7 s( 99.74%)p 0.00( 0.22%)d 0.00( 0.04%) 155. (0.00000) RY*(14) O 7 s( 0.06%)p11.01( 0.63%)d99.99( 99.31%) 156. (0.00000) RY*(15) O 7 s( 29.21%)p 2.08( 60.67%)d 0.35( 10.12%) 157. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 4.16%)d23.02( 95.84%) 158. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 159. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 4.67%)d20.43( 95.33%) 160. (0.00000) RY*(19) O 7 s( 8.46%)p 8.91( 75.38%)d 1.91( 16.16%) 161. (0.00000) RY*(20) O 7 s( 4.67%)p 1.82( 8.49%)d18.61( 86.85%) 162. (0.00000) RY*(21) O 7 s( 8.46%)p 3.35( 28.37%)d 7.46( 63.17%) 163. (0.00000) RY*(22) O 7 s( 0.58%)p 2.11( 1.23%)d99.99( 98.19%) 164. (0.00225) RY*( 1) C 8 s( 9.73%)p 8.97( 87.23%)d 0.31( 3.05%) -0.0000 -0.0005 0.3118 0.0012 -0.0009 -0.0073 0.8674 0.0936 -0.0019 -0.0149 -0.3185 0.0757 0.0601 0.0000 0.0000 -0.0000 0.0000 0.0242 0.1448 0.0000 -0.0000 0.0000 0.0000 0.0504 -0.0440 -0.0106 0.0660 165. (0.00081) RY*( 2) C 8 s( 0.00%)p 1.00( 80.99%)d 0.23( 19.01%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0252 0.8740 0.1777 0.1172 0.0000 0.0000 0.2110 -0.0124 0.3222 0.2040 0.0000 0.0000 0.0000 0.0000 166. (0.00048) RY*( 3) C 8 s( 31.44%)p 2.10( 65.99%)d 0.08( 2.57%) -0.0000 -0.0024 0.3393 0.4462 -0.0131 -0.0001 -0.3571 0.1685 0.0329 -0.0218 -0.5133 0.1033 0.4779 0.0000 0.0000 -0.0000 0.0000 0.1077 -0.0383 0.0000 -0.0000 0.0000 0.0000 -0.0671 0.0607 0.0439 -0.0499 167. (0.00022) RY*( 4) C 8 s( 45.23%)p 1.03( 46.52%)d 0.18( 8.25%) 0.0000 0.0041 -0.1514 0.6552 0.0081 -0.0036 0.1966 0.1524 0.0527 0.0245 0.5772 0.2228 0.1310 -0.0000 -0.0000 0.0000 -0.0000 0.1865 0.0958 -0.0000 0.0000 -0.0000 -0.0000 -0.1175 -0.0150 -0.1185 0.1021 168. (0.00013) RY*( 5) C 8 s( 13.52%)p 1.72( 23.27%)d 4.68( 63.21%) -0.0000 0.0040 -0.2435 0.2730 0.0369 0.0187 -0.0149 -0.2439 -0.1017 -0.0182 -0.2346 0.2940 -0.1431 -0.0000 -0.0000 0.0000 -0.0000 -0.1287 -0.1881 -0.0000 0.0000 -0.0000 -0.0000 0.6561 -0.3078 -0.2263 0.0612 169. (0.00010) RY*( 6) C 8 s( 0.00%)p 1.00( 32.85%)d 2.04( 67.15%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0072 -0.2426 0.5100 -0.0974 0.0000 0.0000 0.4926 -0.1127 -0.2825 0.5799 0.0000 0.0000 0.0000 0.0000 170. (0.00004) RY*( 7) C 8 s( 6.58%)p 5.10( 33.59%)d 9.09( 59.83%) 171. (0.00003) RY*( 8) C 8 s( 0.00%)p 1.00( 35.15%)d 1.85( 64.85%) 172. (0.00000) RY*( 9) C 8 s( 10.85%)p 7.70( 83.58%)d 0.51( 5.57%) 173. (0.00000) RY*(10) C 8 s( 99.78%)p 0.00( 0.13%)d 0.00( 0.09%) 174. (0.00000) RY*(11) C 8 s( 0.00%)p 1.00( 45.24%)d 1.21( 54.76%) 175. (0.00000) RY*(12) C 8 s( 0.00%)p 1.00( 88.79%)d 0.13( 11.21%) 176. (0.00001) RY*(13) C 8 s( 0.28%)p99.99( 36.48%)d99.99( 63.24%) 177. (0.00000) RY*(14) C 8 s( 0.35%)p14.94( 5.22%)d99.99( 94.43%) 178. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 179. (0.00000) RY*(16) C 8 s( 0.11%)p99.99( 99.09%)d 7.41( 0.80%) 180. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 16.12%)d 5.20( 83.88%) 181. (0.00001) RY*(18) C 8 s( 61.31%)p 0.39( 24.11%)d 0.24( 14.58%) 182. (0.00000) RY*(19) C 8 s( 12.08%)p 7.24( 87.41%)d 0.04( 0.51%) 183. (0.00000) RY*(20) C 8 s( 4.99%)p 0.66( 3.30%)d18.38( 91.71%) 184. (0.00000) RY*(21) C 8 s( 3.34%)p 0.56( 1.88%)d28.34( 94.77%) 185. (0.00000) RY*(22) C 8 s( 0.36%)p 7.10( 2.52%)d99.99( 97.12%) 186. (0.00053) RY*( 1) H 9 s( 92.00%)p 0.09( 8.00%) -0.0040 0.9590 0.0195 0.1354 -0.2483 0.0000 187. (0.00015) RY*( 2) H 9 s( 45.85%)p 1.18( 54.15%) -0.0002 -0.1271 0.6651 -0.3660 -0.6384 0.0000 188. (0.00010) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 189. (0.00006) RY*( 4) H 9 s( 54.78%)p 0.83( 45.22%) 190. (0.00001) RY*( 5) H 9 s( 7.40%)p12.52( 92.60%) 191. (0.00094) RY*( 1) H 10 s( 97.80%)p 0.02( 2.20%) -0.0031 0.9889 0.0002 -0.0083 -0.1338 -0.0632 192. (0.00019) RY*( 2) H 10 s( 74.18%)p 0.35( 25.82%) 0.0021 -0.0109 0.8612 -0.1528 -0.2623 0.4075 193. (0.00011) RY*( 3) H 10 s( 0.83%)p99.99( 99.17%) -0.0005 0.0860 0.0299 -0.7530 0.6475 0.0734 194. (0.00008) RY*( 4) H 10 s( 21.69%)p 3.61( 78.31%) 195. (0.00004) RY*( 5) H 10 s( 5.53%)p17.09( 94.47%) 196. (0.00094) RY*( 1) H 11 s( 97.80%)p 0.02( 2.20%) -0.0031 0.9889 0.0002 -0.0083 -0.1338 0.0632 197. (0.00019) RY*( 2) H 11 s( 74.18%)p 0.35( 25.82%) 0.0021 -0.0109 0.8612 -0.1528 -0.2623 -0.4075 198. (0.00011) RY*( 3) H 11 s( 0.83%)p99.99( 99.17%) -0.0005 0.0860 0.0299 -0.7530 0.6475 -0.0734 199. (0.00008) RY*( 4) H 11 s( 21.69%)p 3.61( 78.31%) 200. (0.00004) RY*( 5) H 11 s( 5.53%)p17.09( 94.47%) 201. (0.00125) RY*( 1) H 12 s( 96.77%)p 0.03( 3.23%) -0.0043 0.9836 0.0118 -0.0486 0.1725 0.0144 202. (0.00025) RY*( 2) H 12 s( 64.45%)p 0.55( 35.55%) -0.0015 -0.0978 0.7968 0.0728 0.5431 -0.2351 203. (0.00009) RY*( 3) H 12 s( 23.14%)p 3.32( 76.86%) 204. (0.00003) RY*( 4) H 12 s( 13.63%)p 6.34( 86.37%) 205. (0.00004) RY*( 5) H 12 s( 2.05%)p47.82( 97.95%) 206. (0.00125) RY*( 1) H 13 s( 96.77%)p 0.03( 3.23%) -0.0043 0.9836 0.0118 -0.0486 0.1725 -0.0144 207. (0.00025) RY*( 2) H 13 s( 64.45%)p 0.55( 35.55%) -0.0015 -0.0978 0.7968 0.0728 0.5431 0.2351 208. (0.00009) RY*( 3) H 13 s( 23.14%)p 3.32( 76.86%) 209. (0.00003) RY*( 4) H 13 s( 13.63%)p 6.34( 86.37%) 210. (0.00004) RY*( 5) H 13 s( 2.05%)p47.82( 97.95%) 211. (0.03403) BD*( 1) C 1 - O 2 ( 69.82%) 0.8356* C 1 s( 19.25%)p 4.18( 80.47%)d 0.01( 0.28%) 0.0001 0.4377 -0.0299 0.0020 -0.0013 0.8321 -0.0353 -0.0005 -0.0037 -0.3329 -0.0052 0.0121 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0357 0.0011 0.0000 0.0000 0.0000 0.0000 0.0244 0.0148 -0.0268 -0.0034 ( 30.18%) -0.5494* O 2 s( 28.02%)p 2.57( 71.93%)d 0.00( 0.05%) -0.0001 0.5291 -0.0156 0.0009 0.0000 -0.8011 0.0067 0.0108 -0.0000 0.2777 -0.0150 -0.0044 0.0041 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0177 0.0043 -0.0130 -0.0003 212. (0.00693) BD*( 1) C 1 - C 8 ( 49.29%) 0.7021* C 1 s( 31.15%)p 2.21( 68.77%)d 0.00( 0.08%) 0.0000 -0.5572 0.0323 0.0010 -0.0003 -0.0382 -0.0049 -0.0025 -0.0015 -0.8282 0.0059 0.0133 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0089 0.0017 0.0000 0.0000 0.0000 0.0000 0.0241 0.0003 0.0133 -0.0005 ( 50.71%) -0.7121* C 8 s( 28.99%)p 2.45( 70.90%)d 0.00( 0.12%) -0.0003 -0.5378 0.0244 -0.0015 0.0001 0.0267 -0.0032 0.0020 0.0003 0.8413 -0.0173 0.0133 -0.0023 0.0000 0.0000 -0.0000 0.0000 -0.0008 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0289 -0.0026 0.0184 -0.0031 213. (0.02018) BD*( 1) C 1 - H 12 ( 40.22%) 0.6342* C 1 s( 24.93%)p 3.01( 74.96%)d 0.00( 0.11%) 0.0000 -0.4988 -0.0220 0.0001 -0.0002 0.3871 -0.0022 0.0055 0.0007 0.3167 0.0006 -0.0025 -0.0017 0.7065 0.0150 0.0065 0.0018 -0.0107 0.0000 -0.0190 -0.0014 -0.0160 -0.0017 0.0013 -0.0015 -0.0203 0.0005 ( 59.78%) -0.7731* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 0.0005 -0.0093 -0.0083 -0.0129 214. (0.02018) BD*( 1) C 1 - H 13 ( 40.22%) 0.6342* C 1 s( 24.93%)p 3.01( 74.96%)d 0.00( 0.11%) 0.0000 -0.4988 -0.0220 0.0001 -0.0002 0.3871 -0.0022 0.0055 0.0007 0.3167 0.0006 -0.0025 -0.0017 -0.7065 -0.0150 -0.0065 -0.0018 -0.0107 0.0000 0.0190 0.0014 0.0160 0.0017 0.0013 -0.0015 -0.0203 0.0005 ( 59.78%) -0.7731* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 0.0005 -0.0093 -0.0083 0.0129 215. (0.10266) BD*( 1) O 2 - C 3 ( 32.00%) 0.5657* O 2 s( 31.85%)p 2.14( 68.07%)d 0.00( 0.08%) -0.0000 0.5643 -0.0098 -0.0011 -0.0002 0.0880 -0.0099 -0.0016 0.0020 -0.8202 0.0120 0.0027 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0039 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0238 -0.0053 -0.0143 -0.0020 ( 68.00%) -0.8246* C 3 s( 28.72%)p 2.47( 71.07%)d 0.01( 0.21%) -0.0001 0.5359 0.0084 -0.0010 -0.0001 -0.1706 -0.0159 0.0009 0.0019 0.8247 -0.0323 -0.0067 0.0069 -0.0000 -0.0000 -0.0000 -0.0000 -0.0093 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0383 -0.0116 -0.0187 -0.0071 216. (0.06573) BD*( 1) C 3 - C 4 ( 51.39%) 0.7169* C 3 s( 36.05%)p 1.77( 63.89%)d 0.00( 0.06%) -0.0002 0.6003 0.0081 0.0034 0.0011 0.7648 0.0236 -0.0097 -0.0006 -0.2309 -0.0066 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0211 0.0062 -0.0049 -0.0052 ( 48.61%) -0.6972* C 4 s( 45.76%)p 1.18( 54.21%)d 0.00( 0.04%) -0.0001 0.6760 0.0236 0.0004 0.0009 -0.7050 -0.0144 0.0099 0.0054 0.2115 0.0071 -0.0027 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0007 0.0000 -0.0000 -0.0000 0.0000 0.0139 -0.0010 -0.0066 0.0057 217. (0.02270) BD*( 1) C 3 - O 7 ( 64.38%) 0.8024* C 3 s( 35.13%)p 1.84( 64.78%)d 0.00( 0.09%) 0.0000 0.5923 -0.0201 -0.0033 -0.0023 -0.6195 0.0419 0.0052 0.0000 -0.5102 0.0431 0.0048 0.0050 0.0000 0.0000 0.0000 0.0000 0.0236 0.0118 0.0000 0.0000 0.0000 0.0000 0.0034 0.0022 -0.0134 -0.0061 ( 35.62%) -0.5968* O 7 s( 40.30%)p 1.47( 59.16%)d 0.01( 0.54%) 0.0000 0.6347 -0.0110 -0.0058 -0.0000 0.5840 -0.0132 0.0005 -0.0021 0.5003 -0.0100 -0.0004 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0633 0.0048 0.0000 0.0000 0.0000 0.0000 0.0064 0.0008 -0.0358 -0.0026 218. (0.26163) BD*( 2) C 3 - O 7 ( 69.10%) 0.8313* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0283 0.0277 -0.0098 0.0000 0.0000 -0.0277 -0.0007 -0.0270 0.0002 0.0000 0.0000 0.0000 0.0000 ( 30.90%) -0.5559* O 7 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0070 0.0034 -0.0030 0.0000 0.0000 0.0460 0.0011 0.0420 0.0009 0.0000 0.0000 0.0000 0.0000 219. (0.01374) BD*( 1) C 4 - C 5 ( 49.62%) 0.7044* C 4 s( 54.22%)p 0.84( 45.72%)d 0.00( 0.05%) 0.0001 -0.7357 0.0306 0.0005 0.0006 -0.6528 0.0153 0.0076 -0.0047 0.1751 -0.0060 -0.0031 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0094 -0.0070 -0.0000 0.0000 0.0000 -0.0000 -0.0141 0.0092 0.0099 -0.0052 ( 50.38%) -0.7098* C 5 s( 51.75%)p 0.93( 48.19%)d 0.00( 0.06%) 0.0001 -0.7189 0.0261 0.0008 -0.0008 0.6458 -0.0013 -0.0150 0.0042 -0.2542 0.0011 0.0041 -0.0015 0.0000 -0.0000 0.0000 0.0000 0.0119 -0.0054 -0.0000 -0.0000 0.0000 0.0000 -0.0144 0.0070 0.0105 -0.0053 220. (0.02118) BD*( 2) C 4 - C 5 ( 49.90%) 0.7064* C 4 s( 0.02%)p99.99( 99.92%)d 2.77( 0.06%) -0.0000 0.0145 -0.0038 0.0005 0.0000 -0.2745 -0.0032 -0.0017 0.0002 -0.9611 0.0059 -0.0060 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0204 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0142 -0.0015 -0.0009 -0.0000 ( 50.10%) -0.7078* C 5 s( 0.09%)p99.99( 99.84%)d 0.88( 0.08%) 0.0000 0.0293 -0.0007 0.0004 0.0005 -0.3375 0.0003 -0.0010 -0.0003 -0.9404 0.0013 -0.0076 -0.0017 0.0000 -0.0000 0.0000 0.0000 0.0210 0.0037 -0.0000 -0.0000 0.0000 0.0000 0.0172 0.0020 -0.0005 0.0006 221. (0.02290) BD*( 3) C 4 - C 5 ( 46.92%) 0.6850* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.9998 -0.0003 -0.0068 -0.0036 -0.0000 -0.0000 -0.0182 0.0038 0.0060 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.08%) -0.7286* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.9996 0.0044 -0.0073 -0.0009 -0.0000 -0.0000 0.0259 0.0019 -0.0088 -0.0009 -0.0000 -0.0000 0.0000 0.0000 222. (0.00529) BD*( 1) C 5 - H 6 ( 38.46%) 0.6201* C 5 s( 48.17%)p 1.08( 51.80%)d 0.00( 0.02%) 0.0006 -0.6938 -0.0185 -0.0007 0.0007 -0.6840 -0.0035 0.0029 0.0058 0.2239 0.0007 -0.0000 -0.0018 -0.0000 0.0000 -0.0000 -0.0000 0.0081 -0.0008 0.0000 0.0000 -0.0000 -0.0000 -0.0109 0.0015 0.0075 -0.0017 ( 61.54%) -0.7845* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0029 -0.0007 0.0236 -0.0078 -0.0000 223. (0.00412) BD*( 1) C 8 - H 9 ( 39.78%) 0.6307* C 8 s( 23.23%)p 3.30( 76.67%)d 0.00( 0.10%) 0.0001 -0.4820 -0.0080 0.0000 -0.0003 0.8097 0.0088 -0.0045 0.0002 -0.3330 0.0118 0.0034 0.0009 0.0000 0.0000 -0.0000 0.0000 0.0135 0.0030 0.0000 -0.0000 0.0000 0.0000 -0.0216 -0.0010 0.0178 -0.0014 ( 60.22%) -0.7760* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0002 -0.0145 0.0085 -0.0000 224. (0.00816) BD*( 1) C 8 - H 10 ( 39.60%) 0.6293* C 8 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) 0.0000 -0.4890 -0.0069 0.0004 0.0001 -0.4137 -0.0027 -0.0005 0.0011 -0.2987 0.0098 0.0028 -0.0011 -0.7066 -0.0102 0.0018 -0.0016 -0.0059 -0.0013 -0.0222 0.0001 -0.0122 -0.0021 -0.0024 -0.0021 -0.0162 -0.0009 ( 60.40%) -0.7772* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0000 0.0076 0.0068 0.0124 225. (0.00816) BD*( 1) C 8 - H 11 ( 39.60%) 0.6293* C 8 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) 0.0000 -0.4890 -0.0069 0.0004 0.0001 -0.4137 -0.0027 -0.0005 0.0011 -0.2987 0.0098 0.0028 -0.0011 0.7066 0.0102 -0.0018 0.0016 -0.0059 -0.0013 0.0222 -0.0001 0.0122 0.0021 -0.0024 -0.0021 -0.0162 -0.0009 ( 60.40%) -0.7772* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0000 0.0076 0.0068 -0.0124 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 - O 2 90.0 340.3 90.0 337.6 2.6 90.0 161.5 1.2 2. BD ( 1) C 1 - C 8 90.0 87.8 90.0 86.7 1.1 -- -- -- 3. BD ( 1) C 1 - H 12 144.0 218.0 145.5 218.7 1.6 -- -- -- 4. BD ( 1) C 1 - H 13 36.0 218.0 34.5 218.7 1.6 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 276.1 -- -- -- 90.0 103.0 7.0 6. BD ( 1) C 3 - C 4 90.0 344.8 90.0 343.1 1.7 90.0 163.1 1.8 7. BD ( 1) C 3 - O 7 90.0 221.1 90.0 218.6 2.5 -- -- -- 8. BD ( 2) C 3 - O 7 90.0 221.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 4 - C 5 90.0 341.7 90.0 345.3 3.6 90.0 158.4 3.2 10. BD ( 2) C 4 - C 5 90.0 341.7 90.0 253.8 87.9 90.0 250.4 88.7 11. BD ( 3) C 4 - C 5 90.0 341.7 0.0 0.0 90.0 0.0 0.0 90.0 23. LP ( 1) O 2 -- -- 90.0 40.7 -- -- -- -- 24. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 1) O 7 -- -- 90.0 223.8 -- -- -- -- 26. LP ( 2) O 7 -- -- 90.0 132.0 -- -- -- -- 215. BD*( 1) O 2 - C 3 90.0 276.1 -- -- -- 90.0 103.0 7.0 218. BD*( 2) C 3 - O 7 90.0 221.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 - O 2 / 71. RY*( 1) C 3 1.68 2.04 0.052 1. BD ( 1) C 1 - O 2 /216. BD*( 1) C 3 - C 4 2.56 1.25 0.051 1. BD ( 1) C 1 - O 2 /223. BD*( 1) C 8 - H 9 1.12 1.20 0.033 2. BD ( 1) C 1 - C 8 / 49. RY*( 1) O 2 1.47 1.46 0.041 2. BD ( 1) C 1 - C 8 /215. BD*( 1) O 2 - C 3 2.08 1.01 0.042 3. BD ( 1) C 1 - H 12 / 50. RY*( 2) O 2 0.63 1.37 0.026 3. BD ( 1) C 1 - H 12 /211. BD*( 1) C 1 - O 2 0.73 0.76 0.021 3. BD ( 1) C 1 - H 12 /224. BD*( 1) C 8 - H 10 2.59 0.92 0.044 4. BD ( 1) C 1 - H 13 / 50. RY*( 2) O 2 0.63 1.37 0.026 4. BD ( 1) C 1 - H 13 /211. BD*( 1) C 1 - O 2 0.73 0.76 0.021 4. BD ( 1) C 1 - H 13 /225. BD*( 1) C 8 - H 11 2.59 0.92 0.044 5. BD ( 1) O 2 - C 3 / 28. RY*( 2) C 1 0.74 1.99 0.034 5. BD ( 1) O 2 - C 3 / 31. RY*( 5) C 1 0.82 1.89 0.035 5. BD ( 1) O 2 - C 3 /164. RY*( 1) C 8 0.63 1.73 0.030 5. BD ( 1) O 2 - C 3 /212. BD*( 1) C 1 - C 8 0.79 1.32 0.029 5. BD ( 1) O 2 - C 3 /217. BD*( 1) C 3 - O 7 0.77 1.54 0.031 5. BD ( 1) O 2 - C 3 /219. BD*( 1) C 4 - C 5 2.08 1.94 0.057 5. BD ( 1) O 2 - C 3 /220. BD*( 2) C 4 - C 5 0.96 1.04 0.028 6. BD ( 1) C 3 - C 4 / 49. RY*( 1) O 2 0.72 1.55 0.030 6. BD ( 1) C 3 - C 4 / 51. RY*( 3) O 2 1.57 1.75 0.047 6. BD ( 1) C 3 - C 4 /109. RY*( 17) C 4 1.12 22.62 0.143 6. BD ( 1) C 3 - C 4 /115. RY*( 1) C 5 4.30 2.39 0.091 6. BD ( 1) C 3 - C 4 /122. RY*( 8) C 5 0.72 1.97 0.034 6. BD ( 1) C 3 - C 4 /142. RY*( 1) O 7 1.08 2.03 0.042 6. BD ( 1) C 3 - C 4 /211. BD*( 1) C 1 - O 2 3.35 0.97 0.051 6. BD ( 1) C 3 - C 4 /217. BD*( 1) C 3 - O 7 1.84 1.34 0.044 6. BD ( 1) C 3 - C 4 /219. BD*( 1) C 4 - C 5 9.64 1.73 0.116 6. BD ( 1) C 3 - C 4 /222. BD*( 1) C 5 - H 6 2.81 1.16 0.051 7. BD ( 1) C 3 - O 7 / 71. RY*( 1) C 3 1.25 2.32 0.048 7. BD ( 1) C 3 - O 7 /216. BD*( 1) C 3 - C 4 2.43 1.53 0.055 7. BD ( 1) C 3 - O 7 /219. BD*( 1) C 4 - C 5 2.21 2.10 0.061 8. BD ( 2) C 3 - O 7 / 96. RY*( 4) C 4 0.50 1.54 0.025 8. BD ( 2) C 3 - O 7 /218. BD*( 2) C 3 - O 7 0.58 0.39 0.014 8. BD ( 2) C 3 - O 7 /221. BD*( 3) C 4 - C 5 5.83 0.50 0.048 9. BD ( 1) C 4 - C 5 / 75. RY*( 5) C 3 2.63 2.87 0.078 9. BD ( 1) C 4 - C 5 /137. RY*( 1) H 6 0.87 2.63 0.043 9. BD ( 1) C 4 - C 5 /216. BD*( 1) C 3 - C 4 6.14 1.32 0.081 9. BD ( 1) C 4 - C 5 /222. BD*( 1) C 5 - H 6 2.83 1.31 0.054 10. BD ( 2) C 4 - C 5 /215. BD*( 1) O 2 - C 3 4.21 0.67 0.048 10. BD ( 2) C 4 - C 5 /217. BD*( 1) C 3 - O 7 3.67 0.91 0.052 11. BD ( 3) C 4 - C 5 / 76. RY*( 6) C 3 0.92 1.78 0.037 11. BD ( 3) C 4 - C 5 /218. BD*( 2) C 3 - O 7 16.79 0.30 0.066 12. BD ( 1) C 5 - H 6 / 93. RY*( 1) C 4 2.96 1.57 0.061 12. BD ( 1) C 5 - H 6 / 94. RY*( 2) C 4 3.28 1.62 0.065 12. BD ( 1) C 5 - H 6 / 95. RY*( 3) C 4 0.72 2.01 0.034 12. BD ( 1) C 5 - H 6 /109. RY*( 17) C 4 0.55 22.50 0.100 12. BD ( 1) C 5 - H 6 /115. RY*( 1) C 5 0.76 2.27 0.037 12. BD ( 1) C 5 - H 6 /122. RY*( 8) C 5 0.59 1.85 0.030 12. BD ( 1) C 5 - H 6 /124. RY*( 10) C 5 0.92 20.67 0.123 12. BD ( 1) C 5 - H 6 /216. BD*( 1) C 3 - C 4 5.73 1.05 0.070 12. BD ( 1) C 5 - H 6 /219. BD*( 1) C 4 - C 5 6.56 1.61 0.092 13. BD ( 1) C 8 - H 9 /211. BD*( 1) C 1 - O 2 4.37 0.75 0.051 14. BD ( 1) C 8 - H 10 /211. BD*( 1) C 1 - O 2 0.66 0.75 0.020 14. BD ( 1) C 8 - H 10 /213. BD*( 1) C 1 - H 12 2.52 0.89 0.042 15. BD ( 1) C 8 - H 11 /211. BD*( 1) C 1 - O 2 0.66 0.75 0.020 15. BD ( 1) C 8 - H 11 /214. BD*( 1) C 1 - H 13 2.52 0.89 0.042 16. CR ( 1) C 1 /167. RY*( 4) C 8 0.70 10.89 0.078 16. CR ( 1) C 1 /211. BD*( 1) C 1 - O 2 1.61 10.35 0.116 16. CR ( 1) C 1 /215. BD*( 1) O 2 - C 3 0.74 10.47 0.081 17. CR ( 1) O 2 / 27. RY*( 1) C 1 0.53 20.03 0.092 17. CR ( 1) O 2 / 71. RY*( 1) C 3 1.25 20.20 0.142 17. CR ( 1) O 2 / 72. RY*( 2) C 3 0.58 21.34 0.099 17. CR ( 1) O 2 / 74. RY*( 4) C 3 0.63 21.24 0.103 18. CR ( 1) C 3 / 95. RY*( 3) C 4 1.18 11.60 0.105 18. CR ( 1) C 3 /211. BD*( 1) C 1 - O 2 1.12 10.45 0.098 18. CR ( 1) C 3 /219. BD*( 1) C 4 - C 5 3.10 11.21 0.167 19. CR ( 1) C 4 / 75. RY*( 5) C 3 1.02 12.03 0.099 19. CR ( 1) C 4 /115. RY*( 1) C 5 1.65 11.71 0.124 19. CR ( 1) C 4 /116. RY*( 2) C 5 0.94 10.90 0.090 19. CR ( 1) C 4 /216. BD*( 1) C 3 - C 4 0.75 10.49 0.080 19. CR ( 1) C 4 /217. BD*( 1) C 3 - O 7 0.56 10.66 0.070 19. CR ( 1) C 4 /219. BD*( 1) C 4 - C 5 2.54 11.06 0.150 19. CR ( 1) C 4 /222. BD*( 1) C 5 - H 6 4.06 10.48 0.184 20. CR ( 1) C 5 / 93. RY*( 1) C 4 1.60 11.00 0.118 20. CR ( 1) C 5 / 94. RY*( 2) C 4 1.64 11.06 0.120 20. CR ( 1) C 5 / 95. RY*( 3) C 4 1.26 11.44 0.107 20. CR ( 1) C 5 /137. RY*( 1) H 6 0.87 11.79 0.090 20. CR ( 1) C 5 /216. BD*( 1) C 3 - C 4 5.95 10.48 0.227 20. CR ( 1) C 5 /219. BD*( 1) C 4 - C 5 1.93 11.05 0.131 20. CR ( 1) C 5 /222. BD*( 1) C 5 - H 6 0.83 10.48 0.083 21. CR ( 1) O 7 / 71. RY*( 1) C 3 6.11 20.08 0.314 21. CR ( 1) O 7 /216. BD*( 1) C 3 - C 4 0.93 19.29 0.122 22. CR ( 1) C 8 / 28. RY*( 2) C 1 0.94 11.09 0.091 23. LP ( 1) O 2 / 27. RY*( 1) C 1 1.69 1.64 0.047 23. LP ( 1) O 2 / 28. RY*( 2) C 1 0.77 1.65 0.032 23. LP ( 1) O 2 / 71. RY*( 1) C 3 2.29 1.81 0.058 23. LP ( 1) O 2 / 74. RY*( 4) C 3 1.74 2.85 0.063 23. LP ( 1) O 2 /212. BD*( 1) C 1 - C 8 0.86 0.97 0.026 23. LP ( 1) O 2 /216. BD*( 1) C 3 - C 4 0.63 1.02 0.023 23. LP ( 1) O 2 /217. BD*( 1) C 3 - O 7 7.16 1.19 0.083 23. LP ( 1) O 2 /223. BD*( 1) C 8 - H 9 0.66 0.98 0.023 24. LP ( 2) O 2 / 29. RY*( 3) C 1 0.67 1.42 0.029 24. LP ( 2) O 2 / 32. RY*( 6) C 1 0.60 1.72 0.030 24. LP ( 2) O 2 / 73. RY*( 3) C 3 2.08 2.30 0.065 24. LP ( 2) O 2 /213. BD*( 1) C 1 - H 12 4.29 0.72 0.052 24. LP ( 2) O 2 /214. BD*( 1) C 1 - H 13 4.29 0.72 0.052 24. LP ( 2) O 2 /218. BD*( 2) C 3 - O 7 50.12 0.33 0.116 25. LP ( 1) O 7 / 71. RY*( 1) C 3 16.01 1.93 0.157 25. LP ( 1) O 7 / 85. RY*( 15) C 3 0.98 8.47 0.082 25. LP ( 1) O 7 /215. BD*( 1) O 2 - C 3 1.52 1.08 0.037 25. LP ( 1) O 7 /216. BD*( 1) C 3 - C 4 2.36 1.15 0.047 26. LP ( 2) O 7 / 72. RY*( 2) C 3 1.98 2.64 0.067 26. LP ( 2) O 7 / 74. RY*( 4) C 3 0.77 2.54 0.041 26. LP ( 2) O 7 /145. RY*( 4) O 7 0.80 2.15 0.039 26. LP ( 2) O 7 /211. BD*( 1) C 1 - O 2 0.50 0.51 0.015 26. LP ( 2) O 7 /212. BD*( 1) C 1 - C 8 0.64 0.66 0.019 26. LP ( 2) O 7 /215. BD*( 1) O 2 - C 3 31.68 0.64 0.129 26. LP ( 2) O 7 /216. BD*( 1) C 3 - C 4 20.24 0.71 0.110 26. LP ( 2) O 7 /220. BD*( 2) C 4 - C 5 0.66 0.38 0.015 215. BD*( 1) O 2 - C 3 / 52. RY*( 4) O 2 0.61 0.90 0.092 215. BD*( 1) O 2 - C 3 / 72. RY*( 2) C 3 1.17 2.00 0.186 215. BD*( 1) O 2 - C 3 /212. BD*( 1) C 1 - C 8 1.31 0.02 0.019 215. BD*( 1) O 2 - C 3 /213. BD*( 1) C 1 - H 12 0.79 0.02 0.014 215. BD*( 1) O 2 - C 3 /214. BD*( 1) C 1 - H 13 0.79 0.02 0.014 215. BD*( 1) O 2 - C 3 /217. BD*( 1) C 3 - O 7 0.79 0.24 0.049 215. BD*( 1) O 2 - C 3 /223. BD*( 1) C 8 - H 9 1.51 0.02 0.023 218. BD*( 2) C 3 - O 7 / 73. RY*( 3) C 3 0.93 1.98 0.105 218. BD*( 2) C 3 - O 7 /143. RY*( 2) O 7 0.70 0.75 0.056 218. BD*( 2) C 3 - O 7 /158. RY*( 17) O 7 0.51 1.51 0.069 218. BD*( 2) C 3 - O 7 /221. BD*( 3) C 4 - C 5 13.35 0.11 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6O2) 1. BD ( 1) C 1 - O 2 1.98700 -0.81869 216(v),71(v),223(v) 2. BD ( 1) C 1 - C 8 1.99082 -0.64741 215(v),49(v) 3. BD ( 1) C 1 - H 12 1.98470 -0.52925 224(v),211(g),50(v) 4. BD ( 1) C 1 - H 13 1.98470 -0.52925 225(v),211(g),50(v) 5. BD ( 1) O 2 - C 3 1.99165 -0.93864 219(v),220(v),31(v),212(v) 217(g),28(v),164(r) 6. BD ( 1) C 3 - C 4 1.97889 -0.73597 219(g),115(v),211(v),222(v) 217(g),51(v),109(g),142(v) 122(v),49(v) 7. BD ( 1) C 3 - O 7 1.99451 -1.10240 216(g),219(v),71(g) 8. BD ( 2) C 3 - O 7 1.98029 -0.40323 221(v),218(g),96(v) 9. BD ( 1) C 4 - C 5 1.98832 -0.88989 216(g),222(g),75(v),137(v) 10. BD ( 2) C 4 - C 5 1.98211 -0.31261 215(v),217(v) 11. BD ( 3) C 4 - C 5 1.92875 -0.31225 218(v),76(v) 12. BD ( 1) C 5 - H 6 1.98886 -0.61707 219(g),216(v),94(v),93(v) 124(g),115(g),95(v),122(g) 109(v) 13. BD ( 1) C 8 - H 9 1.98091 -0.51455 211(v) 14. BD ( 1) C 8 - H 10 1.98781 -0.51358 213(v),211(v) 15. BD ( 1) C 8 - H 11 1.98781 -0.51358 214(v),211(v) 16. CR ( 1) C 1 1.99921 -10.11556 211(g),215(v),167(v) 17. CR ( 1) O 2 1.99972 -18.98341 71(v),74(v),72(v),27(v) 18. CR ( 1) C 3 1.99922 -10.21393 219(v),95(v),211(v) 19. CR ( 1) C 4 1.99855 -10.05756 222(v),219(g),115(v),75(v) 116(v),216(g),217(v) 20. CR ( 1) C 5 1.99859 -10.05331 216(v),219(g),94(v),93(v) 95(v),137(v),222(g) 21. CR ( 1) O 7 1.99974 -18.86287 71(v),216(v) 22. CR ( 1) C 8 1.99936 -10.03733 28(v) 23. LP ( 1) O 2 1.96509 -0.59339 217(v),71(v),74(v),27(v) 212(v),28(v),223(r),216(v) 24. LP ( 2) O 2 1.78151 -0.34174 218(v),213(v),214(v),73(v) 29(v),32(v) 25. LP ( 1) O 7 1.98105 -0.71726 71(v),216(v),215(v),85(v) 26. LP ( 2) O 7 1.83718 -0.28044 215(v),216(v),72(v),145(g) 74(v),220(r),212(r) 27. RY*( 1) C 1 0.00363 1.04870 28. RY*( 2) C 1 0.00225 1.05374 29. RY*( 3) C 1 0.00174 1.08313 30. RY*( 4) C 1 0.00098 1.65442 31. RY*( 5) C 1 0.00090 0.94853 32. RY*( 6) C 1 0.00076 1.37952 33. RY*( 7) C 1 0.00032 2.08346 34. RY*( 8) C 1 0.00017 1.38579 35. RY*( 9) C 1 0.00015 1.01715 36. RY*( 10) C 1 0.00009 0.77791 37. RY*( 11) C 1 0.00005 1.53440 38. RY*( 12) C 1 0.00003 2.32826 39. RY*( 13) C 1 0.00000 22.69634 40. RY*( 14) C 1 0.00001 1.80301 41. RY*( 15) C 1 0.00001 0.78045 42. RY*( 16) C 1 0.00000 2.73161 43. RY*( 17) C 1 0.00000 2.85522 44. RY*( 18) C 1 0.00000 1.59142 45. RY*( 19) C 1 0.00000 2.78913 46. RY*( 20) C 1 0.00000 3.38694 47. RY*( 21) C 1 0.00000 2.37166 48. RY*( 22) C 1 0.00000 3.44234 49. RY*( 1) O 2 0.00507 0.81591 50. RY*( 2) O 2 0.00270 0.83760 51. RY*( 3) O 2 0.00130 1.01472 52. RY*( 4) O 2 0.00078 1.25856 53. RY*( 5) O 2 0.00055 1.37141 54. RY*( 6) O 2 0.00046 1.38272 55. RY*( 7) O 2 0.00020 2.23156 56. RY*( 8) O 2 0.00015 3.03532 57. RY*( 9) O 2 0.00010 2.77593 58. RY*( 10) O 2 0.00002 2.69582 59. RY*( 11) O 2 0.00003 2.24134 60. RY*( 12) O 2 0.00001 1.41782 61. RY*( 13) O 2 0.00001 2.57574 62. RY*( 14) O 2 0.00001 6.99695 63. RY*( 15) O 2 0.00000 2.85986 64. RY*( 16) O 2 0.00000 5.69914 65. RY*( 17) O 2 0.00000 49.54520 66. RY*( 18) O 2 0.00001 6.11083 67. RY*( 19) O 2 0.00000 4.70344 68. RY*( 20) O 2 0.00000 7.12135 69. RY*( 21) O 2 0.00000 4.88676 70. RY*( 22) O 2 0.00000 6.91590 71. RY*( 1) C 3 0.01538 1.21718 72. RY*( 2) C 3 0.00456 2.35596 73. RY*( 3) C 3 0.00387 1.96232 74. RY*( 4) C 3 0.00294 2.26052 75. RY*( 5) C 3 0.00154 1.97663 76. RY*( 6) C 3 0.00128 1.46530 77. RY*( 7) C 3 0.00094 2.25312 78. RY*( 8) C 3 0.00022 4.54316 79. RY*( 9) C 3 0.00023 0.69728 80. RY*( 10) C 3 0.00008 2.56473 81. RY*( 11) C 3 0.00003 1.29821 82. RY*( 12) C 3 0.00003 8.63126 83. RY*( 13) C 3 0.00003 2.88238 84. RY*( 14) C 3 0.00000 3.68386 85. RY*( 15) C 3 0.00001 7.75005 86. RY*( 16) C 3 0.00001 1.35180 87. RY*( 17) C 3 0.00000 2.55046 88. RY*( 18) C 3 0.00000 2.56482 89. RY*( 19) C 3 0.00000 2.70538 90. RY*( 20) C 3 0.00000 2.65414 91. RY*( 21) C 3 0.00001 2.89239 92. RY*( 22) C 3 0.00000 3.43207 93. RY*( 1) C 4 0.00378 0.94818 94. RY*( 2) C 4 0.00338 1.00199 95. RY*( 3) C 4 0.00225 1.38937 96. RY*( 4) C 4 0.00058 1.13591 97. RY*( 5) C 4 0.00031 1.94913 98. RY*( 6) C 4 0.00022 1.69350 99. RY*( 7) C 4 0.00023 2.18004 100. RY*( 8) C 4 0.00006 2.03331 101. RY*( 9) C 4 0.00001 2.45885 102. RY*( 10) C 4 0.00000 1.87482 103. RY*( 11) C 4 0.00000 0.90033 104. RY*( 12) C 4 0.00001 2.14928 105. RY*( 13) C 4 0.00001 1.78763 106. RY*( 14) C 4 0.00001 3.17780 107. RY*( 15) C 4 0.00001 1.91126 108. RY*( 16) C 4 0.00001 2.38656 109. RY*( 17) C 4 0.00000 21.88186 110. RY*( 18) C 4 0.00000 2.68741 111. RY*( 19) C 4 0.00001 1.46811 112. RY*( 20) C 4 0.00001 3.12652 113. RY*( 21) C 4 0.00000 2.69725 114. RY*( 22) C 4 0.00000 2.36410 115. RY*( 1) C 5 0.00302 1.65737 116. RY*( 2) C 5 0.00040 0.84613 117. RY*( 3) C 5 0.00015 0.95866 118. RY*( 4) C 5 0.00015 0.72168 119. RY*( 5) C 5 0.00006 1.77093 120. RY*( 6) C 5 0.00002 2.54865 121. RY*( 7) C 5 0.00002 0.81373 122. RY*( 8) C 5 0.00000 1.22910 123. RY*( 9) C 5 0.00000 2.76354 124. RY*( 10) C 5 0.00000 20.05214 125. RY*( 11) C 5 0.00000 0.41146 126. RY*( 12) C 5 0.00000 2.54387 127. RY*( 13) C 5 0.00000 3.14713 128. RY*( 14) C 5 0.00000 0.93598 129. RY*( 15) C 5 0.00000 2.72218 130. RY*( 16) C 5 0.00000 1.82546 131. RY*( 17) C 5 0.00000 2.68073 132. RY*( 18) C 5 0.00000 1.35537 133. RY*( 19) C 5 0.00000 3.62096 134. RY*( 20) C 5 0.00000 2.54082 135. RY*( 21) C 5 0.00000 3.16551 136. RY*( 22) C 5 0.00000 1.73006 137. RY*( 1) H 6 0.00077 1.73772 138. RY*( 2) H 6 0.00028 0.82436 139. RY*( 3) H 6 0.00015 1.72186 140. RY*( 4) H 6 0.00013 1.70836 141. RY*( 5) H 6 0.00004 2.75134 142. RY*( 1) O 7 0.00206 1.29397 143. RY*( 2) O 7 0.00168 0.73978 144. RY*( 3) O 7 0.00071 2.29587 145. RY*( 4) O 7 0.00030 1.86699 146. RY*( 5) O 7 0.00020 1.68747 147. RY*( 6) O 7 0.00015 2.05802 148. RY*( 7) O 7 0.00010 1.28884 149. RY*( 8) O 7 0.00007 2.14306 150. RY*( 9) O 7 0.00003 1.30642 151. RY*( 10) O 7 0.00003 1.45431 152. RY*( 11) O 7 0.00003 2.36396 153. RY*( 12) O 7 0.00000 4.94903 154. RY*( 13) O 7 0.00000 49.49627 155. RY*( 14) O 7 0.00000 6.88339 156. RY*( 15) O 7 0.00000 3.19055 157. RY*( 16) O 7 0.00000 6.36569 158. RY*( 17) O 7 0.00000 1.49409 159. RY*( 18) O 7 0.00000 6.50466 160. RY*( 19) O 7 0.00000 4.04441 161. RY*( 20) O 7 0.00000 5.81697 162. RY*( 21) O 7 0.00000 2.33255 163. RY*( 22) O 7 0.00000 6.69777 164. RY*( 1) C 8 0.00225 0.79125 165. RY*( 2) C 8 0.00081 0.94262 166. RY*( 3) C 8 0.00048 1.58924 167. RY*( 4) C 8 0.00022 0.77882 168. RY*( 5) C 8 0.00013 1.22196 169. RY*( 6) C 8 0.00010 1.00941 170. RY*( 7) C 8 0.00004 1.25906 171. RY*( 8) C 8 0.00003 1.25281 172. RY*( 9) C 8 0.00000 1.72641 173. RY*( 10) C 8 0.00000 23.17969 174. RY*( 11) C 8 0.00000 1.53820 175. RY*( 12) C 8 0.00000 3.10029 176. RY*( 13) C 8 0.00001 1.28204 177. RY*( 14) C 8 0.00000 2.45269 178. RY*( 15) C 8 0.00000 3.18624 179. RY*( 16) C 8 0.00000 3.10606 180. RY*( 17) C 8 0.00000 1.91386 181. RY*( 18) C 8 0.00001 1.16180 182. RY*( 19) C 8 0.00000 0.27570 183. RY*( 20) C 8 0.00000 3.27217 184. RY*( 21) C 8 0.00000 1.90195 185. RY*( 22) C 8 0.00000 2.85455 186. RY*( 1) H 9 0.00053 0.89755 187. RY*( 2) H 9 0.00015 1.93172 188. RY*( 3) H 9 0.00010 1.92527 189. RY*( 4) H 9 0.00006 2.07026 190. RY*( 5) H 9 0.00001 2.68483 191. RY*( 1) H 10 0.00094 0.94633 192. RY*( 2) H 10 0.00019 1.93203 193. RY*( 3) H 10 0.00011 2.00884 194. RY*( 4) H 10 0.00008 2.06203 195. RY*( 5) H 10 0.00004 2.60512 196. RY*( 1) H 11 0.00094 0.94633 197. RY*( 2) H 11 0.00019 1.93203 198. RY*( 3) H 11 0.00011 2.00884 199. RY*( 4) H 11 0.00008 2.06203 200. RY*( 5) H 11 0.00004 2.60512 201. RY*( 1) H 12 0.00125 0.72261 202. RY*( 2) H 12 0.00025 2.06412 203. RY*( 3) H 12 0.00009 2.27493 204. RY*( 4) H 12 0.00003 2.59017 205. RY*( 5) H 12 0.00004 2.24387 206. RY*( 1) H 13 0.00125 0.72261 207. RY*( 2) H 13 0.00025 2.06412 208. RY*( 3) H 13 0.00009 2.27493 209. RY*( 4) H 13 0.00003 2.59017 210. RY*( 5) H 13 0.00004 2.24387 211. BD*( 1) C 1 - O 2 0.03403 0.23402 212. BD*( 1) C 1 - C 8 0.00693 0.37651 213. BD*( 1) C 1 - H 12 0.02018 0.37742 214. BD*( 1) C 1 - H 13 0.02018 0.37742 215. BD*( 1) O 2 - C 3 0.10266 0.35844 223(r),211(g),220(v),212(v) 72(g),213(v),214(v),217(g) 52(g) 216. BD*( 1) C 3 - C 4 0.06573 0.42881 217. BD*( 1) C 3 - O 7 0.02270 0.60128 218. BD*( 2) C 3 - O 7 0.26163 -0.01353 221(v),73(g),143(g),158(g) 219. BD*( 1) C 4 - C 5 0.01374 0.99768 220. BD*( 2) C 4 - C 5 0.02118 0.09998 221. BD*( 3) C 4 - C 5 0.02290 0.09218 222. BD*( 1) C 5 - H 6 0.00529 0.42417 223. BD*( 1) C 8 - H 9 0.00412 0.38215 224. BD*( 1) C 8 - H 10 0.00816 0.38761 225. BD*( 1) C 8 - H 11 0.00816 0.38761 ------------------------------- Total Lewis 51.29633 ( 98.6468%) Valence non-Lewis 0.61759 ( 1.1877%) Rydberg non-Lewis 0.08608 ( 0.1655%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\21-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H6O2 eth yl propiolate\\0,1\C,0,0.,0.,0.\O,0,-1.367444,0.490161,0.\C,0,-1.50901 ,1.824211,0.\C,0,-2.908135,2.20328,0.\C,0,-4.045595,2.580064,0.\H,0,-5 .055951,2.91277,0.\O,0,-0.600571,2.617847,0.\C,0,-0.058119,-1.510845,0 .\H,0,0.95686,-1.91423,0.\H,0,-0.575282,-1.88346,0.885669\H,0,-0.57528 2,-1.88346,-0.885669\H,0,0.505917,0.394606,-0.882415\H,0,0.505917,0.39 4606,0.882415\\Version=ES64L-G16RevC.01\State=1-A'\HF=-344.6357393\RMS D=5.157e-09\Dipole=-0.2701296,-0.8022314,0.\Quadrupole=4.5020859,-3.04 43226,-1.4577634,-6.2432844,0.,0.\PG=CS [SG(C5H2O2),X(H4)]\\@ The archive entry for this job was punched. A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 3 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 08:12:36 2026.