Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146465/Gau-2722956.inp" -scrdir="/scratch/webmo-1704971/146465/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2722957. 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 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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; --------------------------- C4H3O4(-1) hydrogen maleate --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.33994 B2 1.51611 B3 1.23661 B4 1.28341 B5 1.30585 B6 1.08641 B7 1.50409 B8 1.30394 B9 1.22826 B10 1.08598 A1 131.08629 A2 115.97659 A3 118.16855 A4 112.39421 A5 117.27879 A6 131.06692 A7 118.72462 A8 117.77538 A9 117.86295 D1 180. D2 0. D3 0. D4 180. D5 0. D6 0. D7 180. D8 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.339939 3 6 0 1.142724 0.000000 2.336319 4 8 0 0.820379 0.000000 3.530180 5 8 0 2.342928 0.000000 1.881718 6 1 0 2.380507 0.000000 0.576408 7 1 0 -0.965590 0.000000 1.837864 8 6 0 1.133995 0.000000 -0.988094 9 8 0 2.357668 0.000000 -0.537665 10 8 0 0.851610 0.000000 -2.183454 11 1 0 -0.960077 0.000000 -0.507540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339939 0.000000 3 C 2.600809 1.516111 0.000000 4 O 3.624251 2.338842 1.236613 0.000000 5 O 3.005025 2.404753 1.283414 2.244010 0.000000 6 H 2.449298 2.499958 2.151602 3.340474 1.305851 7 H 2.076081 1.086414 2.166437 2.460410 3.308809 8 C 1.504086 2.589533 3.324425 4.529145 3.114056 9 O 2.418198 3.013966 3.120236 4.348634 2.419428 10 O 2.343654 3.624850 4.529139 5.713720 4.330088 11 H 1.085977 2.082049 3.536850 4.412846 4.076567 6 7 8 9 10 6 H 0.000000 7 H 3.575981 0.000000 8 C 2.000365 3.520554 0.000000 9 O 1.114307 4.084995 1.303942 0.000000 10 O 3.155054 4.412847 1.228262 2.230882 0.000000 11 H 3.512043 2.345411 2.148504 3.317882 2.467974 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749826 -1.051047 0.000000 2 6 0 -0.586488 -1.149538 -0.000000 3 6 0 -1.664168 -0.083143 -0.000000 4 8 0 -2.831106 -0.492370 -0.000000 5 8 0 -1.299017 1.147229 -0.000000 6 1 0 -0.000000 1.280652 0.000000 7 1 0 -1.012092 -2.149116 -0.000000 8 6 0 1.651894 0.152509 0.000000 9 8 0 1.112738 1.339764 0.000000 10 8 0 2.864777 -0.041248 0.000000 11 1 0 1.326563 -1.971221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5259999 1.3033045 1.0545819 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 0.4563240000D+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 **** 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 0.8588500000D+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 **** 5 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 **** 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 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 **** 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 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 **** 10 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 **** 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 **** There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7669244704 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 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") (A') (A") (A') (A') Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -455.379948631 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97819 -18.95152 -18.94855 -18.93428 -10.14993 Alpha occ. eigenvalues -- -10.13296 -10.05857 -10.05763 -0.93381 -0.90520 Alpha occ. eigenvalues -- -0.84995 -0.81823 -0.65931 -0.51581 -0.44919 Alpha occ. eigenvalues -- -0.40723 -0.35154 -0.34366 -0.29710 -0.29196 Alpha occ. eigenvalues -- -0.27632 -0.27121 -0.26791 -0.21833 -0.16235 Alpha occ. eigenvalues -- -0.14876 -0.13070 -0.13030 -0.12113 -0.10967 Alpha virt. eigenvalues -- 0.07186 0.11963 0.15104 0.15646 0.17261 Alpha virt. eigenvalues -- 0.17748 0.18731 0.18784 0.20090 0.20501 Alpha virt. eigenvalues -- 0.20818 0.21819 0.23391 0.23810 0.25196 Alpha virt. eigenvalues -- 0.27109 0.28048 0.28219 0.28727 0.32160 Alpha virt. eigenvalues -- 0.32820 0.33129 0.34425 0.36426 0.37891 Alpha virt. eigenvalues -- 0.38498 0.40056 0.40262 0.40752 0.41044 Alpha virt. eigenvalues -- 0.41580 0.43432 0.44123 0.44815 0.45314 Alpha virt. eigenvalues -- 0.45731 0.48412 0.48700 0.49708 0.53526 Alpha virt. eigenvalues -- 0.54950 0.57180 0.58589 0.61784 0.63368 Alpha virt. eigenvalues -- 0.64993 0.65925 0.69048 0.71360 0.71745 Alpha virt. eigenvalues -- 0.71945 0.76577 0.77048 0.77811 0.80386 Alpha virt. eigenvalues -- 0.80622 0.83121 0.84862 0.88026 0.88504 Alpha virt. eigenvalues -- 0.90682 0.90840 0.91371 0.95254 0.97497 Alpha virt. eigenvalues -- 0.99336 0.99945 1.05131 1.08345 1.12660 Alpha virt. eigenvalues -- 1.15410 1.17938 1.19648 1.21253 1.21489 Alpha virt. eigenvalues -- 1.23869 1.24623 1.26686 1.28543 1.28544 Alpha virt. eigenvalues -- 1.29239 1.33009 1.35063 1.36124 1.36814 Alpha virt. eigenvalues -- 1.37391 1.41840 1.45611 1.46248 1.47619 Alpha virt. eigenvalues -- 1.51275 1.54368 1.61263 1.63961 1.68317 Alpha virt. eigenvalues -- 1.71338 1.74282 1.76099 1.76675 1.78315 Alpha virt. eigenvalues -- 1.82980 1.83304 1.85669 1.86446 1.93094 Alpha virt. eigenvalues -- 1.93280 1.96362 2.03498 2.06550 2.07315 Alpha virt. eigenvalues -- 2.08224 2.22548 2.27491 2.27815 2.33584 Alpha virt. eigenvalues -- 2.38371 2.45339 2.47398 2.51926 2.60715 Alpha virt. eigenvalues -- 2.62679 2.66906 2.73900 2.76461 2.79986 Alpha virt. eigenvalues -- 2.84340 2.85561 2.90255 2.92082 2.93669 Alpha virt. eigenvalues -- 2.99316 3.00003 3.01055 3.07326 3.14214 Alpha virt. eigenvalues -- 3.22982 3.28224 3.33409 3.34829 3.37391 Alpha virt. eigenvalues -- 3.46476 3.47427 3.49676 3.51685 3.54274 Alpha virt. eigenvalues -- 3.56097 3.58274 3.60943 3.65839 3.67028 Alpha virt. eigenvalues -- 3.67982 3.76573 3.81640 3.82402 3.83049 Alpha virt. eigenvalues -- 3.90839 3.92822 3.96640 4.05764 4.06473 Alpha virt. eigenvalues -- 4.10137 4.42478 4.52115 4.95106 5.13353 Alpha virt. eigenvalues -- 5.19152 5.19786 5.22925 5.32497 5.41543 Alpha virt. eigenvalues -- 5.42945 5.74863 5.91739 6.09051 6.24977 Alpha virt. eigenvalues -- 6.44722 6.91757 6.94063 6.97637 7.01598 Alpha virt. eigenvalues -- 7.02882 7.05212 7.16263 7.19615 7.20714 Alpha virt. eigenvalues -- 7.23011 7.24559 7.25712 7.30875 7.34832 Alpha virt. eigenvalues -- 7.38811 7.41377 7.44908 7.57148 7.59921 Alpha virt. eigenvalues -- 7.70060 23.92937 24.18617 24.25863 24.32240 Alpha virt. eigenvalues -- 50.11131 50.13115 50.20114 50.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.97819 -18.95152 -18.94855 -18.93428 -10.14993 1 1 C 1S 0.00000 -0.00001 -0.00001 -0.00000 0.00080 2 2S 0.00000 0.00006 0.00003 0.00001 0.00062 3 2PX 0.00003 0.00009 0.00005 -0.00008 0.00028 4 2PY 0.00010 0.00008 -0.00005 0.00005 0.00035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00011 -0.00052 -0.00058 0.00019 0.00118 7 3PX -0.00009 -0.00054 0.00009 0.00032 -0.00053 8 3PY -0.00053 -0.00066 0.00033 -0.00023 -0.00056 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00706 0.00196 0.00734 -0.00583 -0.00170 11 4PX 0.00643 -0.00598 -0.00374 0.00214 -0.00140 12 4PY -0.00471 0.00163 0.00179 -0.00033 0.00246 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.01485 0.00111 -0.00882 0.01225 0.02375 15 5PX -0.00315 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-0.00000 234 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 226 227 228 229 230 226 7D-1 0.00003 227 7D+2 0.00000 0.00075 228 7D-2 0.00000 0.00000 0.00113 229 11 H 1S -0.00000 0.00000 -0.00000 0.08369 230 2S -0.00000 0.00001 -0.00005 0.08718 0.18449 231 3S -0.00000 0.00001 -0.00002 0.01607 0.05292 232 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 233 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 234 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 231 232 233 234 231 3S 0.03774 232 4PX 0.00000 0.00073 233 4PY 0.00000 0.00000 0.00124 234 4PZ 0.00000 0.00000 0.00000 0.00046 Gross orbital populations: 1 1 1 C 1S 1.10335 2 2S 0.88508 3 2PX 0.25133 4 2PY 0.22343 5 2PZ 0.17081 6 3S 0.78223 7 3PX 0.53366 8 3PY 0.49707 9 3PZ 0.41478 10 4S 0.41148 11 4PX 0.16963 12 4PY 0.24290 13 4PZ 0.35430 14 5S -0.17368 15 5PX 0.03935 16 5PY 0.01464 17 5PZ 0.02833 18 6D 0 0.00159 19 6D+1 0.00177 20 6D-1 0.00029 21 6D+2 0.00485 22 6D-2 0.00569 23 7D 0 0.00199 24 7D+1 0.01667 25 7D-1 0.00541 26 7D+2 0.00183 27 7D-2 0.03057 28 2 C 1S 1.10340 29 2S 0.88502 30 2PX 0.25106 31 2PY 0.22727 32 2PZ 0.16239 33 3S 0.78843 34 3PX 0.53716 35 3PY 0.50200 36 3PZ 0.39636 37 4S 0.41585 38 4PX 0.16763 39 4PY 0.25399 40 4PZ 0.33693 41 5S -0.13737 42 5PX 0.05021 43 5PY 0.02288 44 5PZ 0.02404 45 6D 0 0.00158 46 6D+1 0.00199 47 6D-1 0.00024 48 6D+2 0.00546 49 6D-2 0.00496 50 7D 0 0.00216 51 7D+1 0.01975 52 7D-1 0.00409 53 7D+2 -0.00208 54 7D-2 0.03292 55 3 C 1S 1.10368 56 2S 0.88479 57 2PX 0.23833 58 2PY 0.22481 59 2PZ 0.15584 60 3S 0.77837 61 3PX 0.47889 62 3PY 0.46804 63 3PZ 0.37745 64 4S 0.13833 65 4PX -0.03105 66 4PY -0.04997 67 4PZ 0.22539 68 5S 0.10424 69 5PX 0.02737 70 5PY 0.04474 71 5PZ 0.03011 72 6D 0 0.00350 73 6D+1 0.00606 74 6D-1 0.00605 75 6D+2 0.01590 76 6D-2 0.01922 77 7D 0 0.00267 78 7D+1 0.04137 79 7D-1 0.04261 80 7D+2 0.09224 81 7D-2 0.11827 82 4 O 1S 1.08393 83 2S 0.90907 84 2PX 0.30947 85 2PY 0.37034 86 2PZ 0.29235 87 3S 1.00594 88 3PX 0.65068 89 3PY 0.74778 90 3PZ 0.61504 91 4S 0.90629 92 4PX 0.38164 93 4PY 0.58531 94 4PZ 0.52038 95 5S 0.04413 96 5PX 0.00816 97 5PY 0.07825 98 5PZ 0.04556 99 6D 0 0.00045 100 6D+1 0.00053 101 6D-1 0.00006 102 6D+2 0.00103 103 6D-2 0.00085 104 7D 0 0.00182 105 7D+1 0.01004 106 7D-1 0.00101 107 7D+2 0.00618 108 7D-2 0.00634 109 5 O 1S 1.08390 110 2S 0.90902 111 2PX 0.35094 112 2PY 0.30185 113 2PZ 0.32410 114 3S 0.99832 115 3PX 0.72632 116 3PY 0.64402 117 3PZ 0.67311 118 4S 0.90343 119 4PX 0.56470 120 4PY 0.42031 121 4PZ 0.58462 122 5S 0.07789 123 5PX 0.06322 124 5PY 0.01602 125 5PZ 0.04936 126 6D 0 0.00035 127 6D+1 0.00002 128 6D-1 0.00038 129 6D+2 0.00099 130 6D-2 0.00049 131 7D 0 0.00293 132 7D+1 0.00044 133 7D-1 0.00822 134 7D+2 0.01014 135 7D-2 0.00462 136 6 H 1S 0.20796 137 2S 0.28676 138 3S -0.15388 139 4PX 0.08797 140 4PY 0.00939 141 4PZ 0.01260 142 7 H 1S 0.28129 143 2S 0.51754 144 3S 0.09856 145 4PX 0.00608 146 4PY 0.01484 147 4PZ 0.00567 148 8 C 1S 1.10368 149 2S 0.88479 150 2PX 0.24509 151 2PY 0.21918 152 2PZ 0.15427 153 3S 0.78124 154 3PX 0.47764 155 3PY 0.47615 156 3PZ 0.37470 157 4S 0.15040 158 4PX -0.04589 159 4PY -0.03079 160 4PZ 0.22146 161 5S 0.11018 162 5PX 0.01754 163 5PY 0.04843 164 5PZ 0.02873 165 6D 0 0.00351 166 6D+1 0.00730 167 6D-1 0.00461 168 6D+2 0.01478 169 6D-2 0.01920 170 7D 0 0.00256 171 7D+1 0.04893 172 7D-1 0.03498 173 7D+2 0.07814 174 7D-2 0.12445 175 9 O 1S 1.08388 176 2S 0.90903 177 2PX 0.32992 178 2PY 0.31237 179 2PZ 0.33822 180 3S 0.99846 181 3PX 0.69283 182 3PY 0.66461 183 3PZ 0.70033 184 4S 0.87516 185 4PX 0.48170 186 4PY 0.44604 187 4PZ 0.59659 188 5S 0.08591 189 5PX 0.05161 190 5PY 0.01608 191 5PZ 0.04314 192 6D 0 0.00037 193 6D+1 0.00003 194 6D-1 0.00033 195 6D+2 0.00090 196 6D-2 0.00063 197 7D 0 0.00323 198 7D+1 0.00073 199 7D-1 0.00732 200 7D+2 0.01112 201 7D-2 0.00468 202 10 O 1S 1.08392 203 2S 0.90906 204 2PX 0.30404 205 2PY 0.37889 206 2PZ 0.28985 207 3S 1.00680 208 3PX 0.64186 209 3PY 0.76186 210 3PZ 0.61098 211 4S 0.90640 212 4PX 0.35502 213 4PY 0.60348 214 4PZ 0.51385 215 5S 0.04517 216 5PX 0.00593 217 5PY 0.07667 218 5PZ 0.03896 219 6D 0 0.00046 220 6D+1 0.00061 221 6D-1 0.00002 222 6D+2 0.00137 223 6D-2 0.00060 224 7D 0 0.00176 225 7D+1 0.01132 226 7D-1 0.00021 227 7D+2 0.00601 228 7D-2 0.00655 229 11 H 1S 0.28127 230 2S 0.51857 231 3S 0.09934 232 4PX 0.00762 233 4PY 0.01302 234 4PZ 0.00601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.523301 -3.883215 -0.543052 0.113002 -0.144423 -0.006606 2 C -3.883215 9.369631 0.769668 -0.165822 0.087638 0.004157 3 C -0.543052 0.769668 4.635317 0.379131 0.331777 -0.000547 4 O 0.113002 -0.165822 0.379131 8.321208 -0.067021 -0.000567 5 O -0.144423 0.087638 0.331777 -0.067021 8.447685 0.105939 6 H -0.006606 0.004157 -0.000547 -0.000567 0.105939 0.201801 7 H -0.097867 0.398544 -0.000982 0.001659 0.010434 -0.000019 8 C 0.720606 -0.427929 -0.012096 0.001756 -0.009298 0.001817 9 O 0.085141 -0.104383 -0.019424 0.000525 -0.042162 0.146879 10 O -0.143988 0.080063 0.001581 0.000138 -0.000038 -0.001691 11 H 0.396458 -0.070015 0.005847 -0.001399 -0.000808 -0.000363 7 8 9 10 11 1 C -0.097867 0.720606 0.085141 -0.143988 0.396458 2 C 0.398544 -0.427929 -0.104383 0.080063 -0.070015 3 C -0.000982 -0.012096 -0.019424 0.001581 0.005847 4 O 0.001659 0.001756 0.000525 0.000138 -0.001399 5 O 0.010434 -0.009298 -0.042162 -0.000038 -0.000808 6 H -0.000019 0.001817 0.146879 -0.001691 -0.000363 7 H 0.622689 0.008424 -0.001053 -0.001229 -0.016622 8 C 0.008424 4.624213 0.283165 0.385605 -0.021009 9 O -0.001053 0.283165 8.354750 -0.057756 0.009554 10 O -0.001229 0.385605 -0.057756 8.295492 0.003479 11 H -0.016622 -0.021009 0.009554 0.003479 0.620701 Mulliken charges: 1 1 C -0.019357 2 C -0.058337 3 C 0.452778 4 O -0.582611 5 O -0.719723 6 H 0.549200 7 H 0.076022 8 C 0.444744 9 O -0.655235 10 O -0.561657 11 H 0.074176 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054819 2 C 0.017684 3 C 0.452778 4 O -0.582611 5 O -0.719723 8 C 0.444744 9 O -0.106035 10 O -0.561657 Electronic spatial extent (au): = 1019.6394 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0016 Y= -2.7632 Z= 0.0000 Tot= 2.9391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6609 YY= -53.1149 ZZ= -47.5252 XY= -2.4072 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5605 YY= 9.9854 ZZ= 15.5751 XY= -2.4072 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1835 YYY= -4.0247 ZZZ= 0.0000 XYY= 2.2248 XXY= 3.9392 XXZ= 0.0000 XZZ= 0.2510 YZZ= 3.8180 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.3805 YYYY= -298.7277 ZZZZ= -50.0707 XXXY= -51.1829 XXXZ= -0.0000 YYYX= -30.1659 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -234.0732 XXZZ= -167.5557 YYZZ= -61.2740 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -8.2707 N-N= 3.467669244704D+02 E-N=-1.774994366824D+03 KE= 4.538397819640D+02 Symmetry A' KE= 4.354811358700D+02 Symmetry A" KE= 1.835864609400D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.978185 29.126677 2 O -18.951518 29.128031 3 O -18.948554 29.127120 4 O -18.934285 29.128330 5 O -10.149929 15.959152 6 O -10.132963 15.959228 7 O -10.058570 15.950386 8 O -10.057630 15.955537 9 O -0.933808 2.503515 10 O -0.905204 2.552468 11 O -0.849954 2.789918 12 O -0.818227 2.877889 13 O -0.659313 1.653572 14 O -0.515806 1.711318 15 O -0.449193 2.050349 16 O -0.407228 1.565231 17 O -0.351536 2.317039 18 O -0.343656 1.508576 19 O -0.297103 1.521070 20 O -0.291959 2.307644 21 O -0.276315 2.096042 22 O -0.271213 1.640239 23 O -0.267906 1.913003 24 O -0.218329 2.257627 25 O -0.162352 1.904443 26 O -0.148760 1.756664 27 O -0.130700 2.309905 28 O -0.130304 2.356907 29 O -0.121125 2.476719 30 O -0.109673 2.515289 31 V 0.071863 1.645710 32 V 0.119628 0.262062 33 V 0.151045 0.264248 34 V 0.156459 0.281467 35 V 0.172610 0.554552 36 V 0.177478 0.232237 37 V 0.187313 1.596815 38 V 0.187839 0.254867 39 V 0.200896 0.229026 40 V 0.205008 0.315503 41 V 0.208178 0.386940 42 V 0.218187 0.240006 43 V 0.233912 0.819775 44 V 0.238098 0.370316 45 V 0.251957 0.293193 46 V 0.271095 0.378339 47 V 0.280482 1.432207 48 V 0.282188 0.893379 49 V 0.287267 0.302208 50 V 0.321602 0.651502 51 V 0.328201 0.636063 52 V 0.331292 0.413124 53 V 0.344255 1.033765 54 V 0.364257 1.328828 55 V 0.378910 0.861418 56 V 0.384977 1.173746 57 V 0.400560 0.793232 58 V 0.402617 0.654972 59 V 0.407519 0.909891 60 V 0.410441 0.573416 61 V 0.415801 0.677322 62 V 0.434322 0.774538 63 V 0.441233 0.735124 64 V 0.448147 0.978053 65 V 0.453144 0.925622 66 V 0.457309 1.340155 67 V 0.484118 1.446987 68 V 0.487003 1.999058 69 V 0.497079 1.912246 70 V 0.535259 1.246161 71 V 0.549505 1.467509 72 V 0.571796 1.089941 73 V 0.585890 2.574572 74 V 0.617841 1.701509 75 V 0.633684 2.777254 76 V 0.649930 1.165446 77 V 0.659247 1.436448 78 V 0.690483 1.916525 79 V 0.713603 2.028955 80 V 0.717452 1.450992 81 V 0.719448 1.394886 82 V 0.765768 1.456641 83 V 0.770481 1.344315 84 V 0.778113 2.193754 85 V 0.803861 1.336385 86 V 0.806222 1.485713 87 V 0.831208 1.781717 88 V 0.848615 1.788556 89 V 0.880262 2.149056 90 V 0.885040 1.978838 91 V 0.906824 1.471835 92 V 0.908397 1.994417 93 V 0.913708 1.700706 94 V 0.952539 1.655922 95 V 0.974966 1.798032 96 V 0.993358 1.589893 97 V 0.999451 2.201818 98 V 1.051310 2.163573 99 V 1.083445 1.685692 100 V 1.126605 1.936149 101 V 1.154103 1.971315 102 V 1.179377 2.020414 103 V 1.196481 2.485923 104 V 1.212526 1.874857 105 V 1.214891 1.981166 106 V 1.238687 2.201860 107 V 1.246233 2.096478 108 V 1.266865 2.467810 109 V 1.285429 2.549635 110 V 1.285439 2.348883 111 V 1.292391 2.434589 112 V 1.330093 2.290380 113 V 1.350628 2.490513 114 V 1.361236 2.522196 115 V 1.368141 2.638607 116 V 1.373909 2.408443 117 V 1.418405 2.707851 118 V 1.456110 2.132682 119 V 1.462480 2.642911 120 V 1.476191 2.172216 121 V 1.512749 2.702884 122 V 1.543680 3.160721 123 V 1.612630 2.764374 124 V 1.639606 2.802455 125 V 1.683170 2.387422 126 V 1.713385 3.686920 127 V 1.742821 3.105156 128 V 1.760988 3.949309 129 V 1.766755 2.526860 130 V 1.783155 3.056524 131 V 1.829800 2.474320 132 V 1.833035 2.565378 133 V 1.856693 3.616055 134 V 1.864459 3.666696 135 V 1.930945 3.018448 136 V 1.932797 3.152436 137 V 1.963619 3.305185 138 V 2.034983 2.823257 139 V 2.065500 3.046879 140 V 2.073155 3.406974 141 V 2.082241 3.778298 142 V 2.225481 2.996926 143 V 2.274907 3.158753 144 V 2.278154 3.079977 145 V 2.335844 3.853799 146 V 2.383709 4.044392 147 V 2.453393 3.172084 148 V 2.473983 3.242633 149 V 2.519261 4.130247 150 V 2.607154 4.009663 151 V 2.626793 4.088589 152 V 2.669060 3.976826 153 V 2.738998 4.106756 154 V 2.764611 4.158315 155 V 2.799858 4.564806 156 V 2.843401 6.059970 157 V 2.855612 4.078259 158 V 2.902554 4.230184 159 V 2.920825 4.146566 160 V 2.936691 4.294700 161 V 2.993161 5.106595 162 V 3.000028 6.241094 163 V 3.010550 6.214591 164 V 3.073262 6.374429 165 V 3.142144 5.156860 166 V 3.229824 5.703537 167 V 3.282243 4.776284 168 V 3.334088 5.116865 169 V 3.348292 5.133851 170 V 3.373910 4.983834 171 V 3.464764 5.588680 172 V 3.474267 5.039074 173 V 3.496761 5.162132 174 V 3.516848 5.142897 175 V 3.542739 6.229434 176 V 3.560966 5.167113 177 V 3.582740 6.531924 178 V 3.609426 6.310826 179 V 3.658388 5.772627 180 V 3.670284 6.427018 181 V 3.679820 5.231549 182 V 3.765729 6.136813 183 V 3.816404 6.008049 184 V 3.824024 5.458478 185 V 3.830490 6.519961 186 V 3.908387 6.291483 187 V 3.928220 5.787294 188 V 3.966403 6.126003 189 V 4.057638 6.344910 190 V 4.064734 6.362972 191 V 4.101371 6.589657 192 V 4.424779 7.469600 193 V 4.521152 7.096456 194 V 4.951065 7.809391 195 V 5.133529 11.768050 196 V 5.191520 11.802003 197 V 5.197857 11.795839 198 V 5.229249 11.832755 199 V 5.324972 11.904116 200 V 5.415434 11.854939 201 V 5.429455 11.880572 202 V 5.748633 11.941813 203 V 5.917387 12.289140 204 V 6.090508 12.222932 205 V 6.249765 12.230564 206 V 6.447223 12.247915 207 V 6.917566 10.173478 208 V 6.940626 10.180604 209 V 6.976367 10.221951 210 V 7.015977 10.263462 211 V 7.028818 10.301167 212 V 7.052116 10.301728 213 V 7.162634 10.414103 214 V 7.196151 10.436554 215 V 7.207141 10.549096 216 V 7.230110 10.463436 217 V 7.245588 10.535127 218 V 7.257122 10.484536 219 V 7.308745 10.580033 220 V 7.348322 10.596021 221 V 7.388112 10.668219 222 V 7.413767 10.688268 223 V 7.449082 10.742646 224 V 7.571482 10.897781 225 V 7.599212 10.823145 226 V 7.700602 10.935785 227 V 23.929368 60.309005 228 V 24.186166 60.443281 229 V 24.258628 60.423625 230 V 24.322397 60.497223 231 V 50.111313 123.705591 232 V 50.131148 123.707445 233 V 50.201144 123.674427 234 V 50.234272 123.673195 Total kinetic energy from orbitals= 4.538397819640D+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: C4H3O4(-1) hydrogen maleate Storage needed: 165324 in NPA, 219874 in NBO ( 104856907 available) GSVD: LWork= 21996 too small for GESVD, short by 42390 words or 42390 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -9.91902 2 C 1 S Val( 2S) 1.00950 -0.07773 3 C 1 S Ryd( 3S) 0.00400 1.06493 4 C 1 S Ryd( 4S) 0.00017 1.76700 5 C 1 S Ryd( 5S) 0.00001 21.80215 6 C 1 px Val( 2p) 1.11956 0.06109 7 C 1 px Ryd( 4p) 0.00603 1.05523 8 C 1 px Ryd( 3p) 0.00024 0.73498 9 C 1 px Ryd( 5p) 0.00023 3.57303 10 C 1 py Val( 2p) 1.12777 0.05976 11 C 1 py Ryd( 4p) 0.00526 1.12071 12 C 1 py Ryd( 3p) 0.00031 0.57519 13 C 1 py Ryd( 5p) 0.00010 3.41360 14 C 1 pz Val( 2p) 1.00083 0.00411 15 C 1 pz Ryd( 4p) 0.00092 0.61881 16 C 1 pz Ryd( 3p) 0.00015 0.44452 17 C 1 pz Ryd( 5p) 0.00004 2.87530 18 C 1 dxy Ryd( 3d) 0.00088 1.98512 19 C 1 dxy Ryd( 4d) 0.00072 3.73939 20 C 1 dxz Ryd( 3d) 0.00068 1.30922 21 C 1 dxz Ryd( 4d) 0.00020 3.29173 22 C 1 dyz Ryd( 3d) 0.00047 1.19946 23 C 1 dyz Ryd( 4d) 0.00008 3.22060 24 C 1 dx2y2 Ryd( 3d) 0.00180 1.99162 25 C 1 dx2y2 Ryd( 4d) 0.00020 3.71770 26 C 1 dz2 Ryd( 3d) 0.00127 1.64858 27 C 1 dz2 Ryd( 4d) 0.00008 3.49858 28 C 2 S Cor( 1S) 1.99901 -9.91859 29 C 2 S Val( 2S) 1.01914 -0.07849 30 C 2 S Ryd( 3S) 0.00430 1.06917 31 C 2 S Ryd( 4S) 0.00017 1.85623 32 C 2 S Ryd( 5S) 0.00001 21.74307 33 C 2 px Val( 2p) 1.10253 0.06732 34 C 2 px Ryd( 4p) 0.00625 1.03690 35 C 2 px Ryd( 3p) 0.00027 0.77322 36 C 2 px Ryd( 5p) 0.00022 3.55725 37 C 2 py Val( 2p) 1.14455 0.06533 38 C 2 py Ryd( 4p) 0.00585 1.13043 39 C 2 py Ryd( 3p) 0.00030 0.54562 40 C 2 py Ryd( 5p) 0.00010 3.44992 41 C 2 pz Val( 2p) 0.95137 0.00877 42 C 2 pz Ryd( 4p) 0.00077 0.62430 43 C 2 pz Ryd( 3p) 0.00016 0.44931 44 C 2 pz Ryd( 5p) 0.00004 2.87308 45 C 2 dxy Ryd( 3d) 0.00102 1.94067 46 C 2 dxy Ryd( 4d) 0.00062 3.69875 47 C 2 dxz Ryd( 3d) 0.00065 1.31546 48 C 2 dxz Ryd( 4d) 0.00020 3.31342 49 C 2 dyz Ryd( 3d) 0.00061 1.17798 50 C 2 dyz Ryd( 4d) 0.00010 3.21939 51 C 2 dx2y2 Ryd( 3d) 0.00178 2.00076 52 C 2 dx2y2 Ryd( 4d) 0.00027 3.77894 53 C 2 dz2 Ryd( 3d) 0.00126 1.62148 54 C 2 dz2 Ryd( 4d) 0.00009 3.50505 55 C 3 S Cor( 1S) 1.99942 -10.01706 56 C 3 S Val( 2S) 0.75434 0.04686 57 C 3 S Ryd( 4S) 0.00368 1.26294 58 C 3 S Ryd( 3S) 0.00033 1.25658 59 C 3 S Ryd( 5S) 0.00004 21.75731 60 C 3 px Val( 2p) 0.84255 0.12844 61 C 3 px Ryd( 4p) 0.01468 1.41259 62 C 3 px Ryd( 3p) 0.00057 0.58243 63 C 3 px Ryd( 5p) 0.00016 2.47621 64 C 3 py Val( 2p) 0.82172 0.13263 65 C 3 py Ryd( 4p) 0.01298 1.49885 66 C 3 py Ryd( 3p) 0.00108 0.58198 67 C 3 py Ryd( 5p) 0.00033 2.42233 68 C 3 pz Val( 2p) 0.78410 0.04050 69 C 3 pz Ryd( 4p) 0.00182 0.97355 70 C 3 pz Ryd( 3p) 0.00050 0.38559 71 C 3 pz Ryd( 5p) 0.00028 2.54820 72 C 3 dxy Ryd( 4d) 0.00259 3.64549 73 C 3 dxy Ryd( 3d) 0.00003 3.33697 74 C 3 dxz Ryd( 4d) 0.00126 2.95162 75 C 3 dxz Ryd( 3d) 0.00009 2.47508 76 C 3 dyz Ryd( 4d) 0.00117 2.95360 77 C 3 dyz Ryd( 3d) 0.00003 2.55231 78 C 3 dx2y2 Ryd( 4d) 0.00168 3.68988 79 C 3 dx2y2 Ryd( 3d) 0.00010 3.48815 80 C 3 dz2 Ryd( 4d) 0.00034 3.09554 81 C 3 dz2 Ryd( 3d) 0.00033 2.87218 82 O 4 S Cor( 1S) 1.99976 -18.68110 83 O 4 S Val( 2S) 1.71440 -0.72044 84 O 4 S Ryd( 3S) 0.00115 1.50524 85 O 4 S Ryd( 4S) 0.00015 1.71911 86 O 4 S Ryd( 5S) 0.00000 49.72014 87 O 4 px Val( 2p) 1.59570 -0.12266 88 O 4 px Ryd( 3p) 0.00118 0.75121 89 O 4 px Ryd( 4p) 0.00007 1.64493 90 O 4 px Ryd( 5p) 0.00008 5.42913 91 O 4 py Val( 2p) 1.84494 -0.09869 92 O 4 py Ryd( 3p) 0.00389 0.76476 93 O 4 py Ryd( 4p) 0.00004 1.46827 94 O 4 py Ryd( 5p) 0.00001 5.20371 95 O 4 pz Val( 2p) 1.52326 -0.08793 96 O 4 pz Ryd( 3p) 0.00108 0.64753 97 O 4 pz Ryd( 4p) 0.00004 1.20585 98 O 4 pz Ryd( 5p) 0.00001 5.02723 99 O 4 dxy Ryd( 3d) 0.00631 2.02300 100 O 4 dxy Ryd( 4d) 0.00008 7.14464 101 O 4 dxz Ryd( 3d) 0.00516 1.75413 102 O 4 dxz Ryd( 4d) 0.00004 7.03457 103 O 4 dyz Ryd( 3d) 0.00037 1.67671 104 O 4 dyz Ryd( 4d) 0.00001 6.93816 105 O 4 dx2y2 Ryd( 3d) 0.00553 2.10665 106 O 4 dx2y2 Ryd( 4d) 0.00005 7.15643 107 O 4 dz2 Ryd( 3d) 0.00196 1.88073 108 O 4 dz2 Ryd( 4d) 0.00001 7.04929 109 O 5 S Cor( 1S) 1.99974 -18.72893 110 O 5 S Val( 2S) 1.70248 -0.72380 111 O 5 S Ryd( 3S) 0.00186 1.29195 112 O 5 S Ryd( 4S) 0.00030 1.73589 113 O 5 S Ryd( 5S) 0.00000 49.74248 114 O 5 px Val( 2p) 1.75762 -0.11409 115 O 5 px Ryd( 3p) 0.00280 0.96269 116 O 5 px Ryd( 4p) 0.00058 1.55662 117 O 5 px Ryd( 5p) 0.00000 5.36162 118 O 5 py Val( 2p) 1.58656 -0.14138 119 O 5 py Ryd( 3p) 0.00138 0.68939 120 O 5 py Ryd( 4p) 0.00025 1.39107 121 O 5 py Ryd( 5p) 0.00010 5.44908 122 O 5 pz Val( 2p) 1.68544 -0.11913 123 O 5 pz Ryd( 3p) 0.00229 0.58852 124 O 5 pz Ryd( 4p) 0.00032 1.17720 125 O 5 pz Ryd( 5p) 0.00001 5.08716 126 O 5 dxy Ryd( 3d) 0.00437 1.96755 127 O 5 dxy Ryd( 4d) 0.00006 7.12662 128 O 5 dxz Ryd( 3d) 0.00028 1.62264 129 O 5 dxz Ryd( 4d) 0.00001 6.93621 130 O 5 dyz Ryd( 3d) 0.00439 1.73692 131 O 5 dyz Ryd( 4d) 0.00004 7.00596 132 O 5 dx2y2 Ryd( 3d) 0.00565 2.21803 133 O 5 dx2y2 Ryd( 4d) 0.00005 7.25791 134 O 5 dz2 Ryd( 3d) 0.00214 1.94612 135 O 5 dz2 Ryd( 4d) 0.00003 7.08172 136 H 6 S Val( 1S) 0.50900 0.25673 137 H 6 S Ryd( 3S) 0.00284 2.17972 138 H 6 S Ryd( 2S) 0.00010 1.70552 139 H 6 px Ryd( 2p) 0.00117 3.57370 140 H 6 py Ryd( 2p) 0.00024 2.41174 141 H 6 pz Ryd( 2p) 0.00029 2.22211 142 H 7 S Val( 1S) 0.80584 0.16500 143 H 7 S Ryd( 2S) 0.00149 1.05528 144 H 7 S Ryd( 3S) 0.00014 2.13521 145 H 7 px Ryd( 2p) 0.00012 2.64836 146 H 7 py Ryd( 2p) 0.00037 2.94669 147 H 7 pz Ryd( 2p) 0.00020 1.97329 148 C 8 S Cor( 1S) 1.99939 -10.03422 149 C 8 S Val( 2S) 0.76214 0.02675 150 C 8 S Ryd( 4S) 0.00361 1.23298 151 C 8 S Ryd( 3S) 0.00029 1.14495 152 C 8 S Ryd( 5S) 0.00005 21.83044 153 C 8 px Val( 2p) 0.81951 0.12154 154 C 8 px Ryd( 4p) 0.01486 1.40465 155 C 8 px Ryd( 3p) 0.00049 0.59265 156 C 8 px Ryd( 5p) 0.00016 2.51577 157 C 8 py Val( 2p) 0.83787 0.10972 158 C 8 py Ryd( 4p) 0.01066 1.52176 159 C 8 py Ryd( 3p) 0.00112 0.60489 160 C 8 py Ryd( 5p) 0.00034 2.33213 161 C 8 pz Val( 2p) 0.77402 0.02486 162 C 8 pz Ryd( 4p) 0.00181 0.95711 163 C 8 pz Ryd( 3p) 0.00052 0.38127 164 C 8 pz Ryd( 5p) 0.00028 2.53718 165 C 8 dxy Ryd( 4d) 0.00265 3.65684 166 C 8 dxy Ryd( 3d) 0.00004 3.36597 167 C 8 dxz Ryd( 4d) 0.00150 2.96284 168 C 8 dxz Ryd( 3d) 0.00009 2.49405 169 C 8 dyz Ryd( 4d) 0.00098 2.86921 170 C 8 dyz Ryd( 3d) 0.00003 2.54901 171 C 8 dx2y2 Ryd( 4d) 0.00141 3.67034 172 C 8 dx2y2 Ryd( 3d) 0.00010 3.46872 173 C 8 dz2 Ryd( 4d) 0.00036 3.07018 174 C 8 dz2 Ryd( 3d) 0.00032 2.89653 175 O 9 S Cor( 1S) 1.99973 -18.75485 176 O 9 S Val( 2S) 1.67859 -0.74871 177 O 9 S Ryd( 3S) 0.00218 1.22959 178 O 9 S Ryd( 4S) 0.00027 1.68551 179 O 9 S Ryd( 5S) 0.00000 49.80295 180 O 9 px Val( 2p) 1.65502 -0.14337 181 O 9 px Ryd( 3p) 0.00247 0.92162 182 O 9 px Ryd( 4p) 0.00051 1.67114 183 O 9 px Ryd( 5p) 0.00001 5.37363 184 O 9 py Val( 2p) 1.63061 -0.16925 185 O 9 py Ryd( 3p) 0.00141 0.66914 186 O 9 py Ryd( 4p) 0.00021 1.42266 187 O 9 py Ryd( 5p) 0.00009 5.23701 188 O 9 pz Val( 2p) 1.73400 -0.14987 189 O 9 pz Ryd( 3p) 0.00224 0.54987 190 O 9 pz Ryd( 4p) 0.00028 1.28431 191 O 9 pz Ryd( 5p) 0.00001 4.95857 192 O 9 dxy Ryd( 3d) 0.00550 1.98056 193 O 9 dxy Ryd( 4d) 0.00004 7.11776 194 O 9 dxz Ryd( 3d) 0.00030 1.59235 195 O 9 dxz Ryd( 4d) 0.00001 6.91338 196 O 9 dyz Ryd( 3d) 0.00432 1.69677 197 O 9 dyz Ryd( 4d) 0.00004 6.96392 198 O 9 dx2y2 Ryd( 3d) 0.00569 2.16972 199 O 9 dx2y2 Ryd( 4d) 0.00004 7.20823 200 O 9 dz2 Ryd( 3d) 0.00293 1.92502 201 O 9 dz2 Ryd( 4d) 0.00002 7.05079 202 O 10 S Cor( 1S) 1.99976 -18.69466 203 O 10 S Val( 2S) 1.70964 -0.73649 204 O 10 S Ryd( 3S) 0.00130 1.58290 205 O 10 S Ryd( 4S) 0.00012 1.59990 206 O 10 S Ryd( 5S) 0.00000 49.70846 207 O 10 px Val( 2p) 1.57080 -0.14328 208 O 10 px Ryd( 3p) 0.00094 0.76045 209 O 10 px Ryd( 4p) 0.00008 1.52441 210 O 10 px Ryd( 5p) 0.00008 5.54247 211 O 10 py Val( 2p) 1.86802 -0.11128 212 O 10 py Ryd( 3p) 0.00415 0.78556 213 O 10 py Ryd( 4p) 0.00004 1.36081 214 O 10 py Ryd( 5p) 0.00001 5.21982 215 O 10 pz Val( 2p) 1.50294 -0.10263 216 O 10 pz Ryd( 3p) 0.00094 0.65506 217 O 10 pz Ryd( 4p) 0.00004 1.12643 218 O 10 pz Ryd( 5p) 0.00001 5.06373 219 O 10 dxy Ryd( 3d) 0.00628 1.96583 220 O 10 dxy Ryd( 4d) 0.00009 7.13370 221 O 10 dxz Ryd( 3d) 0.00551 1.75228 222 O 10 dxz Ryd( 4d) 0.00004 7.03049 223 O 10 dyz Ryd( 3d) 0.00014 1.64988 224 O 10 dyz Ryd( 4d) 0.00001 6.90983 225 O 10 dx2y2 Ryd( 3d) 0.00591 2.14785 226 O 10 dx2y2 Ryd( 4d) 0.00003 7.14193 227 O 10 dz2 Ryd( 3d) 0.00203 1.86692 228 O 10 dz2 Ryd( 4d) 0.00001 7.03191 229 H 11 S Val( 1S) 0.80337 0.16234 230 H 11 S Ryd( 2S) 0.00161 1.06843 231 H 11 S Ryd( 3S) 0.00014 2.11407 232 H 11 px Ryd( 2p) 0.00016 2.69500 233 H 11 py Ryd( 2p) 0.00033 2.89553 234 H 11 pz Ryd( 2p) 0.00022 1.97244 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom O 4 Population inversion found on atom H 6 Population inversion found on atom C 8 Population inversion found on atom O 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.28050 1.99901 4.25766 0.02383 6.28050 C 2 -0.24162 1.99901 4.21759 0.02501 6.24162 C 3 0.75380 1.99942 3.20270 0.04407 5.24620 O 4 -0.70527 1.99976 6.67830 0.02721 8.70527 O 5 -0.75874 1.99974 6.73211 0.02689 8.75874 H 6 0.48636 0.00000 0.50900 0.00464 0.51364 H 7 0.19184 0.00000 0.80584 0.00232 0.80816 C 8 0.76539 1.99939 3.19354 0.04167 5.23461 O 9 -0.72652 1.99973 6.69822 0.02857 8.72652 O 10 -0.67892 1.99976 6.65140 0.02776 8.67892 H 11 0.19418 0.00000 0.80337 0.00245 0.80582 ======================================================================= * Total * -1.00000 15.99583 43.74974 0.25443 60.00000 Natural Population -------------------------------------------------------- Core 15.99583 ( 99.9740% of 16) Valence 43.74974 ( 99.4312% of 44) Natural Minimal Basis 59.74557 ( 99.5760% of 60) Natural Rydberg Basis 0.25443 ( 0.4240% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.25)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.02)2p( 3.20)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.75)2p( 2.45)4p( 0.03)4d( 0.01) O 4 [core]2S( 1.71)2p( 4.96)3p( 0.01)3d( 0.02) O 5 [core]2S( 1.70)2p( 5.03)3p( 0.01)3d( 0.02) H 6 1S( 0.51) H 7 1S( 0.81) C 8 [core]2S( 0.76)2p( 2.43)4p( 0.03)4d( 0.01) O 9 [core]2S( 1.68)2p( 5.02)3p( 0.01)3d( 0.02) O 10 [core]2S( 1.71)2p( 4.94)3p( 0.01)3d( 0.02) H 11 1S( 0.80) 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 56.96266 3.03734 8 14 0 8 8 6 0.87 2(2) 1.90 56.24664 3.75336 8 15 0 7 7 6 1.20 3(3) 1.90 56.86428 3.13572 8 14 0 8 8 6 0.87 4(4) 1.90 57.14865 2.85135 8 13 0 9 7 5 0.87 5(5) 1.90 57.08004 2.91996 8 14 0 8 8 6 0.87 6(6) 1.90 57.08004 2.91996 8 14 0 8 8 6 0.87 7(7) 1.90 56.81567 3.18433 8 14 0 8 8 6 0.87 8(8) 1.90 57.09881 2.90119 8 13 0 9 7 5 0.87 9(9) 1.90 56.96266 3.03734 8 14 0 8 8 6 0.87 10(1) 1.80 58.33565 1.66435 8 13 0 9 3 3 0.60 11(2) 1.80 58.55141 1.44859 8 13 0 9 3 3 0.29 12(3) 1.80 58.13473 1.86527 8 14 0 8 3 4 0.56 13(4) 1.80 58.28172 1.71828 8 14 0 8 3 4 0.29 14(5) 1.80 58.28712 1.71288 8 13 0 9 3 3 0.56 15(6) 1.80 58.28172 1.71828 8 14 0 8 3 4 0.29 16(7) 1.80 58.28712 1.71288 8 13 0 9 3 3 0.56 17(8) 1.80 58.28172 1.71828 8 14 0 8 3 4 0.29 18(9) 1.80 58.28712 1.71288 8 13 0 9 3 3 0.56 19(1) 1.70 58.55290 1.44710 8 13 0 9 1 3 0.29 20(2) 1.70 58.40591 1.59409 8 13 0 9 1 3 0.56 21(3) 1.70 58.55290 1.44710 8 13 0 9 1 3 0.29 22(1) 1.60 58.24238 1.75762 8 12 0 10 0 3 0.46 23(2) 1.60 58.24238 1.75762 8 12 0 10 0 3 0.46 24(1) 1.50 57.33342 2.66658 8 10 0 12 0 3 0.60 25(2) 1.50 57.33342 2.66658 8 10 0 12 0 3 0.60 26(1) 1.70 58.55290 1.44710 8 13 0 9 1 3 0.29 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99583 ( 99.974% of 16) Valence Lewis 42.55707 ( 96.721% of 44) ================== ============================ Total Lewis 58.55290 ( 97.588% of 60) ----------------------------------------------------- Valence non-Lewis 1.30509 ( 2.175% of 60) Rydberg non-Lewis 0.14200 ( 0.237% of 60) ================== ============================ Total non-Lewis 1.44710 ( 2.412% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98796) BD ( 1) C 1 - C 2 ( 50.27%) 0.7090* C 1 s( 40.76%)p 1.45( 59.11%)d 0.00( 0.13%) -0.0000 0.6373 -0.0380 -0.0010 -0.0003 -0.7679 0.0268 0.0077 -0.0045 -0.0122 0.0221 -0.0014 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0012 0.0000 0.0000 0.0000 0.0000 0.0229 0.0105 -0.0258 0.0007 ( 49.73%) 0.7052* C 2 s( 40.41%)p 1.47( 59.46%)d 0.00( 0.14%) -0.0000 0.6344 -0.0402 -0.0015 -0.0002 0.7635 -0.0307 -0.0073 0.0046 0.1015 0.0175 -0.0025 0.0012 0.0000 0.0000 0.0000 0.0000 0.0078 0.0019 0.0000 0.0000 0.0000 0.0000 0.0221 0.0105 -0.0264 0.0007 2. (1.89983) BD ( 2) C 1 - C 2 ( 51.34%) 0.7165* C 1 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 0.9995 0.0212 0.0089 0.0019 0.0000 0.0000 -0.0157 -0.0095 0.0061 -0.0023 0.0000 0.0000 0.0000 0.0000 ( 48.66%) 0.6975* C 2 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 0.9996 0.0185 0.0091 0.0015 0.0000 0.0000 0.0166 0.0104 0.0063 -0.0003 0.0000 0.0000 0.0000 0.0000 3. (1.98442) BD ( 1) C 1 - C 8 ( 52.13%) 0.7220* C 1 s( 31.66%)p 2.15( 68.23%)d 0.00( 0.11%) -0.0000 0.5626 0.0110 0.0002 0.0012 0.4551 -0.0192 -0.0019 -0.0052 0.6889 0.0060 -0.0108 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0203 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0006 -0.0191 0.0000 ( 47.87%) 0.6919* C 8 s( 36.04%)p 1.77( 63.90%)d 0.00( 0.06%) 0.0002 0.5996 0.0290 -0.0014 0.0019 -0.5009 0.0192 0.0125 0.0025 -0.6225 -0.0015 0.0098 0.0011 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0011 -0.0002 0.0098 4. (1.97443) BD ( 1) C 1 - H 11 ( 59.75%) 0.7730* C 1 s( 27.62%)p 2.62( 72.32%)d 0.00( 0.06%) -0.0005 0.5251 0.0208 0.0016 -0.0011 0.4460 0.0002 -0.0006 -0.0023 -0.7240 -0.0077 -0.0057 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0030 -0.0112 -0.0045 ( 40.25%) 0.6344* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0004 -0.0103 0.0172 0.0000 5. (1.98372) BD ( 1) C 2 - C 3 ( 53.12%) 0.7288* C 2 s( 32.14%)p 2.11( 67.76%)d 0.00( 0.10%) -0.0000 0.5668 0.0131 0.0003 0.0012 -0.5513 0.0165 0.0035 0.0053 0.6109 0.0120 -0.0104 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0014 -0.0179 0.0000 ( 46.88%) 0.6847* C 3 s( 34.39%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0002 0.5856 0.0307 -0.0025 0.0021 0.5954 0.0165 -0.0139 -0.0023 -0.5481 0.0037 0.0083 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0033 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0002 -0.0006 0.0098 6. (1.97484) BD ( 1) C 2 - H 7 ( 59.62%) 0.7721* C 2 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.07%) 0.0005 -0.5241 -0.0186 -0.0019 0.0011 0.3297 -0.0038 -0.0011 -0.0024 0.7845 0.0086 0.0055 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0187 0.0067 0.0113 0.0045 ( 40.38%) 0.6354* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0003 -0.0073 -0.0186 0.0000 7. (1.99485) BD ( 1) C 3 - O 4 ( 35.26%) 0.5938* C 3 s( 33.64%)p 1.97( 66.26%)d 0.00( 0.10%) 0.0000 0.5795 -0.0242 0.0050 -0.0023 -0.7793 0.0559 0.0078 0.0034 -0.2279 -0.0074 0.0096 0.0012 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0075 -0.0141 0.0035 ( 64.74%) 0.8046* O 4 s( 39.21%)p 1.54( 60.31%)d 0.01( 0.48%) 0.0000 0.6260 -0.0160 0.0024 -0.0001 0.7323 -0.0204 -0.0023 -0.0022 0.2574 -0.0100 0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0386 0.0030 0.0000 0.0000 0.0000 0.0000 0.0470 0.0035 -0.0332 -0.0025 8. (1.97153) BD ( 2) C 3 - O 4 ( 27.19%) 0.5214* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9979 0.0424 0.0212 0.0176 0.0000 0.0000 -0.0365 -0.0038 -0.0173 -0.0036 0.0000 0.0000 0.0000 0.0000 ( 72.81%) 0.8533* O 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 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 0.9983 -0.0059 0.0038 -0.0011 0.0000 0.0000 0.0564 0.0005 0.0145 0.0011 0.0000 0.0000 0.0000 0.0000 9. (1.99539) BD ( 1) C 3 - O 5 ( 34.17%) 0.5846* C 3 s( 31.77%)p 2.14( 68.12%)d 0.00( 0.11%) -0.0000 0.5635 -0.0160 -0.0004 -0.0016 0.1858 0.0078 -0.0067 -0.0011 0.8021 -0.0550 -0.0085 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0068 -0.0126 0.0070 ( 65.83%) 0.8113* O 5 s( 35.30%)p 1.82( 64.28%)d 0.01( 0.42%) -0.0000 0.5941 -0.0096 0.0014 -0.0002 -0.2447 0.0136 0.0037 -0.0006 -0.7631 0.0201 -0.0002 0.0025 0.0000 0.0000 0.0000 0.0000 0.0242 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0516 -0.0032 -0.0299 -0.0030 10. (1.97432) BD ( 1) H 6 - O 9 ( 17.48%) 0.4181* H 6 s( 99.86%)p 0.00( 0.14%) -0.9991 -0.0198 0.0016 -0.0372 -0.0040 0.0000 ( 82.52%) 0.9084* O 9 s( 24.90%)p 3.00( 74.77%)d 0.01( 0.32%) 0.0003 -0.4990 0.0079 -0.0025 0.0002 0.8644 -0.0078 -0.0142 -0.0006 0.0026 0.0146 -0.0044 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0393 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0310 -0.0001 0.0269 -0.0019 11. (1.99580) BD ( 1) C 8 - O 9 ( 33.52%) 0.5790* C 8 s( 30.28%)p 2.30( 69.61%)d 0.00( 0.11%) -0.0001 0.5501 -0.0125 -0.0013 -0.0011 -0.3055 0.0014 0.0084 0.0013 0.7745 0.0516 -0.0074 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0059 -0.0129 0.0069 ( 66.48%) 0.8153* O 9 s( 34.85%)p 1.86( 64.75%)d 0.01( 0.40%) -0.0000 0.5902 -0.0096 0.0022 -0.0000 0.3404 -0.0166 -0.0024 0.0008 -0.7288 0.0147 0.0002 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0330 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0026 -0.0302 -0.0026 12. (1.99496) BD ( 1) C 8 - O 10 ( 35.24%) 0.5936* C 8 s( 33.49%)p 1.98( 66.41%)d 0.00( 0.10%) 0.0000 0.5780 -0.0287 0.0044 -0.0027 0.8076 0.0538 -0.0083 -0.0030 -0.0933 0.0154 0.0080 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0011 0.0000 0.0000 0.0000 0.0000 0.0241 -0.0084 -0.0145 0.0034 ( 64.76%) 0.8047* O 10 s( 39.81%)p 1.50( 59.70%)d 0.01( 0.50%) 0.0000 0.6307 -0.0171 -0.0030 -0.0000 -0.7626 0.0209 0.0015 0.0025 0.1223 -0.0058 0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0581 0.0044 -0.0338 -0.0025 13. (1.97455) BD ( 2) C 8 - O 10 ( 27.99%) 0.5291* C 8 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 -0.0409 0.0203 0.0183 0.0000 0.0000 0.0393 0.0042 -0.0094 -0.0021 0.0000 0.0000 0.0000 0.0000 ( 72.01%) 0.8486* O 10 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9982 -0.0067 0.0035 -0.0011 0.0000 0.0000 -0.0590 -0.0007 0.0053 0.0009 0.0000 0.0000 0.0000 0.0000 14. (1.99901) CR ( 1) C 1 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 -0.0003 -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 15. (1.99901) CR ( 1) C 2 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 -0.0004 -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 16. (1.99942) CR ( 1) C 3 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 0.0001 -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 17. (1.99976) CR ( 1) O 4 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 18. (1.99974) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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. (1.99940) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -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 20. (1.99973) CR ( 1) O 9 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 0.0001 -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. (1.99975) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 22. (1.98050) LP ( 1) O 4 s( 60.76%)p 0.64( 39.16%)d 0.00( 0.08%) -0.0004 0.7794 0.0092 -0.0012 0.0000 -0.5920 0.0052 -0.0007 -0.0039 -0.2026 0.0010 0.0001 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0005 0.0156 0.0006 23. (1.88648) LP ( 2) O 4 s( 0.01%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0001 -0.0040 0.0058 0.0032 -0.0000 -0.3281 -0.0009 0.0002 -0.0001 0.9429 0.0154 -0.0018 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0453 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0012 0.0007 0.0001 24. (1.96214) LP ( 1) O 5 s( 45.37%)p 1.20( 54.52%)d 0.00( 0.11%) -0.0001 0.6734 0.0116 -0.0041 0.0001 -0.3672 -0.0109 0.0003 -0.0001 0.6405 -0.0042 0.0069 0.0039 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0189 0.0011 0.0138 0.0001 25. (1.76325) LP ( 2) O 5 s( 19.30%)p 4.17( 80.48%)d 0.01( 0.21%) 0.0002 0.4393 -0.0078 0.0053 -0.0001 0.8953 0.0039 -0.0164 -0.0003 0.0527 -0.0106 -0.0029 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0011 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0023 -0.0175 0.0026 26. (1.69024) LP ( 3) O 5 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 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 0.9986 0.0103 0.0112 -0.0010 0.0000 0.0000 0.0057 -0.0014 -0.0507 0.0004 0.0000 0.0000 0.0000 0.0000 27. (1.96561) LP ( 1) O 9 s( 40.21%)p 1.48( 59.66%)d 0.00( 0.13%) -0.0001 0.6339 0.0138 -0.0039 0.0001 0.3629 0.0095 -0.0030 0.0006 0.6817 0.0011 0.0063 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0018 0.0000 0.0000 0.0000 0.0000 0.0207 0.0007 0.0159 -0.0000 28. (1.73884) LP ( 2) O 9 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 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 0.9986 0.0141 0.0094 -0.0010 0.0000 0.0000 -0.0063 0.0011 -0.0495 0.0005 0.0000 0.0000 0.0000 0.0000 29. (1.98105) LP ( 1) O 10 s( 60.17%)p 0.66( 39.75%)d 0.00( 0.08%) -0.0004 0.7756 0.0098 0.0015 0.0000 0.6232 -0.0048 0.0006 0.0042 -0.0953 -0.0000 0.0002 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 -0.0006 0.0160 0.0006 30. (1.88237) LP ( 2) O 10 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0001 -0.0036 0.0056 -0.0020 -0.0000 0.1553 -0.0012 0.0001 0.0003 0.9861 0.0157 -0.0018 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0539 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0002 0.0005 0.0001 31. (0.00642) RY*( 1) C 1 s( 0.45%)p99.99( 91.06%)d18.78( 8.49%) 0.0000 0.0047 -0.0468 0.0480 0.0021 0.0124 0.6834 0.0307 -0.0125 0.0165 -0.6606 0.0751 0.0056 0.0000 0.0000 0.0000 0.0000 0.1275 -0.2318 0.0000 0.0000 0.0000 0.0000 0.1113 -0.0415 0.0189 -0.0206 32. (0.00458) RY*( 2) C 1 s( 12.46%)p 6.71( 83.60%)d 0.32( 3.94%) 0.0000 0.0178 0.3437 0.0786 -0.0010 -0.0495 -0.6316 -0.0229 0.1291 0.0015 -0.6355 0.0707 -0.0922 -0.0000 -0.0000 -0.0000 -0.0000 0.0462 -0.1253 -0.0000 -0.0000 -0.0000 -0.0000 -0.1235 0.0259 0.0627 -0.0413 33. (0.00201) RY*( 3) C 1 s( 67.99%)p 0.25( 17.30%)d 0.22( 14.71%) 0.0000 -0.0000 0.8163 -0.1163 0.0019 -0.0354 0.3173 -0.1817 0.0026 0.0083 0.1899 -0.0396 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0355 0.0000 0.0000 0.0000 0.0000 -0.3716 0.0168 -0.0330 0.0772 34. (0.00082) RY*( 4) C 1 s( 0.00%)p 1.00( 1.80%)d54.66( 98.20%) 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 0.0116 -0.0569 0.1205 0.0085 0.0000 0.0000 0.6505 -0.3298 -0.6094 0.2806 0.0000 0.0000 0.0000 0.0000 35. (0.00049) RY*( 5) C 1 s( 0.00%)p 1.00( 89.92%)d 0.11( 10.08%) 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 -0.0214 0.9125 0.0376 0.2544 0.0000 0.0000 -0.1762 0.0020 -0.2641 -0.0006 0.0000 0.0000 0.0000 0.0000 36. (0.00048) RY*( 6) C 1 s( 15.89%)p 1.70( 27.07%)d 3.59( 57.04%) -0.0000 0.0019 0.3559 0.1788 -0.0157 0.0025 0.0068 0.1547 0.3524 -0.0051 0.0476 -0.2755 0.2106 0.0000 0.0000 0.0000 0.0000 0.2118 0.2356 0.0000 0.0000 0.0000 0.0000 0.6495 -0.2124 -0.0231 -0.0505 37. (0.00030) RY*( 7) C 1 s( 3.28%)p10.77( 35.30%)d18.74( 61.42%) 0.0000 -0.0033 -0.0930 0.1553 -0.0042 -0.0017 0.0577 -0.3829 0.0536 0.0075 -0.2463 -0.3731 0.0179 -0.0000 -0.0000 -0.0000 -0.0000 -0.6048 0.3850 -0.0000 -0.0000 -0.0000 -0.0000 -0.0823 -0.1818 -0.2390 0.0568 38. (0.00025) RY*( 8) C 1 s( 0.00%)p 1.00( 25.42%)d 2.93( 74.58%) 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 -0.0013 0.2384 0.4324 0.1021 0.0000 0.0000 0.5951 0.2139 0.5881 0.0087 0.0000 0.0000 0.0000 0.0000 39. (0.00023) RY*( 9) C 1 s( 27.37%)p 0.21( 5.69%)d 2.45( 66.94%) 0.0000 0.0163 -0.0447 0.5201 0.0310 -0.0112 0.0757 -0.1778 -0.0754 -0.0041 0.0554 -0.0466 -0.0921 0.0000 0.0000 0.0000 0.0000 0.2199 0.2529 0.0000 0.0000 0.0000 0.0000 -0.2412 -0.1247 0.5913 -0.3657 40. (0.00010) RY*(10) C 1 s( 3.01%)p19.14( 57.53%)d13.13( 39.47%) 0.0000 0.0111 0.1577 -0.0389 0.0596 0.0104 -0.0105 -0.3830 -0.2404 0.0075 0.0636 0.3827 -0.4690 0.0000 0.0000 0.0000 0.0000 -0.2476 -0.0303 0.0000 0.0000 0.0000 0.0000 0.5490 -0.0194 0.1752 0.0011 41. (0.00007) RY*(11) C 1 s( 3.97%)p 9.47( 37.59%)d14.72( 58.44%) 42. (0.00005) RY*(12) C 1 s( 0.00%)p 1.00( 1.95%)d50.33( 98.05%) 43. (0.00005) RY*(13) C 1 s( 7.32%)p 6.44( 47.16%)d 6.22( 45.52%) 44. (0.00002) RY*(14) C 1 s( 21.74%)p 2.37( 51.53%)d 1.23( 26.73%) 45. (0.00000) RY*(15) C 1 s( 29.64%)p 1.65( 48.80%)d 0.73( 21.57%) 46. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 78.95%)d 0.27( 21.05%) 47. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 48. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.50%)d39.01( 97.50%) 49. (0.00000) RY*(19) C 1 s( 93.96%)p 0.04( 3.49%)d 0.03( 2.55%) 50. (0.00001) RY*(20) C 1 s( 5.58%)p 8.36( 46.68%)d 8.55( 47.73%) 51. (0.00001) RY*(21) C 1 s( 2.48%)p17.21( 42.64%)d22.15( 54.88%) 52. (0.00000) RY*(22) C 1 s( 4.83%)p 1.02( 4.90%)d18.71( 90.27%) 53. (0.00691) RY*( 1) C 2 s( 1.63%)p55.54( 90.77%)d 4.65( 7.59%) -0.0000 -0.0039 0.1203 -0.0430 -0.0012 0.0217 0.6166 0.0540 -0.0186 -0.0127 0.7205 -0.0647 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0958 -0.1873 0.0000 0.0000 0.0000 0.0000 -0.1477 0.0955 -0.0176 0.0207 54. (0.00477) RY*( 2) C 2 s( 7.94%)p11.08( 87.98%)d 0.51( 4.08%) 0.0000 0.0185 0.2675 0.0865 -0.0009 0.0460 0.6955 0.0071 -0.1021 0.0125 -0.6046 0.0771 -0.1086 0.0000 0.0000 0.0000 0.0000 -0.0813 0.1334 0.0000 0.0000 0.0000 0.0000 -0.1039 -0.0228 0.0573 -0.0426 55. (0.00229) RY*( 3) C 2 s( 72.60%)p 0.20( 14.60%)d 0.18( 12.80%) -0.0000 0.0026 0.8469 -0.0932 0.0009 0.0372 -0.3253 0.1770 -0.0225 0.0116 0.0784 0.0175 -0.0198 0.0000 0.0000 0.0000 0.0000 -0.0979 0.0668 0.0000 0.0000 0.0000 0.0000 -0.3271 -0.0004 -0.0222 0.0804 56. (0.00090) RY*( 4) C 2 s( 0.00%)p 1.00( 5.61%)d16.83( 94.39%) 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 -0.0054 -0.1720 -0.1558 -0.0473 0.0000 0.0000 0.4890 -0.2703 0.7308 -0.3126 0.0000 0.0000 0.0000 0.0000 57. (0.00051) RY*( 5) C 2 s( 14.91%)p 1.56( 23.31%)d 4.14( 61.78%) -0.0000 0.0031 0.3551 0.1505 -0.0194 -0.0022 0.0187 -0.1865 -0.3550 -0.0086 0.0471 -0.2205 0.1450 0.0000 0.0000 0.0000 0.0000 -0.0809 -0.2073 0.0000 0.0000 0.0000 0.0000 0.7442 -0.1128 -0.0075 -0.0404 58. (0.00044) RY*( 6) C 2 s( 0.00%)p 1.00( 88.25%)d 0.13( 11.75%) 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 -0.0216 0.9012 0.0370 0.2616 0.0000 0.0000 0.3202 -0.0814 -0.0423 -0.0811 0.0000 0.0000 0.0000 0.0000 59. (0.00034) RY*( 7) C 2 s( 2.33%)p16.98( 39.62%)d24.87( 58.04%) 0.0000 -0.0025 -0.0288 0.1489 -0.0177 0.0010 -0.0434 0.3834 -0.1121 0.0081 -0.2310 -0.4258 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 0.5389 -0.4460 -0.0000 -0.0000 -0.0000 -0.0000 -0.1711 -0.1225 -0.2161 0.0130 60. (0.00032) RY*( 8) C 2 s( 0.00%)p 1.00( 19.48%)d 4.13( 80.52%) 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 -0.0027 -0.2202 -0.3767 -0.0665 0.0000 0.0000 0.7056 0.1790 -0.5226 0.0462 0.0000 0.0000 0.0000 0.0000 61. (0.00023) RY*( 9) C 2 s( 26.73%)p 0.15( 3.88%)d 2.60( 69.39%) 0.0000 0.0165 -0.0287 0.5140 0.0440 0.0126 -0.0802 0.1522 0.0663 -0.0033 0.0466 -0.0126 -0.0481 0.0000 0.0000 0.0000 0.0000 -0.2966 -0.3140 0.0000 0.0000 0.0000 0.0000 -0.1510 -0.0230 0.5998 -0.3524 62. (0.00010) RY*(10) C 2 s( 1.55%)p39.82( 61.60%)d23.83( 36.86%) 63. (0.00007) RY*(11) C 2 s( 2.95%)p13.10( 38.72%)d19.74( 58.33%) 64. (0.00005) RY*(12) C 2 s( 0.00%)p 1.00( 2.78%)d34.98( 97.22%) 65. (0.00005) RY*(13) C 2 s( 12.99%)p 3.07( 39.91%)d 3.63( 47.10%) 66. (0.00002) RY*(14) C 2 s( 16.65%)p 3.75( 62.49%)d 1.25( 20.86%) 67. (0.00001) RY*(15) C 2 s( 4.37%)p 2.87( 12.51%)d19.04( 83.12%) 68. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 84.02%)d 0.19( 15.98%) 69. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 70. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 71. (0.00001) RY*(19) C 2 s( 40.35%)p 0.67( 27.06%)d 0.81( 32.59%) 72. (0.00000) RY*(20) C 2 s( 93.22%)p 0.02( 1.53%)d 0.06( 5.25%) 73. (0.00001) RY*(21) C 2 s( 0.84%)p90.97( 76.15%)d27.49( 23.01%) 74. (0.00000) RY*(22) C 2 s( 0.88%)p22.89( 20.23%)d89.30( 78.89%) 75. (0.01680) RY*( 1) C 3 s( 0.68%)p99.99( 98.57%)d 1.11( 0.75%) -0.0000 0.0116 0.0806 0.0051 -0.0127 -0.0266 -0.7247 0.0503 0.0110 -0.0415 -0.6722 0.0435 0.0395 -0.0000 -0.0000 -0.0000 -0.0000 0.0457 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0687 0.0129 -0.0192 -0.0138 76. (0.01015) RY*( 2) C 3 s( 15.65%)p 4.89( 76.52%)d 0.50( 7.83%) 0.0000 0.0511 0.3876 -0.0551 -0.0237 -0.0361 -0.5800 -0.0297 0.0268 0.0380 0.6401 0.0838 -0.0879 0.0000 0.0000 0.0000 0.0000 -0.2448 0.0263 0.0000 0.0000 0.0000 0.0000 0.1021 -0.0112 0.0493 0.0686 77. (0.00360) RY*( 3) C 3 s( 12.60%)p 2.66( 33.55%)d 4.27( 53.85%) -0.0000 0.0107 0.2685 0.2304 -0.0273 0.0102 -0.0811 0.2728 -0.1022 -0.0101 0.1857 -0.4254 0.1685 0.0000 0.0000 0.0000 0.0000 0.6973 -0.0291 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0244 -0.1625 -0.1404 78. (0.00280) RY*( 4) C 3 s( 0.00%)p 1.00( 1.35%)d73.33( 98.65%) 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 0.0337 0.0745 0.0819 -0.0075 0.0000 0.0000 0.7152 0.1460 0.6721 0.0446 0.0000 0.0000 0.0000 0.0000 79. (0.00137) RY*( 5) C 3 s( 3.83%)p 1.15( 4.42%)d23.97( 91.76%) 0.0000 -0.0038 0.0288 0.1831 0.0625 0.0205 0.0248 0.1018 -0.0689 0.0186 -0.1097 0.0626 -0.1082 0.0000 0.0000 0.0000 0.0000 0.0072 0.0032 0.0000 0.0000 0.0000 0.0000 0.9292 -0.0675 -0.1006 -0.1985 80. (0.00097) RY*( 6) C 3 s( 0.00%)p 1.00( 47.92%)d 1.09( 52.08%) 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 -0.0450 0.5974 0.2269 0.2624 0.0000 0.0000 -0.4879 -0.2200 0.4708 0.1128 0.0000 0.0000 0.0000 0.0000 81. (0.00055) RY*( 7) C 3 s( 61.95%)p 0.51( 31.48%)d 0.11( 6.57%) -0.0000 -0.0172 0.7729 -0.1443 0.0315 -0.0251 0.3021 -0.1162 0.2194 0.0149 -0.2727 -0.2671 0.1237 0.0000 0.0000 0.0000 0.0000 -0.2331 -0.0569 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0032 0.0210 0.0757 82. (0.00031) RY*( 8) C 3 s( 26.76%)p 2.33( 62.25%)d 0.41( 10.99%) 0.0000 -0.0139 0.3860 0.3424 -0.0349 -0.0031 0.1559 -0.0542 -0.2870 0.0100 -0.0568 0.7034 -0.1214 0.0000 0.0000 0.0000 0.0000 0.1524 -0.0277 0.0000 0.0000 0.0000 0.0000 -0.2072 -0.1616 -0.0939 -0.0898 83. (0.00009) RY*( 9) C 3 s( 14.02%)p 1.50( 21.07%)d 4.63( 64.90%) 84. (0.00007) RY*(10) C 3 s( 27.65%)p 2.18( 60.32%)d 0.43( 12.03%) 85. (0.00006) RY*(11) C 3 s( 0.00%)p 1.00( 68.24%)d 0.47( 31.76%) 86. (0.00003) RY*(12) C 3 s( 24.77%)p 1.87( 46.36%)d 1.17( 28.87%) 87. (0.00001) RY*(13) C 3 s( 65.28%)p 0.45( 29.06%)d 0.09( 5.66%) 88. (0.00001) RY*(14) C 3 s( 8.92%)p 9.48( 84.61%)d 0.72( 6.47%) 89. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 91.07%)d 0.10( 8.93%) 90. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 3.64%)d26.45( 96.36%) 91. (0.00001) RY*(17) C 3 s( 2.05%)p12.33( 25.24%)d35.52( 72.71%) 92. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 3.24%)d29.86( 96.76%) 93. (0.00000) RY*(19) C 3 s( 0.71%)p14.49( 10.36%)d99.99( 88.93%) 94. (0.00001) RY*(20) C 3 s( 1.96%)p 1.95( 3.81%)d48.18( 94.24%) 95. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 84.70%)d 0.18( 15.30%) 96. (0.00000) RY*(22) C 3 s( 33.37%)p 0.37( 12.46%)d 1.62( 54.17%) 97. (0.00386) RY*( 1) O 4 s( 2.72%)p34.67( 94.41%)d 1.05( 2.87%) -0.0000 0.0035 0.1601 0.0397 -0.0009 0.0124 -0.3114 -0.0760 0.0674 -0.0179 0.9144 -0.0107 0.0030 0.0000 0.0000 0.0000 0.0000 0.0513 -0.1043 0.0000 0.0000 0.0000 0.0000 -0.0939 0.0727 -0.0314 0.0093 98. (0.00126) RY*( 2) O 4 s( 0.00%)p 1.00( 91.79%)d 0.09( 8.21%) 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 -0.0036 0.9540 -0.0689 0.0551 0.0000 0.0000 0.1944 -0.1889 -0.0883 -0.0297 0.0000 0.0000 0.0000 0.0000 99. (0.00053) RY*( 3) O 4 s( 64.54%)p 0.31( 20.21%)d 0.24( 15.25%) -0.0000 0.0052 0.7863 -0.1649 -0.0039 0.0291 -0.2979 0.0466 0.1775 -0.0046 -0.2742 0.0258 0.0541 -0.0000 -0.0000 -0.0000 -0.0000 0.0627 0.0208 -0.0000 -0.0000 -0.0000 -0.0000 -0.3633 -0.0169 0.1238 -0.0225 100. (0.00042) RY*( 4) O 4 s( 38.32%)p 1.09( 41.74%)d 0.52( 19.94%) 0.0000 0.0093 0.4743 0.3978 0.0028 0.0174 0.6194 0.0147 0.0355 0.0233 0.1557 -0.0098 0.0843 0.0000 0.0000 0.0000 0.0000 -0.3802 0.0720 0.0000 0.0000 0.0000 0.0000 0.1466 -0.0897 -0.1345 0.0454 101. (0.00014) RY*( 5) O 4 s( 7.10%)p 6.03( 42.82%)d 7.05( 50.08%) 0.0000 -0.0170 0.2324 0.1282 -0.0176 -0.0472 -0.4120 -0.3191 -0.1930 0.0039 -0.1289 -0.3164 0.0197 0.0000 0.0000 0.0000 0.0000 0.0240 -0.0031 0.0000 0.0000 0.0000 0.0000 0.6820 -0.1220 -0.1363 0.0401 102. (0.00010) RY*( 6) O 4 s( 0.00%)p 1.00( 13.98%)d 6.15( 86.02%) 103. (0.00008) RY*( 7) O 4 s( 29.10%)p 0.58( 16.75%)d 1.86( 54.15%) 104. (0.00004) RY*( 8) O 4 s( 15.28%)p 3.33( 50.88%)d 2.21( 33.84%) 105. (0.00002) RY*( 9) O 4 s( 29.83%)p 1.08( 32.11%)d 1.28( 38.05%) 106. (0.00002) RY*(10) O 4 s( 0.00%)p 1.00( 88.95%)d 0.12( 11.05%) 107. (0.00000) RY*(11) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 108. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 109. (0.00000) RY*(13) O 4 s( 1.22%)p78.34( 95.27%)d 2.89( 3.51%) 110. (0.00000) RY*(14) O 4 s( 1.03%)p 2.40( 2.48%)d93.30( 96.48%) 111. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 2.29%)d42.58( 97.71%) 112. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 3.02%)d32.11( 96.98%) 113. (0.00000) RY*(17) O 4 s( 1.30%)p72.14( 93.96%)d 3.64( 4.74%) 114. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 115. (0.00001) RY*(19) O 4 s( 0.03%)p99.99( 99.86%)d 3.42( 0.10%) 116. (0.00000) RY*(20) O 4 s( 0.95%)p 0.95( 0.91%)d99.99( 98.14%) 117. (0.00000) RY*(21) O 4 s( 8.58%)p 1.07( 9.18%)d 9.59( 82.24%) 118. (0.00000) RY*(22) O 4 s( 0.05%)p 3.77( 0.21%)d99.99( 99.74%) 119. (0.00331) RY*( 1) O 5 s( 30.11%)p 2.22( 66.74%)d 0.10( 3.14%) -0.0000 0.0008 0.5432 0.0777 -0.0037 0.0119 -0.7793 0.0966 -0.0063 -0.0204 0.2027 0.0846 -0.0441 -0.0000 -0.0000 -0.0000 -0.0000 0.0727 -0.0899 -0.0000 -0.0000 -0.0000 -0.0000 0.1045 -0.0501 -0.0680 -0.0050 120. (0.00226) RY*( 2) O 5 s( 0.00%)p 1.00( 93.12%)d 0.07( 6.88%) 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 0.9645 -0.0179 0.0200 0.0000 0.0000 0.2308 -0.0139 -0.0522 0.1123 0.0000 0.0000 0.0000 0.0000 121. (0.00079) RY*( 3) O 5 s( 35.56%)p 0.87( 30.99%)d 0.94( 33.45%) -0.0000 -0.0012 0.5939 -0.0535 -0.0018 0.0056 0.3948 -0.0615 0.0129 -0.0282 -0.3838 -0.0141 -0.0414 0.0000 0.0000 0.0000 0.0000 0.3952 0.0140 0.0000 0.0000 0.0000 0.0000 0.4172 0.0290 -0.0281 -0.0494 122. (0.00056) RY*( 4) O 5 s( 8.14%)p 9.38( 76.44%)d 1.89( 15.42%) 0.0000 0.0074 0.0388 0.2826 0.0065 -0.0206 -0.2570 -0.0717 0.0132 -0.0099 -0.8098 -0.1645 0.0987 -0.0000 -0.0000 -0.0000 -0.0000 -0.3116 0.0247 -0.0000 -0.0000 -0.0000 -0.0000 -0.2300 0.0240 0.0536 0.0115 123. (0.00037) RY*( 5) O 5 s( 47.79%)p 0.46( 21.83%)d 0.64( 30.37%) -0.0000 -0.0052 0.3626 0.5886 0.0032 0.0212 0.3328 0.1447 0.0191 0.0316 0.2382 0.0741 0.1503 -0.0000 -0.0000 -0.0000 -0.0000 0.0480 -0.1029 -0.0000 -0.0000 -0.0000 -0.0000 -0.5207 -0.0847 0.1038 0.0417 124. (0.00015) RY*( 6) O 5 s( 0.00%)p 1.00( 74.66%)d 0.34( 25.34%) 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 0.0100 0.0634 0.8447 -0.1705 0.0000 0.0000 0.0437 -0.0673 0.4045 -0.2886 0.0000 0.0000 0.0000 0.0000 125. (0.00015) RY*( 7) O 5 s( 4.81%)p16.88( 81.20%)d 2.91( 13.98%) 0.0000 0.0022 -0.0546 0.2115 0.0194 -0.0007 -0.0619 -0.3534 -0.0558 -0.0050 0.1780 -0.7969 -0.1156 -0.0000 -0.0000 -0.0000 -0.0000 0.1776 -0.0670 -0.0000 -0.0000 -0.0000 -0.0000 0.1058 -0.2050 0.2217 0.0382 126. (0.00012) RY*( 8) O 5 s( 0.00%)p 1.00( 5.47%)d17.27( 94.53%) 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 -0.0157 -0.2242 0.0451 0.0468 0.0000 0.0000 0.9108 -0.2272 -0.2377 -0.0875 0.0000 0.0000 0.0000 0.0000 127. (0.00009) RY*( 9) O 5 s( 8.22%)p 4.09( 33.60%)d 7.07( 58.17%) 128. (0.00005) RY*(10) O 5 s( 18.93%)p 1.42( 26.84%)d 2.86( 54.23%) 129. (0.00002) RY*(11) O 5 s( 33.76%)p 0.42( 14.19%)d 1.54( 52.05%) 130. (0.00001) RY*(12) O 5 s( 0.62%)p99.99( 63.25%)d58.53( 36.13%) 131. (0.00000) RY*(13) O 5 s( 99.86%)p 0.00( 0.12%)d 0.00( 0.03%) 132. (0.00000) RY*(14) O 5 s( 4.29%)p 0.87( 3.75%)d21.46( 91.96%) 133. (0.00000) RY*(15) O 5 s( 0.16%)p99.99( 98.85%)d 6.14( 0.99%) 134. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 135. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 18.94%)d 4.28( 81.06%) 136. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 8.75%)d10.43( 91.25%) 137. (0.00001) RY*(19) O 5 s( 0.55%)p99.99( 74.60%)d45.04( 24.85%) 138. (0.00000) RY*(20) O 5 s( 4.97%)p 1.02( 5.09%)d18.09( 89.94%) 139. (0.00000) RY*(21) O 5 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 140. (0.00000) RY*(22) O 5 s( 2.25%)p 1.43( 3.21%)d41.99( 94.53%) 141. (0.00353) RY*( 1) H 6 s( 79.82%)p 0.25( 20.18%) -0.0340 0.8927 -0.0140 0.4440 -0.0685 0.0000 142. (0.00126) RY*( 2) H 6 s( 17.60%)p 4.68( 82.40%) 0.0253 0.4173 0.0345 -0.8740 -0.2453 -0.0000 143. (0.00029) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 144. (0.00020) RY*( 4) H 6 s( 28.39%)p 2.52( 71.61%) 0.0000 0.1442 0.5130 -0.1449 0.8337 0.0000 145. (0.00006) RY*( 5) H 6 s( 74.33%)p 0.35( 25.67%) 146. (0.00150) RY*( 1) H 7 s( 99.37%)p 0.01( 0.63%) -0.0025 0.9969 0.0018 0.0791 0.0022 0.0000 147. (0.00020) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 148. (0.00017) RY*( 3) H 7 s( 67.89%)p 0.47( 32.11%) 0.0061 -0.0260 0.8235 0.3220 -0.4664 0.0000 149. (0.00007) RY*( 4) H 7 s( 31.26%)p 2.20( 68.74%) 150. (0.00005) RY*( 5) H 7 s( 1.52%)p64.58( 98.48%) 151. (0.01470) RY*( 1) C 8 s( 3.98%)p23.92( 95.26%)d 0.19( 0.76%) -0.0000 0.0231 0.1961 0.0233 -0.0168 0.0351 -0.8690 -0.0651 -0.0206 -0.0287 0.4350 0.0148 0.0366 -0.0000 -0.0000 -0.0000 -0.0000 -0.0752 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0228 0.0102 -0.0290 -0.0215 152. (0.01013) RY*( 2) C 8 s( 11.84%)p 6.74( 79.77%)d 0.71( 8.40%) 0.0000 0.0478 0.3371 -0.0442 -0.0213 0.0241 -0.3591 0.0015 -0.0044 0.0447 -0.8072 0.0748 -0.0942 -0.0000 -0.0000 -0.0000 -0.0000 0.2673 -0.0344 -0.0000 -0.0000 -0.0000 -0.0000 0.0467 -0.0047 0.0605 0.0739 153. (0.00323) RY*( 3) C 8 s( 5.88%)p 6.56( 38.58%)d 9.45( 55.54%) -0.0000 0.0115 0.1463 0.1905 -0.0312 -0.0087 -0.0135 -0.1985 0.0792 -0.0138 -0.2672 -0.4850 0.1818 -0.0000 -0.0000 -0.0000 -0.0000 -0.7183 0.0447 -0.0000 -0.0000 -0.0000 -0.0000 0.0589 0.0280 -0.1464 -0.1086 154. (0.00263) RY*( 4) C 8 s( 0.00%)p 1.00( 3.62%)d26.62( 96.38%) 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 -0.0293 0.1437 -0.1204 0.0149 0.0000 0.0000 0.8004 0.1576 -0.5452 -0.0340 0.0000 0.0000 0.0000 0.0000 155. (0.00125) RY*( 5) C 8 s( 7.01%)p 0.72( 5.07%)d12.54( 87.92%) 0.0000 -0.0004 -0.1184 0.2286 0.0619 -0.0295 -0.0272 -0.1631 0.1285 0.0121 0.0382 0.0078 -0.0658 0.0000 0.0000 0.0000 0.0000 0.1894 -0.0391 0.0000 0.0000 0.0000 0.0000 0.8718 -0.0570 -0.1384 -0.2438 156. (0.00108) RY*( 6) C 8 s( 0.00%)p 1.00( 43.17%)d 1.32( 56.83%) 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 -0.0459 -0.5571 0.2356 0.2526 0.0000 0.0000 0.4647 0.1973 0.5409 0.1442 0.0000 0.0000 0.0000 0.0000 157. (0.00052) RY*( 7) C 8 s( 62.10%)p 0.50( 30.91%)d 0.11( 7.00%) 0.0000 -0.0144 0.7834 -0.0583 0.0600 0.0192 0.2715 0.1278 -0.2268 0.0194 0.2545 -0.3086 0.0828 0.0000 0.0000 0.0000 0.0000 0.2152 0.0219 0.0000 0.0000 0.0000 0.0000 0.1437 -0.0363 0.0063 0.0338 158. (0.00034) RY*( 8) C 8 s( 30.58%)p 1.89( 57.73%)d 0.38( 11.68%) -0.0000 -0.0124 0.4075 0.3737 -0.0067 0.0017 0.1580 -0.0455 0.2630 0.0100 0.0461 0.6872 -0.0818 0.0000 0.0000 0.0000 0.0000 -0.2687 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0854 -0.1599 -0.0717 -0.0802 159. (0.00009) RY*( 9) C 8 s( 27.36%)p 2.22( 60.79%)d 0.43( 11.85%) 160. (0.00010) RY*(10) C 8 s( 13.21%)p 1.84( 24.27%)d 4.73( 62.52%) 161. (0.00008) RY*(11) C 8 s( 0.00%)p 1.00( 66.27%)d 0.51( 33.73%) 162. (0.00003) RY*(12) C 8 s( 23.78%)p 2.16( 51.25%)d 1.05( 24.97%) 163. (0.00002) RY*(13) C 8 s( 2.53%)p35.30( 89.14%)d 3.30( 8.34%) 164. (0.00001) RY*(14) C 8 s( 37.62%)p 0.74( 27.83%)d 0.92( 34.54%) 165. (0.00001) RY*(15) C 8 s( 0.97%)p 3.52( 3.40%)d99.07( 95.63%) 166. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 1.54%)d64.06( 98.46%) 167. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 87.44%)d 0.14( 12.56%) 168. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 2.08%)d47.16( 97.92%) 169. (0.00000) RY*(19) C 8 s( 52.27%)p 0.07( 3.42%)d 0.85( 44.31%) 170. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 96.05%)d 0.04( 3.95%) 171. (0.00000) RY*(21) C 8 s( 0.46%)p34.58( 15.89%)d99.99( 83.65%) 172. (0.00000) RY*(22) C 8 s( 20.62%)p 0.81( 16.77%)d 3.04( 62.61%) 173. (0.00318) RY*( 1) O 9 s( 37.73%)p 1.54( 58.18%)d 0.11( 4.09%) 0.0000 -0.0025 0.6090 0.0799 -0.0039 -0.0023 0.6769 -0.1379 0.0075 -0.0233 0.3175 0.0343 -0.0435 0.0000 0.0000 0.0000 0.0000 -0.0433 0.0654 0.0000 0.0000 0.0000 0.0000 0.1492 -0.0759 -0.0819 -0.0060 174. (0.00206) RY*( 2) O 9 s( 0.00%)p 1.00( 92.21%)d 0.08( 7.79%) 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 -0.0175 0.9575 -0.0682 0.0184 0.0000 0.0000 -0.2479 -0.0025 -0.0616 0.1124 0.0000 0.0000 0.0000 0.0000 175. (0.00086) RY*( 3) O 9 s( 25.46%)p 1.16( 29.64%)d 1.76( 44.90%) 0.0000 -0.0062 0.4789 -0.1587 -0.0023 0.0091 -0.3915 0.0754 -0.0425 -0.0295 -0.3562 0.0637 -0.0612 0.0000 0.0000 0.0000 0.0000 -0.2433 -0.0207 0.0000 0.0000 0.0000 0.0000 0.6151 0.0453 -0.0794 -0.0520 176. (0.00054) RY*( 4) O 9 s( 14.59%)p 5.00( 72.98%)d 0.85( 12.43%) 0.0000 0.0075 0.2058 0.3216 0.0098 0.0150 0.2581 0.0208 -0.0294 -0.0063 -0.8015 -0.0667 0.1216 -0.0000 -0.0000 -0.0000 -0.0000 0.1902 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.2779 0.0363 0.0976 0.0026 177. (0.00043) RY*( 5) O 9 s( 36.86%)p 1.04( 38.35%)d 0.67( 24.79%) -0.0000 -0.0016 0.4055 0.4518 0.0010 -0.0422 -0.4934 -0.2179 0.0163 0.0242 0.2250 0.1606 0.1161 -0.0000 -0.0000 -0.0000 -0.0000 -0.2216 0.0717 -0.0000 -0.0000 -0.0000 -0.0000 -0.4244 -0.0716 0.0837 0.0377 178. (0.00016) RY*( 6) O 9 s( 0.00%)p 1.00( 62.51%)d 0.60( 37.49%) 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 0.0158 0.1965 0.7232 -0.2514 0.0000 0.0000 0.3275 -0.0179 0.4718 -0.2113 0.0000 0.0000 0.0000 0.0000 179. (0.00017) RY*( 7) O 9 s( 6.81%)p 9.38( 63.83%)d 4.31( 29.36%) 0.0000 0.0018 -0.0388 0.2580 0.0037 -0.0191 0.0396 0.3689 0.0895 -0.0067 0.0743 -0.6958 0.0507 -0.0000 -0.0000 -0.0000 -0.0000 -0.3907 0.0560 -0.0000 -0.0000 -0.0000 -0.0000 0.1032 -0.2129 0.2861 0.0009 180. (0.00014) RY*( 8) O 9 s( 0.00%)p 1.00( 24.00%)d 3.17( 76.00%) 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 0.0165 0.1642 -0.4494 0.1037 0.0000 0.0000 0.7957 -0.2520 0.1882 0.1672 0.0000 0.0000 0.0000 0.0000 181. (0.00008) RY*( 9) O 9 s( 9.03%)p 4.64( 41.90%)d 5.44( 49.07%) 182. (0.00006) RY*(10) O 9 s( 17.45%)p 2.21( 38.61%)d 2.52( 43.94%) 183. (0.00001) RY*(11) O 9 s( 25.77%)p 1.24( 32.00%)d 1.64( 42.23%) 184. (0.00002) RY*(12) O 9 s( 15.39%)p 4.32( 66.49%)d 1.18( 18.12%) 185. (0.00002) RY*(13) O 9 s( 1.42%)p37.49( 53.35%)d31.78( 45.22%) 186. (0.00000) RY*(14) O 9 s( 1.66%)p 3.02( 5.01%)d56.39( 93.34%) 187. (0.00000) RY*(15) O 9 s( 99.84%)p 0.00( 0.15%)d 0.00( 0.01%) 188. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 1.28%)d76.95( 98.72%) 189. (0.00000) RY*(17) O 9 s( 0.00%)p 1.00( 12.99%)d 6.70( 87.01%) 190. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 7.43%)d12.47( 92.57%) 191. (0.00000) RY*(19) O 9 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 192. (0.00000) RY*(20) O 9 s( 5.64%)p 0.83( 4.67%)d15.91( 89.69%) 193. (0.00000) RY*(21) O 9 s( 0.35%)p99.99( 92.62%)d19.85( 7.02%) 194. (0.00000) RY*(22) O 9 s( 2.04%)p 1.49( 3.03%)d46.54( 94.93%) 195. (0.00394) RY*( 1) O 10 s( 2.41%)p39.19( 94.54%)d 1.26( 3.04%) 0.0000 0.0033 0.1516 -0.0336 -0.0011 -0.0085 0.1398 0.0807 -0.0508 -0.0209 0.9571 0.0090 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0916 0.1264 0.0000 0.0000 0.0000 0.0000 -0.0639 0.0305 -0.0305 0.0103 196. (0.00109) RY*( 2) O 10 s( 0.00%)p 1.00( 91.28%)d 0.10( 8.72%) 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 -0.0035 0.9498 -0.0833 0.0609 0.0000 0.0000 -0.1866 0.2007 -0.1102 0.0011 0.0000 0.0000 0.0000 0.0000 197. (0.00059) RY*( 3) O 10 s( 89.87%)p 0.05( 4.90%)d 0.06( 5.22%) 0.0000 0.0084 0.9421 -0.1050 -0.0004 -0.0326 -0.0399 -0.0201 -0.1462 0.0042 -0.1470 0.0414 0.0356 0.0000 0.0000 0.0000 0.0000 0.0844 -0.0623 0.0000 0.0000 0.0000 0.0000 -0.1923 -0.0481 0.0434 0.0082 198. (0.00037) RY*( 4) O 10 s( 10.86%)p 5.67( 61.59%)d 2.54( 27.55%) 0.0000 -0.0058 0.0453 0.3263 -0.0052 0.0031 0.7597 0.0117 -0.0280 -0.0233 -0.1674 0.0715 -0.0650 0.0000 0.0000 0.0000 0.0000 -0.4480 0.0722 0.0000 0.0000 0.0000 0.0000 -0.1480 0.0363 0.2087 -0.0534 199. (0.00016) RY*( 5) O 10 s( 4.46%)p 9.33( 41.63%)d12.08( 53.90%) -0.0000 -0.0170 0.1575 -0.1388 -0.0157 0.0469 0.4000 0.3801 0.1963 0.0149 -0.0343 -0.2588 0.0525 0.0000 0.0000 0.0000 0.0000 0.2526 -0.0330 0.0000 0.0000 0.0000 0.0000 0.6656 -0.1048 -0.1370 0.0375 200. (0.00013) RY*( 6) O 10 s( 0.00%)p 1.00( 12.41%)d 7.06( 87.59%) 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 0.0125 0.2025 0.2796 -0.0691 0.0000 0.0000 0.2817 -0.0822 0.8667 -0.1967 0.0000 0.0000 0.0000 0.0000 201. (0.00009) RY*( 7) O 10 s( 31.21%)p 0.46( 14.23%)d 1.75( 54.56%) 202. (0.00005) RY*( 8) O 10 s( 11.40%)p 5.01( 57.14%)d 2.76( 31.47%) 203. (0.00001) RY*( 9) O 10 s( 0.00%)p 1.00( 90.49%)d 0.11( 9.51%) 204. (0.00002) RY*(10) O 10 s( 29.37%)p 1.13( 33.08%)d 1.28( 37.55%) 205. (0.00000) RY*(11) O 10 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.00%) 206. (0.00000) RY*(12) O 10 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 207. (0.00001) RY*(13) O 10 s( 3.54%)p26.50( 93.91%)d 0.72( 2.55%) 208. (0.00000) RY*(14) O 10 s( 2.02%)p 1.27( 2.57%)d47.24( 95.41%) 209. (0.00000) RY*(15) O 10 s( 0.00%)p 1.00( 2.80%)d34.68( 97.20%) 210. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 3.47%)d27.79( 96.53%) 211. (0.00000) RY*(17) O 10 s( 0.56%)p99.99( 97.55%)d 3.38( 1.89%) 212. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 213. (0.00000) RY*(19) O 10 s( 2.81%)p32.73( 91.98%)d 1.85( 5.21%) 214. (0.00000) RY*(20) O 10 s( 0.75%)p 1.54( 1.16%)d99.99( 98.10%) 215. (0.00001) RY*(21) O 10 s( 10.74%)p 0.59( 6.31%)d 7.72( 82.95%) 216. (0.00000) RY*(22) O 10 s( 0.06%)p 4.03( 0.24%)d99.99( 99.70%) 217. (0.00162) RY*( 1) H 11 s( 99.52%)p 0.00( 0.48%) -0.0024 0.9976 0.0016 -0.0670 -0.0181 0.0000 218. (0.00022) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 219. (0.00017) RY*( 3) H 11 s( 69.72%)p 0.43( 30.28%) 0.0062 -0.0251 0.8346 -0.2168 -0.5057 0.0000 220. (0.00007) RY*( 4) H 11 s( 24.95%)p 3.01( 75.05%) 221. (0.00005) RY*( 5) H 11 s( 5.85%)p16.09( 94.15%) 222. (0.01638) BD*( 1) C 1 - C 2 ( 49.73%) 0.7052* C 1 s( 40.76%)p 1.45( 59.11%)d 0.00( 0.13%) 0.0000 -0.6373 0.0380 0.0010 0.0003 0.7679 -0.0268 -0.0077 0.0045 0.0122 -0.0221 0.0014 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0229 -0.0105 0.0258 -0.0007 ( 50.27%) -0.7090* C 2 s( 40.41%)p 1.47( 59.46%)d 0.00( 0.14%) 0.0000 -0.6344 0.0402 0.0015 0.0002 -0.7635 0.0307 0.0073 -0.0046 -0.1015 -0.0175 0.0025 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0078 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0221 -0.0105 0.0264 -0.0007 223. (0.05412) BD*( 2) C 1 - C 2 ( 48.66%) 0.6975* C 1 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 -0.9995 -0.0212 -0.0089 -0.0019 -0.0000 -0.0000 0.0157 0.0095 -0.0061 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.34%) -0.7165* C 2 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 -0.9996 -0.0185 -0.0091 -0.0015 -0.0000 -0.0000 -0.0166 -0.0104 -0.0063 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 224. (0.07530) BD*( 1) C 1 - C 8 ( 47.87%) 0.6919* C 1 s( 31.66%)p 2.15( 68.23%)d 0.00( 0.11%) 0.0000 -0.5626 -0.0110 -0.0002 -0.0012 -0.4551 0.0192 0.0019 0.0052 -0.6889 -0.0060 0.0108 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0203 -0.0076 -0.0000 -0.0000 -0.0000 -0.0000 0.0153 0.0006 0.0191 -0.0000 ( 52.13%) -0.7220* C 8 s( 36.04%)p 1.77( 63.90%)d 0.00( 0.06%) -0.0002 -0.5996 -0.0290 0.0014 -0.0019 0.5009 -0.0192 -0.0125 -0.0025 0.6225 0.0015 -0.0098 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0219 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 0.0033 -0.0011 0.0002 -0.0098 225. (0.01498) BD*( 1) C 1 - H 11 ( 40.25%) 0.6344* C 1 s( 27.62%)p 2.62( 72.32%)d 0.00( 0.06%) 0.0005 -0.5251 -0.0208 -0.0016 0.0011 -0.4460 -0.0002 0.0006 0.0023 0.7240 0.0077 0.0057 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.0129 -0.0000 -0.0000 -0.0000 -0.0000 0.0145 0.0030 0.0112 0.0045 ( 59.75%) -0.7730* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0004 0.0103 -0.0172 -0.0000 226. (0.08440) BD*( 1) C 2 - C 3 ( 46.88%) 0.6847* C 2 s( 32.14%)p 2.11( 67.76%)d 0.00( 0.10%) 0.0000 -0.5668 -0.0131 -0.0003 -0.0012 0.5513 -0.0165 -0.0035 -0.0053 -0.6109 -0.0120 0.0104 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0232 0.0069 -0.0000 -0.0000 -0.0000 -0.0000 0.0084 -0.0014 0.0179 -0.0000 ( 53.12%) -0.7288* C 3 s( 34.39%)p 1.91( 65.55%)d 0.00( 0.07%) -0.0002 -0.5856 -0.0307 0.0025 -0.0021 -0.5954 -0.0165 0.0139 0.0023 0.5481 -0.0037 -0.0083 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0233 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0026 0.0002 0.0006 -0.0098 227. (0.01467) BD*( 1) C 2 - H 7 ( 40.38%) 0.6354* C 2 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.07%) -0.0005 0.5241 0.0186 0.0019 -0.0011 -0.3297 0.0038 0.0011 0.0024 -0.7845 -0.0086 -0.0055 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 0.0113 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 -0.0067 -0.0113 -0.0045 ( 59.62%) -0.7721* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0003 0.0073 0.0186 -0.0000 228. (0.03395) BD*( 1) C 3 - O 4 ( 64.74%) 0.8046* C 3 s( 33.64%)p 1.97( 66.26%)d 0.00( 0.10%) 0.0000 0.5795 -0.0242 0.0050 -0.0023 -0.7793 0.0559 0.0078 0.0034 -0.2279 -0.0074 0.0096 0.0012 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0075 -0.0141 0.0035 ( 35.26%) -0.5938* O 4 s( 39.21%)p 1.54( 60.31%)d 0.01( 0.48%) 0.0000 0.6260 -0.0160 0.0024 -0.0001 0.7323 -0.0204 -0.0023 -0.0022 0.2574 -0.0100 0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0386 0.0030 0.0000 0.0000 0.0000 0.0000 0.0470 0.0035 -0.0332 -0.0025 229. (0.34246) BD*( 2) C 3 - O 4 ( 72.81%) 0.8533* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9979 0.0424 0.0212 0.0176 0.0000 0.0000 -0.0365 -0.0038 -0.0173 -0.0036 0.0000 0.0000 0.0000 0.0000 ( 27.19%) -0.5214* O 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 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 0.9983 -0.0059 0.0038 -0.0011 0.0000 0.0000 0.0564 0.0005 0.0145 0.0011 0.0000 0.0000 0.0000 0.0000 230. (0.06439) BD*( 1) C 3 - O 5 ( 65.83%) 0.8113* C 3 s( 31.77%)p 2.14( 68.12%)d 0.00( 0.11%) -0.0000 0.5635 -0.0160 -0.0004 -0.0016 0.1858 0.0078 -0.0067 -0.0011 0.8021 -0.0550 -0.0085 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0068 -0.0126 0.0070 ( 34.17%) -0.5846* O 5 s( 35.30%)p 1.82( 64.28%)d 0.01( 0.42%) -0.0000 0.5941 -0.0096 0.0014 -0.0002 -0.2447 0.0136 0.0037 -0.0006 -0.7631 0.0201 -0.0002 0.0025 0.0000 0.0000 0.0000 0.0000 0.0242 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0516 -0.0032 -0.0299 -0.0030 231. (0.19767) BD*( 1) H 6 - O 9 ( 82.52%) 0.9084* H 6 s( 99.86%)p 0.00( 0.14%) -0.9991 -0.0198 0.0016 -0.0372 -0.0040 0.0000 ( 17.48%) -0.4181* O 9 s( 24.90%)p 3.00( 74.77%)d 0.01( 0.32%) 0.0003 -0.4990 0.0079 -0.0025 0.0002 0.8644 -0.0078 -0.0142 -0.0006 0.0026 0.0146 -0.0044 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0393 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0310 -0.0001 0.0269 -0.0019 232. (0.07222) BD*( 1) C 8 - O 9 ( 66.48%) 0.8153* C 8 s( 30.28%)p 2.30( 69.61%)d 0.00( 0.11%) -0.0001 0.5501 -0.0125 -0.0013 -0.0011 -0.3055 0.0014 0.0084 0.0013 0.7745 0.0516 -0.0074 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0059 -0.0129 0.0069 ( 33.52%) -0.5790* O 9 s( 34.85%)p 1.86( 64.75%)d 0.01( 0.40%) -0.0000 0.5902 -0.0096 0.0022 -0.0000 0.3404 -0.0166 -0.0024 0.0008 -0.7288 0.0147 0.0002 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0330 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0026 -0.0302 -0.0026 233. (0.02527) BD*( 1) C 8 - O 10 ( 64.76%) 0.8047* C 8 s( 33.49%)p 1.98( 66.41%)d 0.00( 0.10%) 0.0000 0.5780 -0.0287 0.0044 -0.0027 0.8076 0.0538 -0.0083 -0.0030 -0.0933 0.0154 0.0080 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0011 0.0000 0.0000 0.0000 0.0000 0.0241 -0.0084 -0.0145 0.0034 ( 35.24%) -0.5936* O 10 s( 39.81%)p 1.50( 59.70%)d 0.01( 0.50%) 0.0000 0.6307 -0.0171 -0.0030 -0.0000 -0.7626 0.0209 0.0015 0.0025 0.1223 -0.0058 0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0581 0.0044 -0.0338 -0.0025 234. (0.30928) BD*( 2) C 8 - O 10 ( 72.01%) 0.8486* C 8 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 -0.0409 0.0203 0.0183 0.0000 0.0000 0.0393 0.0042 -0.0094 -0.0021 0.0000 0.0000 0.0000 0.0000 ( 27.99%) -0.5291* O 10 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9982 -0.0067 0.0035 -0.0011 0.0000 0.0000 -0.0590 -0.0007 0.0053 0.0009 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 184.2 90.0 179.3 4.9 90.0 9.2 4.9 2. BD ( 2) C 1 - C 2 90.0 184.2 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 8 90.0 53.1 90.0 57.9 4.7 -- -- -- 4. BD ( 1) C 1 - H 11 90.0 302.1 90.0 301.0 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 135.3 90.0 130.7 4.6 90.0 318.0 2.7 6. BD ( 1) C 2 - H 7 90.0 246.9 90.0 248.0 1.1 -- -- -- 7. BD ( 1) C 3 - O 4 90.0 199.3 90.0 197.5 1.8 -- -- -- 8. BD ( 2) C 3 - O 4 90.0 199.3 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 5 90.0 73.5 90.0 75.8 2.3 -- -- -- 10. BD ( 1) H 6 - O 9 90.0 3.0 -- -- -- 90.0 180.8 2.2 11. BD ( 1) C 8 - O 9 90.0 114.4 90.0 109.9 4.5 -- -- -- 12. BD ( 1) C 8 - O 10 90.0 350.9 90.0 355.3 4.4 -- -- -- 13. BD ( 2) C 8 - O 10 90.0 350.9 0.0 0.0 90.0 0.0 0.0 90.0 22. LP ( 1) O 4 -- -- 90.0 198.9 -- -- -- -- 23. LP ( 2) O 4 -- -- 90.0 109.0 -- -- -- -- 24. LP ( 1) O 5 -- -- 90.0 120.3 -- -- -- -- 25. LP ( 2) O 5 -- -- 90.0 2.6 -- -- -- -- 26. LP ( 3) O 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 1) O 9 -- -- 90.0 61.9 -- -- -- -- 28. LP ( 2) O 9 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 1) O 10 -- -- 90.0 351.3 -- -- -- -- 30. LP ( 2) O 10 -- -- 90.0 81.2 -- -- -- -- 229. BD*( 2) C 3 - O 4 90.0 199.3 0.0 0.0 90.0 0.0 0.0 90.0 231. BD*( 1) H 6 - O 9 90.0 3.0 -- -- -- 90.0 180.8 2.2 234. BD*( 2) C 8 - O 10 90.0 350.9 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 - C 2 / 75. RY*( 1) C 3 1.61 2.13 0.052 1. BD ( 1) C 1 - C 2 /151. RY*( 1) C 8 1.33 2.11 0.047 1. BD ( 1) C 1 - C 2 /152. RY*( 2) C 8 0.70 2.19 0.035 1. BD ( 1) C 1 - C 2 /224. BD*( 1) C 1 - C 8 1.41 1.17 0.037 1. BD ( 1) C 1 - C 2 /225. BD*( 1) C 1 - H 11 1.27 1.19 0.035 1. BD ( 1) C 1 - C 2 /226. BD*( 1) C 2 - C 3 1.21 1.17 0.034 1. BD ( 1) C 1 - C 2 /227. BD*( 1) C 2 - H 7 1.09 1.20 0.032 1. BD ( 1) C 1 - C 2 /228. BD*( 1) C 3 - O 4 0.84 1.37 0.030 1. BD ( 1) C 1 - C 2 /233. BD*( 1) C 8 - O 10 0.97 1.37 0.033 2. BD ( 2) C 1 - C 2 / 80. RY*( 6) C 3 0.71 1.57 0.031 2. BD ( 2) C 1 - C 2 /156. RY*( 6) C 8 0.76 1.64 0.032 2. BD ( 2) C 1 - C 2 /229. BD*( 2) C 3 - O 4 12.07 0.31 0.058 2. BD ( 2) C 1 - C 2 /234. BD*( 2) C 8 - O 10 14.60 0.30 0.062 3. BD ( 1) C 1 - C 8 / 54. RY*( 2) C 2 2.66 1.61 0.059 3. BD ( 1) C 1 - C 8 / 57. RY*( 5) C 2 0.61 3.13 0.039 3. BD ( 1) C 1 - C 8 /152. RY*( 2) C 8 0.67 2.07 0.033 3. BD ( 1) C 1 - C 8 /173. RY*( 1) O 9 0.78 1.62 0.032 3. BD ( 1) C 1 - C 8 /195. RY*( 1) O 10 1.78 1.51 0.046 3. BD ( 1) C 1 - C 8 /222. BD*( 1) C 1 - C 2 2.25 1.30 0.048 3. BD ( 1) C 1 - C 8 /227. BD*( 1) C 2 - H 7 2.50 1.08 0.046 3. BD ( 1) C 1 - C 8 /233. BD*( 1) C 8 - O 10 0.82 1.26 0.029 4. BD ( 1) C 1 - H 11 / 53. RY*( 1) C 2 1.99 1.69 0.052 4. BD ( 1) C 1 - H 11 / 57. RY*( 5) C 2 0.79 3.00 0.044 4. BD ( 1) C 1 - H 11 /152. RY*( 2) C 8 0.52 1.94 0.028 4. BD ( 1) C 1 - H 11 /222. BD*( 1) C 1 - C 2 1.30 1.17 0.035 4. BD ( 1) C 1 - H 11 /226. BD*( 1) C 2 - C 3 6.50 0.92 0.070 4. BD ( 1) C 1 - H 11 /227. BD*( 1) C 2 - H 7 1.04 0.95 0.028 4. BD ( 1) C 1 - H 11 /232. BD*( 1) C 8 - O 9 3.92 0.98 0.056 4. BD ( 1) C 1 - H 11 /233. BD*( 1) C 8 - O 10 0.53 1.12 0.022 5. BD ( 1) C 2 - C 3 / 31. RY*( 1) C 1 0.52 1.82 0.028 5. BD ( 1) C 2 - C 3 / 32. RY*( 2) C 1 2.55 1.60 0.057 5. BD ( 1) C 2 - C 3 / 36. RY*( 6) C 1 0.53 3.10 0.036 5. BD ( 1) C 2 - C 3 / 76. RY*( 2) C 3 0.69 2.01 0.033 5. BD ( 1) C 2 - C 3 / 97. RY*( 1) O 4 1.77 1.48 0.046 5. BD ( 1) C 2 - C 3 /119. RY*( 1) O 5 0.93 1.61 0.035 5. BD ( 1) C 2 - C 3 /222. BD*( 1) C 1 - C 2 1.99 1.28 0.045 5. BD ( 1) C 2 - C 3 /225. BD*( 1) C 1 - H 11 2.74 1.06 0.048 5. BD ( 1) C 2 - C 3 /228. BD*( 1) C 3 - O 4 0.51 1.24 0.023 6. BD ( 1) C 2 - H 7 / 31. RY*( 1) C 1 1.88 1.70 0.051 6. BD ( 1) C 2 - H 7 / 36. RY*( 6) C 1 0.83 2.98 0.045 6. BD ( 1) C 2 - H 7 / 76. RY*( 2) C 3 0.58 1.89 0.030 6. BD ( 1) C 2 - H 7 /222. BD*( 1) C 1 - C 2 1.13 1.16 0.032 6. BD ( 1) C 2 - H 7 /224. BD*( 1) C 1 - C 8 6.96 0.92 0.072 6. BD ( 1) C 2 - H 7 /225. BD*( 1) C 1 - H 11 1.08 0.94 0.028 6. BD ( 1) C 2 - H 7 /228. BD*( 1) C 3 - O 4 0.51 1.12 0.021 6. BD ( 1) C 2 - H 7 /230. BD*( 1) C 3 - O 5 3.55 1.03 0.054 7. BD ( 1) C 3 - O 4 / 53. RY*( 1) C 2 0.69 2.18 0.035 7. BD ( 1) C 3 - O 4 / 75. RY*( 1) C 3 0.95 2.36 0.042 7. BD ( 1) C 3 - O 4 /222. BD*( 1) C 1 - C 2 1.14 1.65 0.039 7. BD ( 1) C 3 - O 4 /226. BD*( 1) C 2 - C 3 0.74 1.40 0.029 7. BD ( 1) C 3 - O 4 /230. BD*( 1) C 3 - O 5 1.23 1.51 0.039 8. BD ( 2) C 3 - O 4 /120. RY*( 2) O 5 0.88 0.94 0.026 8. BD ( 2) C 3 - O 4 /223. BD*( 2) C 1 - C 2 6.08 0.37 0.043 8. BD ( 2) C 3 - O 4 /229. BD*( 2) C 3 - O 4 1.21 0.36 0.020 9. BD ( 1) C 3 - O 5 / 53. RY*( 1) C 2 0.87 2.12 0.038 9. BD ( 1) C 3 - O 5 / 75. RY*( 1) C 3 0.59 2.30 0.033 9. BD ( 1) C 3 - O 5 /227. BD*( 1) C 2 - H 7 0.60 1.37 0.026 9. BD ( 1) C 3 - O 5 /228. BD*( 1) C 3 - O 4 1.29 1.55 0.040 9. BD ( 1) C 3 - O 5 /231. BD*( 1) H 6 - O 9 2.67 1.27 0.055 10. BD ( 1) H 6 - O 9 /151. RY*( 1) C 8 1.32 1.99 0.046 10. BD ( 1) H 6 - O 9 /152. RY*( 2) C 8 2.42 2.06 0.063 10. BD ( 1) H 6 - O 9 /153. RY*( 3) C 8 1.35 2.69 0.054 10. BD ( 1) H 6 - O 9 /224. BD*( 1) C 1 - C 8 0.74 1.05 0.025 10. BD ( 1) H 6 - O 9 /231. BD*( 1) H 6 - O 9 1.50 0.97 0.036 10. BD ( 1) H 6 - O 9 /233. BD*( 1) C 8 - O 10 8.69 1.24 0.093 11. BD ( 1) C 8 - O 9 / 31. RY*( 1) C 1 0.79 2.13 0.037 11. BD ( 1) C 8 - O 9 /152. RY*( 2) C 8 0.57 2.36 0.033 11. BD ( 1) C 8 - O 9 /225. BD*( 1) C 1 - H 11 0.60 1.37 0.026 11. BD ( 1) C 8 - O 9 /233. BD*( 1) C 8 - O 10 0.89 1.55 0.033 12. BD ( 1) C 8 - O 10 / 31. RY*( 1) C 1 0.68 2.21 0.035 12. BD ( 1) C 8 - O 10 /151. RY*( 1) C 8 1.10 2.38 0.046 12. BD ( 1) C 8 - O 10 /222. BD*( 1) C 1 - C 2 1.10 1.68 0.038 12. BD ( 1) C 8 - O 10 /224. BD*( 1) C 1 - C 8 1.00 1.44 0.034 12. BD ( 1) C 8 - O 10 /231. BD*( 1) H 6 - O 9 1.04 1.36 0.035 12. BD ( 1) C 8 - O 10 /232. BD*( 1) C 8 - O 9 0.82 1.49 0.032 13. BD ( 2) C 8 - O 10 /174. RY*( 2) O 9 0.82 0.96 0.025 13. BD ( 2) C 8 - O 10 /223. BD*( 2) C 1 - C 2 5.73 0.39 0.043 13. BD ( 2) C 8 - O 10 /234. BD*( 2) C 8 - O 10 1.04 0.37 0.019 14. CR ( 1) C 1 / 53. RY*( 1) C 2 1.06 11.23 0.098 14. CR ( 1) C 1 / 54. RY*( 2) C 2 1.59 11.01 0.118 14. CR ( 1) C 1 /152. RY*( 2) C 8 1.16 11.47 0.103 14. CR ( 1) C 1 /222. BD*( 1) C 1 - C 2 0.68 10.70 0.076 14. CR ( 1) C 1 /226. BD*( 1) C 2 - C 3 1.06 10.45 0.096 15. CR ( 1) C 2 / 31. RY*( 1) C 1 0.82 11.23 0.086 15. CR ( 1) C 2 / 32. RY*( 2) C 1 1.84 11.01 0.127 15. CR ( 1) C 2 / 76. RY*( 2) C 3 1.08 11.42 0.099 15. CR ( 1) C 2 /222. BD*( 1) C 1 - C 2 0.66 10.70 0.075 15. CR ( 1) C 2 /224. BD*( 1) C 1 - C 8 1.12 10.46 0.099 16. CR ( 1) C 3 / 54. RY*( 2) C 2 0.77 11.11 0.083 16. CR ( 1) C 3 /222. BD*( 1) C 1 - C 2 0.78 10.79 0.082 17. CR ( 1) O 4 / 75. RY*( 1) C 3 4.31 20.18 0.264 17. CR ( 1) O 4 / 76. RY*( 2) C 3 1.49 20.19 0.155 17. CR ( 1) O 4 /226. BD*( 1) C 2 - C 3 0.63 19.22 0.100 17. CR ( 1) O 4 /230. BD*( 1) C 3 - O 5 0.70 19.33 0.106 18. CR ( 1) O 5 / 75. RY*( 1) C 3 2.80 20.22 0.213 18. CR ( 1) O 5 / 76. RY*( 2) C 3 1.70 20.23 0.166 18. CR ( 1) O 5 /228. BD*( 1) C 3 - O 4 0.65 19.47 0.101 18. CR ( 1) O 5 /231. BD*( 1) H 6 - O 9 3.15 19.19 0.231 19. CR ( 1) C 8 / 32. RY*( 2) C 1 0.71 11.13 0.079 19. CR ( 1) C 8 /222. BD*( 1) C 1 - C 2 0.81 10.81 0.084 20. CR ( 1) O 9 /141. RY*( 1) H 6 0.98 21.25 0.129 20. CR ( 1) O 9 /151. RY*( 1) C 8 1.63 20.23 0.163 20. CR ( 1) O 9 /152. RY*( 2) C 8 2.09 20.30 0.184 21. CR ( 1) O 10 /151. RY*( 1) C 8 5.13 20.17 0.288 21. CR ( 1) O 10 /152. RY*( 2) C 8 0.90 20.24 0.121 21. CR ( 1) O 10 /224. BD*( 1) C 1 - C 8 0.69 19.23 0.105 21. CR ( 1) O 10 /232. BD*( 1) C 8 - O 9 0.57 19.28 0.095 22. LP ( 1) O 4 / 75. RY*( 1) C 3 11.68 2.03 0.138 22. LP ( 1) O 4 / 76. RY*( 2) C 3 3.10 2.05 0.071 22. LP ( 1) O 4 / 88. RY*( 14) C 3 1.10 3.11 0.052 22. LP ( 1) O 4 / 99. RY*( 3) O 4 0.71 1.89 0.033 22. LP ( 1) O 4 /226. BD*( 1) C 2 - C 3 2.11 1.07 0.043 22. LP ( 1) O 4 /230. BD*( 1) C 3 - O 5 1.77 1.18 0.041 23. LP ( 2) O 4 / 76. RY*( 2) C 3 0.85 1.60 0.034 23. LP ( 2) O 4 / 77. RY*( 3) C 3 1.06 2.22 0.044 23. LP ( 2) O 4 / 79. RY*( 5) C 3 0.53 3.46 0.039 23. LP ( 2) O 4 /222. BD*( 1) C 1 - C 2 0.71 0.87 0.023 23. LP ( 2) O 4 /226. BD*( 1) C 2 - C 3 17.53 0.63 0.095 23. LP ( 2) O 4 /230. BD*( 1) C 3 - O 5 24.62 0.74 0.122 24. LP ( 1) O 5 / 75. RY*( 1) C 3 4.16 1.92 0.080 24. LP ( 1) O 5 / 76. RY*( 2) C 3 3.84 1.93 0.077 24. LP ( 1) O 5 /119. RY*( 1) O 5 0.77 1.53 0.031 24. LP ( 1) O 5 /121. RY*( 3) O 5 0.58 1.84 0.029 24. LP ( 1) O 5 /141. RY*( 1) H 6 0.98 2.92 0.048 24. LP ( 1) O 5 /226. BD*( 1) C 2 - C 3 7.53 0.96 0.077 24. LP ( 1) O 5 /228. BD*( 1) C 3 - O 4 0.70 1.17 0.026 24. LP ( 1) O 5 /231. BD*( 1) H 6 - O 9 9.99 0.89 0.088 25. LP ( 2) O 5 / 75. RY*( 1) C 3 2.26 1.74 0.059 25. LP ( 2) O 5 / 76. RY*( 2) C 3 0.64 1.75 0.032 25. LP ( 2) O 5 / 77. RY*( 3) C 3 1.22 2.37 0.051 25. LP ( 2) O 5 /142. RY*( 2) H 6 1.21 3.48 0.062 25. LP ( 2) O 5 /226. BD*( 1) C 2 - C 3 4.31 0.78 0.054 25. LP ( 2) O 5 /228. BD*( 1) C 3 - O 4 14.50 0.99 0.113 25. LP ( 2) O 5 /231. BD*( 1) H 6 - O 9 113.34 0.71 0.256 26. LP ( 3) O 5 / 78. RY*( 4) C 3 1.37 2.99 0.062 26. LP ( 3) O 5 / 89. RY*( 15) C 3 0.54 0.96 0.022 26. LP ( 3) O 5 /229. BD*( 2) C 3 - O 4 83.59 0.28 0.137 27. LP ( 1) O 9 /141. RY*( 1) H 6 1.75 2.91 0.064 27. LP ( 1) O 9 /151. RY*( 1) C 8 2.05 1.90 0.056 27. LP ( 1) O 9 /152. RY*( 2) C 8 3.99 1.97 0.080 27. LP ( 1) O 9 /173. RY*( 1) O 9 0.82 1.52 0.032 27. LP ( 1) O 9 /224. BD*( 1) C 1 - C 8 7.65 0.96 0.077 27. LP ( 1) O 9 /233. BD*( 1) C 8 - O 10 1.73 1.15 0.040 28. LP ( 2) O 9 /154. RY*( 4) C 8 1.25 2.90 0.058 28. LP ( 2) O 9 /234. BD*( 2) C 8 - O 10 69.15 0.30 0.130 29. LP ( 1) O 10 /151. RY*( 1) C 8 13.67 2.03 0.149 29. LP ( 1) O 10 /152. RY*( 2) C 8 1.71 2.10 0.054 29. LP ( 1) O 10 /159. RY*( 9) C 8 0.64 2.10 0.033 29. LP ( 1) O 10 /163. RY*( 13) C 8 1.06 2.53 0.047 29. LP ( 1) O 10 /197. RY*( 3) O 10 0.94 2.40 0.043 29. LP ( 1) O 10 /224. BD*( 1) C 1 - C 8 2.16 1.09 0.044 29. LP ( 1) O 10 /232. BD*( 1) C 8 - O 9 1.38 1.14 0.036 30. LP ( 2) O 10 /152. RY*( 2) C 8 0.99 1.66 0.037 30. LP ( 2) O 10 /153. RY*( 3) C 8 1.23 2.29 0.049 30. LP ( 2) O 10 /222. BD*( 1) C 1 - C 2 0.60 0.89 0.021 30. LP ( 2) O 10 /224. BD*( 1) C 1 - C 8 17.24 0.65 0.095 30. LP ( 2) O 10 /232. BD*( 1) C 8 - O 9 27.13 0.70 0.124 229. BD*( 2) C 3 - O 4 / 78. RY*( 4) C 3 1.34 2.71 0.130 229. BD*( 2) C 3 - O 4 / 89. RY*( 15) C 3 0.93 0.68 0.054 229. BD*( 2) C 3 - O 4 / 98. RY*( 2) O 4 0.68 0.84 0.051 229. BD*( 2) C 3 - O 4 /111. RY*( 15) O 4 0.57 1.57 0.064 229. BD*( 2) C 3 - O 4 /120. RY*( 2) O 5 0.56 0.58 0.039 231. BD*( 1) H 6 - O 9 /141. RY*( 1) H 6 2.00 2.03 0.179 231. BD*( 1) H 6 - O 9 /177. RY*( 5) O 9 0.77 1.37 0.092 231. BD*( 1) H 6 - O 9 /224. BD*( 1) C 1 - C 8 4.39 0.07 0.044 231. BD*( 1) H 6 - O 9 /226. BD*( 1) C 2 - C 3 1.20 0.07 0.022 231. BD*( 1) H 6 - O 9 /230. BD*( 1) C 3 - O 5 1.21 0.18 0.037 231. BD*( 1) H 6 - O 9 /232. BD*( 1) C 8 - O 9 2.27 0.12 0.041 234. BD*( 2) C 8 - O 10 /154. RY*( 4) C 8 1.27 2.61 0.130 234. BD*( 2) C 8 - O 10 /170. RY*( 20) C 8 0.67 0.68 0.048 234. BD*( 2) C 8 - O 10 /196. RY*( 2) O 10 0.64 0.89 0.054 234. BD*( 2) C 8 - O 10 /223. BD*( 2) C 1 - C 2 56.38 0.02 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H3O4) 1. BD ( 1) C 1 - C 2 1.98796 -0.63647 75(v),224(g),151(v),225(g) 226(g),227(g),233(v),228(v) 152(v) 2. BD ( 2) C 1 - C 2 1.89983 -0.15490 234(v),229(v),156(v),80(v) 3. BD ( 1) C 1 - C 8 1.98442 -0.52098 54(v),227(v),222(g),195(v) 233(g),173(v),152(g),57(v) 4. BD ( 1) C 1 - H 11 1.97443 -0.38732 226(v),232(v),53(v),222(g) 227(v),57(v),152(v),233(v) 5. BD ( 1) C 2 - C 3 1.98372 -0.50249 225(v),32(v),222(g),97(v) 119(v),76(g),36(v),31(v) 228(g) 6. BD ( 1) C 2 - H 7 1.97484 -0.38469 224(v),230(v),31(v),222(g) 225(v),36(v),76(v),228(v) 7. BD ( 1) C 3 - O 4 1.99485 -0.87032 230(g),222(v),75(g),226(g) 53(v) 8. BD ( 2) C 3 - O 4 1.97153 -0.20737 223(v),229(g),120(v) 9. BD ( 1) C 3 - O 5 1.99539 -0.81000 231(r),228(g),53(v),227(v) 75(g) 10. BD ( 1) H 6 - O 9 1.97432 -0.50794 233(v),152(v),231(g),153(v) 151(v),224(v) 11. BD ( 1) C 8 - O 9 1.99580 -0.81182 233(g),31(v),225(v),152(g) 12. BD ( 1) C 8 - O 10 1.99496 -0.89884 231(v),222(v),151(g),224(g) 232(g),31(v) 13. BD ( 2) C 8 - O 10 1.97455 -0.22569 223(v),234(g),174(v) 14. CR ( 1) C 1 1.99901 -9.91947 54(v),152(v),226(v),53(v) 222(g) 15. CR ( 1) C 2 1.99901 -9.91902 32(v),224(v),76(v),31(v) 222(g) 16. CR ( 1) C 3 1.99942 -10.01695 222(v),54(v) 17. CR ( 1) O 4 1.99976 -18.68238 75(v),76(v),230(v),226(v) 18. CR ( 1) O 5 1.99974 -18.72901 231(r),75(v),76(v),228(v) 19. CR ( 1) C 8 1.99940 -10.03416 222(v),32(v) 20. CR ( 1) O 9 1.99973 -18.75579 152(v),151(v),141(v) 21. CR ( 1) O 10 1.99975 -18.69595 151(v),152(v),224(v),232(v) 22. LP ( 1) O 4 1.98050 -0.54007 75(v),76(v),226(v),230(v) 88(v),99(g) 23. LP ( 2) O 4 1.88648 -0.09689 230(v),226(v),77(v),76(v) 222(r),79(v) 24. LP ( 1) O 5 1.96214 -0.42868 231(r),226(v),75(v),76(v) 141(r),119(g),228(v),121(g) 25. LP ( 2) O 5 1.76325 -0.24953 231(r),228(v),226(v),75(v) 77(v),142(r),76(v) 26. LP ( 3) O 5 1.69024 -0.12107 229(v),78(v),89(v) 27. LP ( 1) O 9 1.96561 -0.41852 224(v),152(v),151(v),141(v) 233(v),173(g) 28. LP ( 2) O 9 1.73884 -0.15195 234(v),154(v) 29. LP ( 1) O 10 1.98105 -0.55271 151(v),224(v),152(v),232(v) 163(v),197(g),159(v) 30. LP ( 2) O 10 1.88237 -0.11243 232(v),224(v),153(v),152(v) 222(r) 31. RY*( 1) C 1 0.00642 1.31503 32. RY*( 2) C 1 0.00458 1.09412 33. RY*( 3) C 1 0.00201 1.28263 34. RY*( 4) C 1 0.00082 1.00610 35. RY*( 5) C 1 0.00049 0.62138 36. RY*( 6) C 1 0.00048 2.60013 37. RY*( 7) C 1 0.00030 1.29056 38. RY*( 8) C 1 0.00025 1.34945 39. RY*( 9) C 1 0.00023 1.82039 40. RY*( 10) C 1 0.00010 1.63038 41. RY*( 11) C 1 0.00007 3.49962 42. RY*( 12) C 1 0.00005 3.03791 43. RY*( 13) C 1 0.00005 1.77251 44. RY*( 14) C 1 0.00002 2.51009 45. RY*( 15) C 1 0.00000 2.85735 46. RY*( 16) C 1 0.00000 0.69856 47. RY*( 17) C 1 0.00000 2.87897 48. RY*( 18) C 1 0.00000 3.36821 49. RY*( 19) C 1 0.00000 20.61358 50. RY*( 20) C 1 0.00001 2.91938 51. RY*( 21) C 1 0.00001 3.00367 52. RY*( 22) C 1 0.00000 3.45838 53. RY*( 1) C 2 0.00691 1.30657 54. RY*( 2) C 2 0.00477 1.09048 55. RY*( 3) C 2 0.00229 1.20962 56. RY*( 4) C 2 0.00090 0.94942 57. RY*( 5) C 2 0.00051 2.61182 58. RY*( 6) C 2 0.00044 0.65568 59. RY*( 7) C 2 0.00034 1.34780 60. RY*( 8) C 2 0.00032 1.32578 61. RY*( 9) C 2 0.00023 1.81115 62. RY*( 10) C 2 0.00010 1.50115 63. RY*( 11) C 2 0.00007 3.57997 64. RY*( 12) C 2 0.00005 3.12259 65. RY*( 13) C 2 0.00005 1.66336 66. RY*( 14) C 2 0.00002 2.47769 67. RY*( 15) C 2 0.00001 3.94916 68. RY*( 16) C 2 0.00000 0.60627 69. RY*( 17) C 2 0.00000 2.89249 70. RY*( 18) C 2 0.00000 3.42124 71. RY*( 19) C 2 0.00001 2.69578 72. RY*( 20) C 2 0.00000 20.86723 73. RY*( 21) C 2 0.00001 2.31642 74. RY*( 22) C 2 0.00000 3.25916 75. RY*( 1) C 3 0.01680 1.49409 76. RY*( 2) C 3 0.01015 1.50516 77. RY*( 3) C 3 0.00360 2.12171 78. RY*( 4) C 3 0.00280 2.86647 79. RY*( 5) C 3 0.00137 3.36709 80. RY*( 6) C 3 0.00097 1.41413 81. RY*( 7) C 3 0.00055 1.53617 82. RY*( 8) C 3 0.00031 1.34545 83. RY*( 9) C 3 0.00009 4.81320 84. RY*( 10) C 3 0.00007 2.24608 85. RY*( 11) C 3 0.00006 1.42954 86. RY*( 12) C 3 0.00003 4.55064 87. RY*( 13) C 3 0.00001 15.06691 88. RY*( 14) C 3 0.00001 2.56646 89. RY*( 15) C 3 0.00000 0.83483 90. RY*( 16) C 3 0.00000 2.92623 91. RY*( 17) C 3 0.00001 3.12239 92. RY*( 18) C 3 0.00000 2.80710 93. RY*( 19) C 3 0.00000 3.11157 94. RY*( 20) C 3 0.00001 3.38062 95. RY*( 21) C 3 0.00000 2.56227 96. RY*( 22) C 3 0.00000 3.12138 97. RY*( 1) O 4 0.00386 0.97803 98. RY*( 2) O 4 0.00126 0.99564 99. RY*( 3) O 4 0.00053 1.35153 100. RY*( 4) O 4 0.00042 1.90342 101. RY*( 5) O 4 0.00014 2.13771 102. RY*( 6) O 4 0.00010 1.67992 103. RY*( 7) O 4 0.00008 2.08437 104. RY*( 8) O 4 0.00004 2.42116 105. RY*( 9) O 4 0.00002 1.83021 106. RY*( 10) O 4 0.00002 1.15283 107. RY*( 11) O 4 0.00000 49.74224 108. RY*( 12) O 4 0.00000 5.16494 109. RY*( 13) O 4 0.00000 5.04374 110. RY*( 14) O 4 0.00000 6.70893 111. RY*( 15) O 4 0.00000 1.72689 112. RY*( 16) O 4 0.00000 6.76885 113. RY*( 17) O 4 0.00000 4.32221 114. RY*( 18) O 4 0.00000 6.79730 115. RY*( 19) O 4 0.00001 1.49955 116. RY*( 20) O 4 0.00000 6.65604 117. RY*( 21) O 4 0.00000 1.89013 118. RY*( 22) O 4 0.00000 6.99494 119. RY*( 1) O 5 0.00331 1.10393 120. RY*( 2) O 5 0.00226 0.73556 121. RY*( 3) O 5 0.00079 1.41057 122. RY*( 4) O 5 0.00056 0.93975 123. RY*( 5) O 5 0.00037 2.04030 124. RY*( 6) O 5 0.00015 1.80822 125. RY*( 7) O 5 0.00015 2.39081 126. RY*( 8) O 5 0.00012 1.87915 127. RY*( 9) O 5 0.00009 2.86514 128. RY*( 10) O 5 0.00005 2.26534 129. RY*( 11) O 5 0.00002 2.11275 130. RY*( 12) O 5 0.00001 4.65213 131. RY*( 13) O 5 0.00000 49.59312 132. RY*( 14) O 5 0.00000 6.36060 133. RY*( 15) O 5 0.00000 5.27442 134. RY*( 16) O 5 0.00000 6.63783 135. RY*( 17) O 5 0.00000 1.61446 136. RY*( 18) O 5 0.00000 6.37854 137. RY*( 19) O 5 0.00001 1.38476 138. RY*( 20) O 5 0.00000 6.52913 139. RY*( 21) O 5 0.00000 5.10280 140. RY*( 22) O 5 0.00000 6.85519 141. RY*( 1) H 6 0.00353 2.48956 142. RY*( 2) H 6 0.00126 3.23063 143. RY*( 3) H 6 0.00029 2.22211 144. RY*( 4) H 6 0.00020 2.26099 145. RY*( 5) H 6 0.00006 1.87988 146. RY*( 1) H 7 0.00150 1.06654 147. RY*( 2) H 7 0.00020 1.97329 148. RY*( 3) H 7 0.00017 2.46120 149. RY*( 4) H 7 0.00007 2.42006 150. RY*( 5) H 7 0.00005 2.83523 151. RY*( 1) C 8 0.01470 1.47749 152. RY*( 2) C 8 0.01013 1.54898 153. RY*( 3) C 8 0.00323 2.17710 154. RY*( 4) C 8 0.00263 2.75082 155. RY*( 5) C 8 0.00125 3.18845 156. RY*( 6) C 8 0.00108 1.48663 157. RY*( 7) C 8 0.00052 1.45588 158. RY*( 8) C 8 0.00034 1.25947 159. RY*( 9) C 8 0.00009 1.54836 160. RY*( 10) C 8 0.00010 5.93956 161. RY*( 11) C 8 0.00008 1.32426 162. RY*( 12) C 8 0.00003 3.14581 163. RY*( 13) C 8 0.00002 1.97580 164. RY*( 14) C 8 0.00001 11.20343 165. RY*( 15) C 8 0.00001 3.27912 166. RY*( 16) C 8 0.00000 2.91356 167. RY*( 17) C 8 0.00000 2.56709 168. RY*( 18) C 8 0.00000 2.88510 169. RY*( 19) C 8 0.00000 9.30960 170. RY*( 20) C 8 0.00000 0.82362 171. RY*( 21) C 8 0.00000 3.07706 172. RY*( 22) C 8 0.00000 2.69255 173. RY*( 1) O 9 0.00318 1.09781 174. RY*( 2) O 9 0.00206 0.73457 175. RY*( 3) O 9 0.00086 1.41341 176. RY*( 4) O 9 0.00054 1.10291 177. RY*( 5) O 9 0.00043 1.83225 178. RY*( 6) O 9 0.00016 1.49432 179. RY*( 7) O 9 0.00017 2.05470 180. RY*( 8) O 9 0.00014 2.03209 181. RY*( 9) O 9 0.00008 2.99828 182. RY*( 10) O 9 0.00006 2.23393 183. RY*( 11) O 9 0.00001 2.26556 184. RY*( 12) O 9 0.00002 2.83463 185. RY*( 13) O 9 0.00002 4.09176 186. RY*( 14) O 9 0.00000 6.63427 187. RY*( 15) O 9 0.00000 49.65451 188. RY*( 16) O 9 0.00000 6.54504 189. RY*( 17) O 9 0.00000 1.62713 190. RY*( 18) O 9 0.00000 6.47066 191. RY*( 19) O 9 0.00000 5.05745 192. RY*( 20) O 9 0.00000 6.13065 193. RY*( 21) O 9 0.00000 4.27870 194. RY*( 22) O 9 0.00000 6.84274 195. RY*( 1) O 10 0.00394 0.98478 196. RY*( 2) O 10 0.00109 1.03805 197. RY*( 3) O 10 0.00059 1.84959 198. RY*( 4) O 10 0.00037 1.24972 199. RY*( 5) O 10 0.00016 2.11530 200. RY*( 6) O 10 0.00013 1.68262 201. RY*( 7) O 10 0.00009 2.05423 202. RY*( 8) O 10 0.00005 2.32466 203. RY*( 9) O 10 0.00001 1.09324 204. RY*( 10) O 10 0.00002 1.89823 205. RY*( 11) O 10 0.00000 49.70691 206. RY*( 12) O 10 0.00000 5.14073 207. RY*( 13) O 10 0.00001 1.37237 208. RY*( 14) O 10 0.00000 6.51963 209. RY*( 15) O 10 0.00000 1.70937 210. RY*( 16) O 10 0.00000 6.75832 211. RY*( 17) O 10 0.00000 5.20719 212. RY*( 18) O 10 0.00000 6.76763 213. RY*( 19) O 10 0.00000 4.38721 214. RY*( 20) O 10 0.00000 6.82264 215. RY*( 21) O 10 0.00001 1.89286 216. RY*( 22) O 10 0.00000 6.98447 217. RY*( 1) H 11 0.00162 1.07355 218. RY*( 2) H 11 0.00022 1.97244 219. RY*( 3) H 11 0.00017 2.43964 220. RY*( 4) H 11 0.00007 2.46057 221. RY*( 5) H 11 0.00005 2.79667 222. BD*( 1) C 1 - C 2 0.01638 0.77770 223. BD*( 2) C 1 - C 2 0.05412 0.16631 224. BD*( 1) C 1 - C 8 0.07530 0.53708 225. BD*( 1) C 1 - H 11 0.01498 0.55469 226. BD*( 1) C 2 - C 3 0.08440 0.53364 227. BD*( 1) C 2 - H 7 0.01467 0.55880 228. BD*( 1) C 3 - O 4 0.03395 0.73650 229. BD*( 2) C 3 - O 4 0.34246 0.15712 223(v),78(g),89(g),98(g) 111(g),120(v) 230. BD*( 1) C 3 - O 5 0.06439 0.64439 231. BD*( 1) H 6 - O 9 0.19767 0.46318 224(v),141(g),232(g),230(r) 226(r),177(g) 232. BD*( 1) C 8 - O 9 0.07222 0.58784 233. BD*( 1) C 8 - O 10 0.02527 0.73566 234. BD*( 2) C 8 - O 10 0.30928 0.14526 223(v),154(g),170(g),196(g) ------------------------------- Total Lewis 58.55290 ( 97.5882%) Valence non-Lewis 1.30509 ( 2.1752%) Rydberg non-Lewis 0.14200 ( 0.2367%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H3O4(1-)\BESSELMAN\04-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C4H3O4(-1) hydrogen maleate\\-1,1\C\C,1,1.339938649\C,2,1 .516110972,1,131.0862875\O,3,1.236612726,2,115.9765898,1,180.,0\O,3,1. 283413617,2,118.1685487,1,0.,0\H,5,1.305851011,3,112.3942146,2,0.,0\H, 2,1.086413799,1,117.2787903,3,180.,0\C,1,1.504085676,2,131.0669202,3,0 .,0\O,8,1.303941574,1,118.7246175,2,0.,0\O,8,1.228261758,1,117.7753821 ,2,180.,0\H,1,1.085976868,2,117.8629544,3,180.,0\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-455.3799486\RMSD=3.037e-09\Dipole=-1.1131567,0.,-0 .3130884\Quadrupole=7.5435065,11.5797085,-19.123215,0.,-0.1669204,0.\P G=CS [SG(C4H3O4)]\\@ The archive entry for this job was punched. ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 31.6 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 20:11:49 2024.