Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199096/Gau-1592424.inp" -scrdir="/scratch/webmo-1704971/199096/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1592425. 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 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #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; --------------------- C3H4O4 malonic acid 2 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 3 A2 1 D1 0 H 4 B4 2 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 O 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.506 B2 1.2135 B3 1.33898 B4 0.97166 B5 1.53452 B6 1.33532 B7 0.98263 B8 1.19986 B9 1.08982 B10 1.0955 A1 125.50359 A2 122.29081 A3 107.82471 A4 118.00634 A5 117.66763 A6 109.61364 A7 119.87253 A8 109.96923 A9 107.30695 D1 -178.95647 D2 0.47524 D3 15.31662 D4 -14.02928 D5 4.56693 D6 167.52269 D7 140.19059 D8 -105.41393 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 1.505998 3 8 0 0.987882 0.000000 2.210740 4 8 0 -1.239567 0.020614 2.011889 5 1 0 -1.165205 0.041864 2.980468 6 6 0 1.306701 -0.357881 -0.720565 7 8 0 2.430053 -0.368295 0.001281 8 1 0 2.216572 -0.202852 0.946061 9 8 0 1.296137 -0.588055 -1.898089 10 1 0 -0.786840 -0.655789 -0.372190 11 1 0 -0.277991 1.008283 -0.325902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505998 0.000000 3 O 2.421422 1.213496 0.000000 4 O 2.363186 1.338984 2.236403 0.000000 5 H 3.200413 1.879765 2.286922 0.971661 0.000000 6 C 1.534523 2.606363 2.970232 3.754071 4.468530 7 O 2.457804 2.881835 2.664059 4.202370 4.687181 8 H 2.418548 2.295184 1.774893 3.623649 3.954126 9 O 2.372451 3.689659 4.162128 4.699809 5.500483 10 H 1.089817 2.139338 3.201753 2.519189 3.445314 11 H 1.095503 2.109448 3.008924 2.713924 3.557133 6 7 8 9 10 6 C 0.000000 7 O 1.335324 0.000000 8 H 1.905135 0.982626 0.000000 9 O 1.199856 2.222986 3.014095 0.000000 10 H 2.143136 3.251236 3.311106 2.582973 0.000000 11 H 2.129181 3.055408 3.050833 2.738238 1.740749 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023634 -0.822105 0.176146 2 6 0 1.222416 0.008814 0.018151 3 8 0 1.265374 1.221549 0.017338 4 8 0 2.321385 -0.745954 -0.106230 5 1 0 3.084847 -0.149614 -0.181266 6 6 0 -1.380212 -0.128482 -0.006457 7 8 0 -1.398510 1.206713 -0.009365 8 1 0 -0.478851 1.549299 0.039790 9 8 0 -2.378249 -0.786086 -0.111974 10 1 0 0.014476 -1.681142 -0.493410 11 1 0 -0.011888 -1.237678 1.189698 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0507895 1.7634620 1.3839132 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 0.8588500000D+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 **** 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 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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8466455543 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= 213 RedAO= T EigKep= 4.26D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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. 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) = -417.800890038 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0033 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21979 -19.17307 -19.16888 -19.11848 -10.35944 Alpha occ. eigenvalues -- -10.32144 -10.23133 -1.16554 -1.11699 -1.07509 Alpha occ. eigenvalues -- -1.03521 -0.81753 -0.67930 -0.63005 -0.55344 Alpha occ. eigenvalues -- -0.54391 -0.53586 -0.52069 -0.47169 -0.46433 Alpha occ. eigenvalues -- -0.44653 -0.41848 -0.39367 -0.37843 -0.33957 Alpha occ. eigenvalues -- -0.33041 -0.29363 Alpha virt. eigenvalues -- -0.04947 -0.02553 -0.01259 0.00811 0.03149 Alpha virt. eigenvalues -- 0.03638 0.05801 0.06501 0.07122 0.07404 Alpha virt. eigenvalues -- 0.08453 0.10638 0.10889 0.12809 0.13736 Alpha virt. eigenvalues -- 0.15824 0.17178 0.17299 0.17989 0.20252 Alpha virt. eigenvalues -- 0.21159 0.21303 0.22328 0.22952 0.23900 Alpha virt. eigenvalues -- 0.25072 0.26126 0.27560 0.28468 0.28887 Alpha virt. eigenvalues -- 0.29826 0.31036 0.31593 0.32944 0.33488 Alpha virt. eigenvalues -- 0.35331 0.36501 0.37377 0.41201 0.43265 Alpha virt. eigenvalues -- 0.47210 0.49097 0.50222 0.52039 0.52785 Alpha virt. eigenvalues -- 0.54784 0.59000 0.61485 0.62789 0.63415 Alpha virt. eigenvalues -- 0.64888 0.68112 0.68969 0.71832 0.73239 Alpha virt. eigenvalues -- 0.76890 0.80409 0.84979 0.86196 0.90045 Alpha virt. eigenvalues -- 0.91313 0.97130 0.98601 1.00959 1.01255 Alpha virt. eigenvalues -- 1.02909 1.03792 1.06364 1.06979 1.08926 Alpha virt. eigenvalues -- 1.10252 1.13048 1.15090 1.17072 1.17903 Alpha virt. eigenvalues -- 1.19072 1.21174 1.24248 1.27617 1.29283 Alpha virt. eigenvalues -- 1.30303 1.35770 1.37304 1.46185 1.47345 Alpha virt. eigenvalues -- 1.51278 1.51645 1.53183 1.57472 1.59001 Alpha virt. eigenvalues -- 1.60339 1.65651 1.70718 1.71242 1.78614 Alpha virt. eigenvalues -- 1.83617 1.84826 1.88779 1.89319 1.94149 Alpha virt. eigenvalues -- 1.96779 2.01246 2.07285 2.12838 2.15565 Alpha virt. eigenvalues -- 2.16406 2.25436 2.27416 2.31369 2.33920 Alpha virt. eigenvalues -- 2.38047 2.39493 2.44963 2.51332 2.55560 Alpha virt. eigenvalues -- 2.57329 2.64052 2.65092 2.71056 2.72846 Alpha virt. eigenvalues -- 2.80155 2.82184 2.88861 2.92761 2.96832 Alpha virt. eigenvalues -- 3.09471 3.19434 3.20240 3.27666 3.32207 Alpha virt. eigenvalues -- 3.32796 3.35234 3.37876 3.40645 3.46061 Alpha virt. eigenvalues -- 3.49606 3.55324 3.56914 3.59486 3.61814 Alpha virt. eigenvalues -- 3.66632 3.74464 3.83841 3.90476 4.16669 Alpha virt. eigenvalues -- 4.26428 4.39810 4.92029 4.96375 5.00506 Alpha virt. eigenvalues -- 5.05181 5.19735 5.21964 5.37907 5.46888 Alpha virt. eigenvalues -- 5.73291 5.78945 6.05996 6.13085 6.70676 Alpha virt. eigenvalues -- 6.76196 6.76700 6.80754 6.85674 6.90674 Alpha virt. eigenvalues -- 6.92618 6.96177 6.97626 7.01330 7.04404 Alpha virt. eigenvalues -- 7.07200 7.08833 7.13911 7.19062 7.21559 Alpha virt. eigenvalues -- 7.24558 7.29996 7.35951 7.40239 23.91152 Alpha virt. eigenvalues -- 23.99814 24.10087 49.87677 49.90801 49.96878 Alpha virt. eigenvalues -- 50.01936 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues 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4PX 0.03592 39 4PY -0.06193 40 4PZ 0.19674 41 5S 0.09619 42 5PX 0.01726 43 5PY 0.02507 44 5PZ 0.02344 45 6D 0 0.00357 46 6D+1 0.00332 47 6D-1 0.00844 48 6D+2 0.01270 49 6D-2 0.01918 50 7D 0 0.00276 51 7D+1 0.02822 52 7D-1 0.05868 53 7D+2 0.07064 54 7D-2 0.12083 55 3 O 1S 1.08392 56 2S 0.90903 57 2PX 0.37392 58 2PY 0.30648 59 2PZ 0.29317 60 3S 1.00912 61 3PX 0.75426 62 3PY 0.64445 63 3PZ 0.61791 64 4S 0.90563 65 4PX 0.61015 66 4PY 0.34020 67 4PZ 0.50970 68 5S 0.03983 69 5PX 0.05176 70 5PY -0.00245 71 5PZ 0.02161 72 6D 0 0.00050 73 6D+1 0.00001 74 6D-1 0.00072 75 6D+2 0.00157 76 6D-2 0.00056 77 7D 0 0.00191 78 7D+1 0.00021 79 7D-1 0.01223 80 7D+2 0.00675 81 7D-2 0.00736 82 4 O 1S 1.08389 83 2S 0.90907 84 2PX 0.27455 85 2PY 0.34196 86 2PZ 0.36244 87 3S 1.00494 88 3PX 0.60789 89 3PY 0.71295 90 3PZ 0.74423 91 4S 0.83252 92 4PX 0.35758 93 4PY 0.48062 94 4PZ 0.60302 95 5S -0.01330 96 5PX -0.01266 97 5PY 0.02425 98 5PZ 0.03567 99 6D 0 0.00044 100 6D+1 0.00009 101 6D-1 0.00026 102 6D+2 0.00023 103 6D-2 0.00156 104 7D 0 0.00292 105 7D+1 0.00272 106 7D-1 0.00447 107 7D+2 0.00375 108 7D-2 0.01265 109 5 H 1S 0.26158 110 2S 0.33917 111 3S 0.03372 112 4PX 0.02459 113 4PY 0.01809 114 4PZ 0.01640 115 6 C 1S 1.10367 116 2S 0.88481 117 2PX 0.24505 118 2PY 0.21566 119 2PZ 0.15897 120 3S 0.78158 121 3PX 0.50148 122 3PY 0.44472 123 3PZ 0.37655 124 4S 0.17468 125 4PX 0.02760 126 4PY -0.04931 127 4PZ 0.20751 128 5S 0.12957 129 5PX 0.00785 130 5PY 0.02417 131 5PZ 0.02588 132 6D 0 0.00361 133 6D+1 0.00489 134 6D-1 0.00692 135 6D+2 0.01967 136 6D-2 0.01372 137 7D 0 0.00331 138 7D+1 0.02866 139 7D-1 0.05425 140 7D+2 0.11833 141 7D-2 0.08561 142 7 O 1S 1.08388 143 2S 0.90908 144 2PX 0.33125 145 2PY 0.29145 146 2PZ 0.35746 147 3S 1.00349 148 3PX 0.69159 149 3PY 0.63763 150 3PZ 0.73432 151 4S 0.83160 152 4PX 0.44721 153 4PY 0.39255 154 4PZ 0.60479 155 5S -0.00351 156 5PX 0.02834 157 5PY 0.00062 158 5PZ 0.03718 159 6D 0 0.00044 160 6D+1 0.00011 161 6D-1 0.00024 162 6D+2 0.00136 163 6D-2 0.00040 164 7D 0 0.00298 165 7D+1 0.00166 166 7D-1 0.00615 167 7D+2 0.01069 168 7D-2 0.00492 169 8 H 1S 0.25154 170 2S 0.33720 171 3S 0.00406 172 4PX 0.03902 173 4PY 0.01473 174 4PZ 0.01651 175 9 O 1S 1.08393 176 2S 0.90903 177 2PX 0.33110 178 2PY 0.35702 179 2PZ 0.28420 180 3S 1.01410 181 3PX 0.68318 182 3PY 0.72841 183 3PZ 0.60270 184 4S 0.89524 185 4PX 0.40240 186 4PY 0.50908 187 4PZ 0.48681 188 5S 0.04927 189 5PX 0.00399 190 5PY 0.04922 191 5PZ 0.01344 192 6D 0 0.00053 193 6D+1 0.00058 194 6D-1 0.00025 195 6D+2 0.00077 196 6D-2 0.00151 197 7D 0 0.00186 198 7D+1 0.00954 199 7D-1 0.00386 200 7D+2 0.00740 201 7D-2 0.00595 202 10 H 1S 0.27429 203 2S 0.48639 204 3S 0.04770 205 4PX 0.00422 206 4PY 0.01319 207 4PZ 0.00899 208 11 H 1S 0.27052 209 2S 0.49080 210 3S 0.04194 211 4PX 0.00437 212 4PY 0.00735 213 4PZ 0.01431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.530831 -0.164615 -0.025803 -0.081851 -0.006381 0.099235 2 C -0.164615 5.027857 0.411084 0.309750 -0.006056 0.074962 3 O -0.025803 0.411084 8.187525 -0.089886 0.025640 -0.027449 4 O -0.081851 0.309750 -0.089886 7.964649 0.260501 0.011011 5 H -0.006381 -0.006056 0.025640 0.260501 0.420145 0.000062 6 C 0.099235 0.074962 -0.027449 0.011011 0.000062 4.838937 7 O -0.059595 0.011226 -0.023539 -0.002282 0.000243 0.284018 8 H 0.046657 -0.045133 0.043875 0.002141 -0.000099 -0.012386 9 O -0.087959 0.026441 0.001892 -0.001048 0.000084 0.401082 10 H 0.446876 -0.041644 0.000688 0.001664 0.000108 -0.052890 11 H 0.399839 -0.043661 -0.003514 0.004051 -0.000704 -0.017155 7 8 9 10 11 1 C -0.059595 0.046657 -0.087959 0.446876 0.399839 2 C 0.011226 -0.045133 0.026441 -0.041644 -0.043661 3 O -0.023539 0.043875 0.001892 0.000688 -0.003514 4 O -0.002282 0.002141 -0.001048 0.001664 0.004051 5 H 0.000243 -0.000099 0.000084 0.000108 -0.000704 6 C 0.284018 -0.012386 0.401082 -0.052890 -0.017155 7 O 7.960937 0.276946 -0.041988 0.003617 -0.001700 8 H 0.276946 0.351258 0.000019 -0.000391 0.000177 9 O -0.041988 0.000019 8.133815 -0.000044 0.003048 10 H 0.003617 -0.000391 -0.000044 0.503018 -0.026214 11 H -0.001700 0.000177 0.003048 -0.026214 0.515131 Mulliken charges: 1 1 C -0.097233 2 C 0.439790 3 O -0.500513 4 O -0.378701 5 H 0.306458 6 C 0.400573 7 O -0.407884 8 H 0.336937 9 O -0.435343 10 H 0.165213 11 H 0.170702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238682 2 C 0.439790 3 O -0.500513 4 O -0.072243 6 C 0.400573 7 O -0.070947 9 O -0.435343 Electronic spatial extent (au): = 783.2176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0565 Y= -0.7413 Z= 0.4557 Tot= 5.1308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1601 YY= -43.3059 ZZ= -38.1971 XY= -1.4531 XZ= -1.2235 YZ= -0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9391 YY= -1.0848 ZZ= 4.0239 XY= -1.4531 XZ= -1.2235 YZ= -0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0992 YYY= 2.1823 ZZZ= 0.5869 XYY= -0.0648 XXY= 7.9896 XXZ= -0.8484 XZZ= 0.9115 YZZ= -0.5169 YYZ= 0.1853 XYZ= 0.1104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.5028 YYYY= -220.3587 ZZZZ= -42.0689 XXXY= -8.0355 XXXZ= -12.8883 YYYX= -5.0102 YYYZ= 1.5496 ZZZX= -0.5187 ZZZY= -1.1463 XXYY= -177.8804 XXZZ= -116.7672 YYZZ= -43.2986 XXYZ= -1.1555 YYXZ= -0.4464 ZZXY= 0.4372 N-N= 3.018466455543D+02 E-N=-1.585779750324D+03 KE= 4.164091940676D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.219785 29.127656 2 O -19.173067 29.127581 3 O -19.168876 29.126965 4 O -19.118481 29.127132 5 O -10.359437 15.958785 6 O -10.321438 15.958822 7 O -10.231328 15.953200 8 O -1.165541 2.528200 9 O -1.116989 2.553169 10 O -1.075090 2.871529 11 O -1.035215 2.841552 12 O -0.817528 1.590214 13 O -0.679301 1.988299 14 O -0.630054 2.100445 15 O -0.553435 1.958073 16 O -0.543912 2.187341 17 O -0.535864 1.556698 18 O -0.520692 1.553386 19 O -0.471692 1.745137 20 O -0.464330 2.449297 21 O -0.446534 2.343000 22 O -0.418475 1.667418 23 O -0.393670 2.204020 24 O -0.378429 2.387014 25 O -0.339567 2.497531 26 O -0.330410 2.381077 27 O -0.293626 2.421054 28 V -0.049468 1.997386 29 V -0.025535 0.594267 30 V -0.012592 1.878502 31 V 0.008114 0.650994 32 V 0.031487 0.389220 33 V 0.036383 0.337678 34 V 0.058007 0.359518 35 V 0.065009 0.348603 36 V 0.071220 0.403421 37 V 0.074044 0.320010 38 V 0.084527 0.319161 39 V 0.106375 0.617900 40 V 0.108886 0.424487 41 V 0.128094 0.626005 42 V 0.137361 0.736537 43 V 0.158242 0.868603 44 V 0.171780 1.174726 45 V 0.172990 1.000852 46 V 0.179890 1.171906 47 V 0.202524 1.015532 48 V 0.211588 1.599243 49 V 0.213028 0.743227 50 V 0.223283 0.729135 51 V 0.229524 0.722195 52 V 0.239002 0.643485 53 V 0.250718 0.739847 54 V 0.261255 0.865710 55 V 0.275604 1.038915 56 V 0.284679 0.703235 57 V 0.288866 1.063333 58 V 0.298263 0.724171 59 V 0.310355 1.000275 60 V 0.315933 1.144518 61 V 0.329441 0.863794 62 V 0.334878 1.129659 63 V 0.353309 1.082533 64 V 0.365014 1.136864 65 V 0.373768 2.225806 66 V 0.412008 1.901324 67 V 0.432651 1.235835 68 V 0.472103 2.062108 69 V 0.490970 1.897561 70 V 0.502216 1.968549 71 V 0.520391 1.522091 72 V 0.527845 1.528850 73 V 0.547840 1.483454 74 V 0.590002 1.499175 75 V 0.614849 1.602372 76 V 0.627887 1.491323 77 V 0.634146 1.755885 78 V 0.648882 1.832299 79 V 0.681125 1.691976 80 V 0.689689 1.703518 81 V 0.718323 1.554874 82 V 0.732393 2.067132 83 V 0.768905 1.769722 84 V 0.804089 1.867491 85 V 0.849793 1.673211 86 V 0.861959 2.278670 87 V 0.900452 1.971848 88 V 0.913135 1.681971 89 V 0.971303 2.087352 90 V 0.986013 2.151661 91 V 1.009589 1.790400 92 V 1.012553 2.284167 93 V 1.029092 2.112919 94 V 1.037921 2.334051 95 V 1.063637 2.240620 96 V 1.069787 2.174201 97 V 1.089262 2.423870 98 V 1.102518 2.410019 99 V 1.130480 2.588057 100 V 1.150897 2.430173 101 V 1.170716 2.528896 102 V 1.179027 2.529441 103 V 1.190722 2.440850 104 V 1.211743 2.573640 105 V 1.242476 2.435638 106 V 1.276174 2.215233 107 V 1.292834 2.448579 108 V 1.303030 2.301694 109 V 1.357703 2.925537 110 V 1.373042 2.901588 111 V 1.461846 2.949509 112 V 1.473450 3.475244 113 V 1.512776 3.362046 114 V 1.516452 2.613281 115 V 1.531832 3.488508 116 V 1.574715 3.175842 117 V 1.590015 2.761087 118 V 1.603393 3.111767 119 V 1.656513 2.757495 120 V 1.707181 2.882034 121 V 1.712418 3.315061 122 V 1.786143 2.999350 123 V 1.836173 3.263111 124 V 1.848261 3.269529 125 V 1.887795 3.366762 126 V 1.893185 3.062800 127 V 1.941494 3.184748 128 V 1.967789 2.967443 129 V 2.012457 2.999536 130 V 2.072854 3.061647 131 V 2.128381 3.597572 132 V 2.155650 3.317943 133 V 2.164059 3.361244 134 V 2.254356 3.939591 135 V 2.274157 3.404139 136 V 2.313685 3.982419 137 V 2.339200 4.320598 138 V 2.380467 3.518924 139 V 2.394933 3.986874 140 V 2.449635 3.864807 141 V 2.513324 4.077630 142 V 2.555596 4.175384 143 V 2.573293 4.163560 144 V 2.640517 4.294217 145 V 2.650923 4.214014 146 V 2.710562 4.481579 147 V 2.728458 4.382069 148 V 2.801550 4.477091 149 V 2.821839 5.787601 150 V 2.888611 5.280963 151 V 2.927613 6.082533 152 V 2.968317 5.216825 153 V 3.094706 5.534069 154 V 3.194338 5.738886 155 V 3.202405 6.104038 156 V 3.276660 5.106889 157 V 3.322069 5.632388 158 V 3.327957 5.499867 159 V 3.352338 5.409810 160 V 3.378762 5.722588 161 V 3.406445 5.196167 162 V 3.460606 5.806916 163 V 3.496057 6.609168 164 V 3.553239 6.069728 165 V 3.569141 5.712610 166 V 3.594856 6.042450 167 V 3.618140 5.711168 168 V 3.666319 6.496572 169 V 3.744639 6.089501 170 V 3.838415 6.660058 171 V 3.904764 6.374009 172 V 4.166687 6.290382 173 V 4.264281 7.040663 174 V 4.398099 7.938893 175 V 4.920286 11.766933 176 V 4.963747 11.776376 177 V 5.005065 11.805230 178 V 5.051808 11.803199 179 V 5.197348 11.886263 180 V 5.219639 11.862535 181 V 5.379073 11.955685 182 V 5.468884 11.975659 183 V 5.732908 12.323103 184 V 5.789447 12.222355 185 V 6.059958 12.226597 186 V 6.130852 12.234230 187 V 6.706760 10.187829 188 V 6.761957 10.254064 189 V 6.766996 10.195807 190 V 6.807544 10.259692 191 V 6.856737 10.279210 192 V 6.906740 10.426233 193 V 6.926178 10.441641 194 V 6.961766 10.475708 195 V 6.976262 10.421877 196 V 7.013297 10.493522 197 V 7.044045 10.500867 198 V 7.072005 10.559671 199 V 7.088331 10.529675 200 V 7.139107 10.590571 201 V 7.190620 10.701068 202 V 7.215593 10.679318 203 V 7.245576 10.818386 204 V 7.299963 10.795730 205 V 7.359512 10.831150 206 V 7.402391 10.814375 207 V 23.911524 60.346162 208 V 23.998136 60.446713 209 V 24.100865 60.502072 210 V 49.876765 123.702092 211 V 49.908006 123.706013 212 V 49.968778 123.678493 213 V 50.019359 123.676947 Total kinetic energy from orbitals= 4.164091940676D+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: C3H4O4 malonic acid 2 Storage needed: 137079 in NPA, 182263 in NBO ( 104856885 available) GSVD: LWork= 16577 too small for GESVD, short by 39945 words or 39945 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.09678 2 C 1 S Val( 2S) 1.09272 -0.30957 3 C 1 S Ryd( 4S) 0.00144 1.25332 4 C 1 S Ryd( 3S) 0.00011 1.19725 5 C 1 S Ryd( 5S) 0.00000 22.89658 6 C 1 px Val( 2p) 1.06963 -0.15526 7 C 1 px Ryd( 4p) 0.00441 0.80991 8 C 1 px Ryd( 3p) 0.00025 0.59807 9 C 1 px Ryd( 5p) 0.00015 2.85926 10 C 1 py Val( 2p) 1.18253 -0.16412 11 C 1 py Ryd( 4p) 0.00404 0.66016 12 C 1 py Ryd( 3p) 0.00021 0.49230 13 C 1 py Ryd( 5p) 0.00005 2.85370 14 C 1 pz Val( 2p) 1.23913 -0.16357 15 C 1 pz Ryd( 4p) 0.00074 0.62414 16 C 1 pz Ryd( 3p) 0.00015 0.35723 17 C 1 pz Ryd( 5p) 0.00004 2.91158 18 C 1 dxy Ryd( 3d) 0.00227 1.74162 19 C 1 dxy Ryd( 4d) 0.00010 3.47402 20 C 1 dxz Ryd( 3d) 0.00059 1.10216 21 C 1 dxz Ryd( 4d) 0.00011 3.01811 22 C 1 dyz Ryd( 3d) 0.00131 1.29507 23 C 1 dyz Ryd( 4d) 0.00024 3.33246 24 C 1 dx2y2 Ryd( 3d) 0.00095 1.40225 25 C 1 dx2y2 Ryd( 4d) 0.00022 3.38808 26 C 1 dz2 Ryd( 3d) 0.00178 1.39945 27 C 1 dz2 Ryd( 4d) 0.00009 3.36211 28 C 2 S Cor( 1S) 1.99946 -10.24478 29 C 2 S Val( 2S) 0.77777 -0.19951 30 C 2 S Ryd( 3S) 0.00457 0.77483 31 C 2 S Ryd( 4S) 0.00017 1.39371 32 C 2 S Ryd( 5S) 0.00006 21.80729 33 C 2 px Val( 2p) 0.84542 -0.11631 34 C 2 px Ryd( 4p) 0.00549 1.17965 35 C 2 px Ryd( 3p) 0.00079 0.42217 36 C 2 px Ryd( 5p) 0.00023 2.38373 37 C 2 py Val( 2p) 0.77633 -0.06332 38 C 2 py Ryd( 4p) 0.01788 1.16719 39 C 2 py Ryd( 3p) 0.00056 0.39021 40 C 2 py Ryd( 5p) 0.00015 2.41432 41 C 2 pz Val( 2p) 0.72798 -0.17905 42 C 2 pz Ryd( 4p) 0.00136 0.76563 43 C 2 pz Ryd( 3p) 0.00045 0.26582 44 C 2 pz Ryd( 5p) 0.00018 2.36860 45 C 2 dxy Ryd( 4d) 0.00220 3.34402 46 C 2 dxy Ryd( 3d) 0.00008 3.14478 47 C 2 dxz Ryd( 4d) 0.00085 2.59284 48 C 2 dxz Ryd( 3d) 0.00007 2.37909 49 C 2 dyz Ryd( 4d) 0.00170 2.80692 50 C 2 dyz Ryd( 3d) 0.00005 2.49001 51 C 2 dx2y2 Ryd( 4d) 0.00131 3.33064 52 C 2 dx2y2 Ryd( 3d) 0.00008 3.10328 53 C 2 dz2 Ryd( 4d) 0.00037 2.80208 54 C 2 dz2 Ryd( 3d) 0.00019 2.59585 55 O 3 S Cor( 1S) 1.99971 -18.90418 56 O 3 S Val( 2S) 1.70450 -0.95547 57 O 3 S Ryd( 3S) 0.00122 1.15721 58 O 3 S Ryd( 4S) 0.00018 1.36253 59 O 3 S Ryd( 5S) 0.00000 49.50019 60 O 3 px Val( 2p) 1.83446 -0.32784 61 O 3 px Ryd( 3p) 0.00431 0.76194 62 O 3 px Ryd( 4p) 0.00028 0.96633 63 O 3 px Ryd( 5p) 0.00000 5.11109 64 O 3 py Val( 2p) 1.57052 -0.36277 65 O 3 py Ryd( 3p) 0.00090 0.57574 66 O 3 py Ryd( 4p) 0.00019 1.12789 67 O 3 py Ryd( 5p) 0.00009 5.54289 68 O 3 pz Val( 2p) 1.49509 -0.31426 69 O 3 pz Ryd( 3p) 0.00124 0.50516 70 O 3 pz Ryd( 4p) 0.00021 0.86368 71 O 3 pz Ryd( 5p) 0.00001 4.93679 72 O 3 dxy Ryd( 3d) 0.00554 1.71552 73 O 3 dxy Ryd( 4d) 0.00008 6.91344 74 O 3 dxz Ryd( 3d) 0.00034 1.42972 75 O 3 dxz Ryd( 4d) 0.00001 6.69266 76 O 3 dyz Ryd( 3d) 0.00616 1.56711 77 O 3 dyz Ryd( 4d) 0.00003 6.83057 78 O 3 dx2y2 Ryd( 3d) 0.00722 2.01583 79 O 3 dx2y2 Ryd( 4d) 0.00004 7.00842 80 O 3 dz2 Ryd( 3d) 0.00234 1.67609 81 O 3 dz2 Ryd( 4d) 0.00001 6.83222 82 O 4 S Cor( 1S) 1.99974 -19.00356 83 O 4 S Val( 2S) 1.67706 -0.98830 84 O 4 S Ryd( 3S) 0.00054 1.23515 85 O 4 S Ryd( 4S) 0.00009 2.35420 86 O 4 S Ryd( 5S) 0.00000 49.13046 87 O 4 px Val( 2p) 1.43422 -0.37562 88 O 4 px Ryd( 3p) 0.00223 0.53951 89 O 4 px Ryd( 4p) 0.00014 1.45656 90 O 4 px Ryd( 5p) 0.00006 4.99781 91 O 4 py Val( 2p) 1.73778 -0.39687 92 O 4 py Ryd( 3p) 0.00147 0.52213 93 O 4 py Ryd( 4p) 0.00016 1.37571 94 O 4 py Ryd( 5p) 0.00005 4.79248 95 O 4 pz Val( 2p) 1.80160 -0.38389 96 O 4 pz Ryd( 3p) 0.00126 0.41761 97 O 4 pz Ryd( 4p) 0.00005 1.17094 98 O 4 pz Ryd( 5p) 0.00001 4.56998 99 O 4 dxy Ryd( 3d) 0.00677 2.02216 100 O 4 dxy Ryd( 4d) 0.00005 6.96896 101 O 4 dxz Ryd( 3d) 0.00054 1.43364 102 O 4 dxz Ryd( 4d) 0.00003 6.71770 103 O 4 dyz Ryd( 3d) 0.00413 1.42521 104 O 4 dyz Ryd( 4d) 0.00001 6.69327 105 O 4 dx2y2 Ryd( 3d) 0.00336 1.64166 106 O 4 dx2y2 Ryd( 4d) 0.00007 6.85845 107 O 4 dz2 Ryd( 3d) 0.00334 1.65281 108 O 4 dz2 Ryd( 4d) 0.00000 6.78546 109 H 5 S Val( 1S) 0.49888 0.04688 110 H 5 S Ryd( 2S) 0.00134 1.17527 111 H 5 S Ryd( 3S) 0.00043 1.57318 112 H 5 px Ryd( 2p) 0.00030 2.54172 113 H 5 py Ryd( 2p) 0.00034 2.28271 114 H 5 pz Ryd( 2p) 0.00059 1.85029 115 C 6 S Cor( 1S) 1.99947 -10.20899 116 C 6 S Val( 2S) 0.76183 -0.15330 117 C 6 S Ryd( 3S) 0.00453 0.84441 118 C 6 S Ryd( 4S) 0.00016 1.27884 119 C 6 S Ryd( 5S) 0.00005 21.82632 120 C 6 px Val( 2p) 0.86959 -0.05716 121 C 6 px Ryd( 4p) 0.01336 1.27622 122 C 6 px Ryd( 3p) 0.00087 0.50184 123 C 6 px Ryd( 5p) 0.00022 2.22011 124 C 6 py Val( 2p) 0.74682 -0.03980 125 C 6 py Ryd( 4p) 0.01043 1.22119 126 C 6 py Ryd( 3p) 0.00064 0.47547 127 C 6 py Ryd( 5p) 0.00019 2.34335 128 C 6 pz Val( 2p) 0.76620 -0.14353 129 C 6 pz Ryd( 4p) 0.00204 0.79975 130 C 6 pz Ryd( 3p) 0.00043 0.28978 131 C 6 pz Ryd( 5p) 0.00028 2.38345 132 C 6 dxy Ryd( 4d) 0.00159 3.37389 133 C 6 dxy Ryd( 3d) 0.00006 3.20659 134 C 6 dxz Ryd( 4d) 0.00095 2.71911 135 C 6 dxz Ryd( 3d) 0.00004 2.42358 136 C 6 dyz Ryd( 4d) 0.00151 2.77353 137 C 6 dyz Ryd( 3d) 0.00007 2.51116 138 C 6 dx2y2 Ryd( 4d) 0.00237 3.41493 139 C 6 dx2y2 Ryd( 3d) 0.00006 3.06146 140 C 6 dz2 Ryd( 4d) 0.00035 2.87887 141 C 6 dz2 Ryd( 3d) 0.00015 2.68066 142 O 7 S Cor( 1S) 1.99972 -18.95415 143 O 7 S Val( 2S) 1.67042 -0.93930 144 O 7 S Ryd( 3S) 0.00086 1.11141 145 O 7 S Ryd( 4S) 0.00034 1.56675 146 O 7 S Ryd( 5S) 0.00000 49.60934 147 O 7 px Val( 2p) 1.68614 -0.33903 148 O 7 px Ryd( 3p) 0.00201 0.69337 149 O 7 px Ryd( 4p) 0.00015 1.39499 150 O 7 px Ryd( 5p) 0.00004 5.02614 151 O 7 py Val( 2p) 1.51031 -0.34474 152 O 7 py Ryd( 3p) 0.00150 0.58661 153 O 7 py Ryd( 4p) 0.00019 1.34527 154 O 7 py Ryd( 5p) 0.00007 4.92130 155 O 7 pz Val( 2p) 1.79129 -0.33924 156 O 7 pz Ryd( 3p) 0.00182 0.43600 157 O 7 pz Ryd( 4p) 0.00014 1.18507 158 O 7 pz Ryd( 5p) 0.00001 4.65601 159 O 7 dxy Ryd( 3d) 0.00344 1.74710 160 O 7 dxy Ryd( 4d) 0.00006 6.91801 161 O 7 dxz Ryd( 3d) 0.00278 1.39215 162 O 7 dxz Ryd( 4d) 0.00001 6.70391 163 O 7 dyz Ryd( 3d) 0.00265 1.53818 164 O 7 dyz Ryd( 4d) 0.00003 6.80135 165 O 7 dx2y2 Ryd( 3d) 0.00838 2.04346 166 O 7 dx2y2 Ryd( 4d) 0.00002 7.04163 167 O 7 dz2 Ryd( 3d) 0.00373 1.72528 168 O 7 dz2 Ryd( 4d) 0.00001 6.84937 169 H 8 S Val( 1S) 0.49308 0.09156 170 H 8 S Ryd( 3S) 0.00205 1.59748 171 H 8 S Ryd( 2S) 0.00021 1.55838 172 H 8 px Ryd( 2p) 0.00052 2.80780 173 H 8 py Ryd( 2p) 0.00029 2.40497 174 H 8 pz Ryd( 2p) 0.00053 1.92897 175 O 9 S Cor( 1S) 1.99973 -18.84535 176 O 9 S Val( 2S) 1.69904 -0.90124 177 O 9 S Ryd( 3S) 0.00114 1.28141 178 O 9 S Ryd( 4S) 0.00004 1.39622 179 O 9 S Ryd( 5S) 0.00000 49.56865 180 O 9 px Val( 2p) 1.65008 -0.29776 181 O 9 px Ryd( 3p) 0.00157 0.70018 182 O 9 px Ryd( 4p) 0.00006 1.19235 183 O 9 px Ryd( 5p) 0.00007 5.33923 184 O 9 py Val( 2p) 1.75747 -0.28177 185 O 9 py Ryd( 3p) 0.00315 0.66937 186 O 9 py Ryd( 4p) 0.00007 1.10979 187 O 9 py Ryd( 5p) 0.00003 5.17432 188 O 9 pz Val( 2p) 1.44707 -0.25917 189 O 9 pz Ryd( 3p) 0.00071 0.60169 190 O 9 pz Ryd( 4p) 0.00002 0.92523 191 O 9 pz Ryd( 5p) 0.00001 4.91818 192 O 9 dxy Ryd( 3d) 0.00755 1.98357 193 O 9 dxy Ryd( 4d) 0.00005 6.98177 194 O 9 dxz Ryd( 3d) 0.00478 1.57816 195 O 9 dxz Ryd( 4d) 0.00004 6.84075 196 O 9 dyz Ryd( 3d) 0.00159 1.54381 197 O 9 dyz Ryd( 4d) 0.00001 6.78835 198 O 9 dx2y2 Ryd( 3d) 0.00645 1.83934 199 O 9 dx2y2 Ryd( 4d) 0.00008 6.98481 200 O 9 dz2 Ryd( 3d) 0.00242 1.70902 201 O 9 dz2 Ryd( 4d) 0.00001 6.85952 202 H 10 S Val( 1S) 0.73565 0.00632 203 H 10 S Ryd( 2S) 0.00102 0.70297 204 H 10 S Ryd( 3S) 0.00011 2.05774 205 H 10 px Ryd( 2p) 0.00014 2.06791 206 H 10 py Ryd( 2p) 0.00021 2.52519 207 H 10 pz Ryd( 2p) 0.00015 2.26854 208 H 11 S Val( 1S) 0.73168 -0.00885 209 H 11 S Ryd( 2S) 0.00073 0.55317 210 H 11 S Ryd( 3S) 0.00010 2.17355 211 H 11 px Ryd( 2p) 0.00016 2.01723 212 H 11 py Ryd( 2p) 0.00018 2.09567 213 H 11 pz Ryd( 2p) 0.00020 2.65353 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom H 8 Population inversion found on atom O 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.60233 1.99908 4.58400 0.01925 6.60233 C 2 0.83426 1.99946 3.12750 0.03878 5.16574 O 3 -0.63466 1.99971 6.60457 0.03039 8.63466 O 4 -0.67474 1.99974 6.65066 0.02435 8.67474 H 5 0.49812 0.00000 0.49888 0.00300 0.50188 C 6 0.81573 1.99947 3.14444 0.04036 5.18427 O 7 -0.68614 1.99972 6.65816 0.02826 8.68614 H 8 0.50332 0.00000 0.49308 0.00360 0.49668 O 9 -0.58323 1.99973 6.55366 0.02984 8.58323 H 10 0.26273 0.00000 0.73565 0.00162 0.73727 H 11 0.26696 0.00000 0.73168 0.00136 0.73304 ======================================================================= * Total * 0.00000 13.99691 39.78227 0.22082 54.00000 Natural Population -------------------------------------------------------- Core 13.99691 ( 99.9779% of 14) Valence 39.78227 ( 99.4557% of 40) Natural Minimal Basis 53.77918 ( 99.5911% of 54) Natural Rydberg Basis 0.22082 ( 0.4089% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.49)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.78)2p( 2.35)4p( 0.02)4d( 0.01) O 3 [core]2S( 1.70)2p( 4.90)3p( 0.01)3d( 0.02) O 4 [core]2S( 1.68)2p( 4.97)3d( 0.02) H 5 1S( 0.50) C 6 [core]2S( 0.76)2p( 2.38)4p( 0.03)4d( 0.01) O 7 [core]2S( 1.67)2p( 4.99)3p( 0.01)3d( 0.02) H 8 1S( 0.49) O 9 [core]2S( 1.70)2p( 4.85)3p( 0.01)3d( 0.02) H 10 1S( 0.74) H 11 1S( 0.73) 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 52.43504 1.56496 7 14 0 6 6 4 0.17 2(2) 1.90 51.54368 2.45632 7 15 0 5 5 4 1.09 3(3) 1.90 52.11140 1.88860 7 14 0 6 6 4 0.17 4(4) 1.90 51.54368 2.45632 7 15 0 5 5 4 1.09 5(5) 1.90 52.11140 1.88860 7 14 0 6 6 4 0.17 6(6) 1.90 51.54368 2.45632 7 15 0 5 5 4 1.09 7(7) 1.90 52.11140 1.88860 7 14 0 6 6 4 0.17 8(8) 1.90 51.54368 2.45632 7 15 0 5 5 4 1.09 9(9) 1.90 52.11140 1.88860 7 14 0 6 6 4 0.17 10(1) 1.80 53.00441 0.99559 7 12 0 8 1 2 0.17 11(2) 1.80 52.46244 1.53756 7 13 0 7 1 2 0.76 12(3) 1.80 53.00441 0.99559 7 12 0 8 1 2 0.17 13(1) 1.70 53.00824 0.99176 7 12 0 8 0 2 0.17 14(2) 1.70 53.00824 0.99176 7 12 0 8 0 2 0.17 15(1) 1.60 53.00824 0.99176 7 12 0 8 0 2 0.17 16(2) 1.60 53.00824 0.99176 7 12 0 8 0 2 0.17 17(1) 1.50 52.55716 1.44284 7 11 0 9 0 3 0.68 18(2) 1.50 52.55716 1.44284 7 11 0 9 0 3 0.68 19(1) 1.70 53.00824 0.99176 7 12 0 8 0 2 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99690 ( 99.978% of 14) Valence Lewis 39.01134 ( 97.528% of 40) ================== ============================ Total Lewis 53.00824 ( 98.163% of 54) ----------------------------------------------------- Valence non-Lewis 0.88329 ( 1.636% of 54) Rydberg non-Lewis 0.10847 ( 0.201% of 54) ================== ============================ Total non-Lewis 0.99176 ( 1.837% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98253) BD ( 1) C 1 - C 2 ( 50.96%) 0.7139* C 1 s( 26.77%)p 2.73( 73.08%)d 0.01( 0.14%) 0.0001 0.5173 0.0132 -0.0032 0.0001 0.6873 -0.0191 0.0011 -0.0029 0.4964 0.0019 -0.0057 -0.0015 -0.1080 0.0006 0.0013 -0.0006 0.0291 0.0041 -0.0032 -0.0019 -0.0060 0.0006 0.0105 0.0011 -0.0196 -0.0005 ( 49.04%) 0.7003* C 2 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) 0.0001 0.6216 0.0331 0.0020 0.0018 -0.6705 0.0204 -0.0177 -0.0008 -0.3951 0.0004 -0.0062 -0.0003 0.0757 -0.0007 0.0016 -0.0005 0.0164 -0.0049 -0.0006 0.0019 -0.0016 0.0005 0.0073 -0.0029 -0.0003 0.0068 2. (1.98447) BD ( 1) C 1 - C 6 ( 53.35%) 0.7304* C 1 s( 26.80%)p 2.73( 73.09%)d 0.00( 0.11%) -0.0000 0.5176 0.0054 -0.0031 0.0003 -0.7242 0.0120 -0.0002 0.0036 0.4381 0.0119 -0.0056 -0.0014 -0.1192 -0.0016 0.0010 -0.0006 -0.0254 -0.0029 0.0028 0.0023 -0.0069 0.0012 0.0080 0.0038 -0.0187 0.0007 ( 46.65%) 0.6830* C 6 s( 36.16%)p 1.76( 63.80%)d 0.00( 0.05%) 0.0002 0.6003 0.0353 0.0007 0.0021 0.7171 -0.0190 -0.0186 0.0047 -0.3404 -0.0098 0.0058 -0.0004 0.0838 -0.0008 -0.0020 0.0000 -0.0134 0.0037 0.0019 -0.0015 -0.0017 0.0002 0.0156 -0.0017 -0.0008 0.0054 3. (1.96298) BD ( 1) C 1 - H 10 ( 62.80%) 0.7924* C 1 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0003 -0.4900 0.0055 -0.0021 0.0002 -0.0326 -0.0036 0.0013 0.0004 0.6745 -0.0015 0.0029 0.0015 0.5504 0.0108 -0.0007 0.0026 0.0041 -0.0001 0.0056 -0.0013 -0.0223 -0.0067 0.0107 0.0057 -0.0039 -0.0009 ( 37.20%) 0.6099* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0004 -0.0007 -0.0125 -0.0089 4. (1.94370) BD ( 1) C 1 - H 11 ( 62.65%) 0.7915* C 1 s( 22.41%)p 3.46( 77.49%)d 0.00( 0.10%) 0.0003 -0.4733 0.0068 -0.0048 0.0001 -0.0073 -0.0041 -0.0002 -0.0005 0.3240 -0.0101 0.0023 0.0007 -0.8183 -0.0087 0.0004 -0.0032 0.0002 0.0005 -0.0062 0.0019 0.0126 0.0051 -0.0023 0.0037 -0.0265 -0.0048 ( 37.35%) 0.6111* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0003 -0.0003 -0.0002 -0.0057 0.0131 5. (1.99671) BD ( 1) C 2 - O 3 ( 34.56%) 0.5879* C 2 s( 33.15%)p 2.01( 66.74%)d 0.00( 0.11%) 0.0000 0.5747 -0.0339 -0.0017 -0.0022 0.0456 0.0143 -0.0002 0.0028 0.8101 0.0568 0.0054 0.0028 -0.0747 0.0009 0.0014 0.0008 0.0040 -0.0002 0.0003 -0.0001 -0.0029 0.0006 -0.0278 0.0077 -0.0142 0.0043 ( 65.44%) 0.8089* O 3 s( 40.34%)p 1.47( 59.13%)d 0.01( 0.53%) -0.0000 0.6350 -0.0141 -0.0033 -0.0002 -0.0337 -0.0067 -0.0024 0.0004 -0.7647 0.0188 -0.0034 0.0024 -0.0703 0.0012 -0.0004 0.0002 0.0034 0.0006 0.0007 0.0000 0.0045 0.0000 -0.0623 -0.0043 -0.0371 -0.0021 6. (1.99244) BD ( 2) C 2 - O 3 ( 28.18%) 0.5308* C 2 s( 0.16%)p99.99( 99.65%)d 1.22( 0.19%) -0.0000 0.0395 -0.0047 -0.0006 -0.0007 0.1149 -0.0037 -0.0014 -0.0022 0.0563 0.0064 -0.0011 0.0002 0.9892 -0.0300 -0.0190 -0.0153 0.0050 0.0007 0.0027 0.0011 0.0430 0.0055 -0.0021 -0.0001 -0.0013 -0.0001 ( 71.82%) 0.8475* O 3 s( 0.20%)p99.99( 99.39%)d 2.01( 0.41%) -0.0000 0.0451 -0.0013 0.0002 -0.0000 0.1093 -0.0011 -0.0009 0.0002 -0.0581 0.0014 -0.0001 0.0003 0.9891 -0.0104 0.0065 -0.0022 -0.0065 -0.0001 -0.0070 0.0004 -0.0629 -0.0003 -0.0060 -0.0002 -0.0015 -0.0003 7. (1.99568) BD ( 1) C 2 - O 4 ( 31.99%) 0.5656* C 2 s( 27.96%)p 2.57( 71.93%)d 0.00( 0.11%) 0.0000 -0.5285 0.0161 0.0021 0.0020 -0.7294 -0.0307 -0.0087 -0.0048 0.4232 0.0170 0.0067 0.0086 0.0816 0.0046 0.0006 0.0003 0.0272 -0.0079 0.0040 -0.0012 -0.0025 0.0018 -0.0095 0.0036 0.0140 -0.0038 ( 68.01%) 0.8247* O 4 s( 34.25%)p 1.91( 65.40%)d 0.01( 0.34%) -0.0000 -0.5852 0.0088 0.0029 -0.0000 0.6658 -0.0085 -0.0042 -0.0004 -0.4524 0.0044 0.0066 0.0016 -0.0767 0.0008 0.0007 -0.0001 0.0478 0.0028 0.0071 0.0001 -0.0056 -0.0003 -0.0021 -0.0002 0.0325 0.0006 8. (1.98537) BD ( 1) O 4 - H 5 ( 75.26%) 0.8675* O 4 s( 21.35%)p 3.67( 78.30%)d 0.02( 0.35%) -0.0002 0.4620 0.0054 -0.0044 -0.0001 0.7306 -0.0251 0.0045 -0.0016 0.4932 0.0069 -0.0032 -0.0026 -0.0723 0.0024 -0.0006 0.0002 0.0465 0.0040 -0.0029 -0.0002 -0.0039 -0.0005 -0.0191 0.0023 -0.0308 0.0002 ( 24.74%) 0.4974* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0063 0.0003 -0.0123 -0.0180 0.0012 9. (1.99620) BD ( 1) C 6 - O 7 ( 32.46%) 0.5698* C 6 s( 28.90%)p 2.46( 70.97%)d 0.00( 0.12%) 0.0000 -0.5375 0.0119 0.0002 0.0011 0.0494 0.0241 0.0054 0.0040 -0.8394 -0.0432 0.0102 -0.0084 0.0074 0.0023 0.0004 0.0000 0.0000 -0.0018 0.0010 0.0007 -0.0004 -0.0012 0.0309 -0.0054 0.0138 -0.0056 ( 67.54%) 0.8218* O 7 s( 32.93%)p 2.03( 66.70%)d 0.01( 0.37%) 0.0000 -0.5738 0.0065 -0.0056 0.0001 -0.0067 -0.0078 0.0026 0.0017 0.8165 -0.0127 -0.0039 -0.0017 -0.0001 -0.0004 0.0005 -0.0001 0.0184 0.0006 -0.0001 0.0000 0.0014 -0.0000 0.0487 0.0033 0.0320 0.0014 10. (1.99558) BD ( 1) C 6 - O 9 ( 34.97%) 0.5913* C 6 s( 34.64%)p 1.88( 65.26%)d 0.00( 0.10%) -0.0000 0.5875 -0.0358 -0.0016 -0.0029 -0.6729 -0.0565 0.0037 -0.0015 -0.4181 -0.0160 0.0087 -0.0004 -0.1465 -0.0039 -0.0013 0.0015 0.0246 -0.0065 0.0061 -0.0009 0.0038 -0.0014 0.0098 -0.0042 -0.0134 0.0042 ( 65.03%) 0.8064* O 9 s( 41.21%)p 1.41( 58.22%)d 0.01( 0.56%) 0.0000 0.6417 -0.0188 0.0012 -0.0000 0.6402 -0.0142 -0.0008 -0.0016 0.4147 -0.0112 0.0004 -0.0010 -0.0066 -0.0007 -0.0005 0.0001 0.0604 0.0040 0.0053 0.0005 0.0039 0.0004 0.0247 0.0017 -0.0360 -0.0024 11. (1.99335) BD ( 2) C 6 - O 9 ( 30.69%) 0.5540* C 6 s( 0.17%)p99.99( 99.67%)d 0.95( 0.16%) -0.0000 0.0407 -0.0041 -0.0004 -0.0004 -0.1616 0.0011 -0.0025 0.0022 -0.0270 -0.0010 0.0003 -0.0009 0.9836 -0.0403 0.0178 -0.0193 0.0042 0.0002 -0.0319 -0.0023 -0.0216 -0.0012 0.0040 0.0000 -0.0075 -0.0010 ( 69.31%) 0.8325* O 9 s( 0.23%)p99.99( 99.36%)d 1.78( 0.41%) 0.0000 0.0479 -0.0017 0.0001 -0.0000 -0.0588 -0.0005 -0.0005 0.0000 0.0321 -0.0012 0.0001 -0.0000 0.9945 -0.0100 0.0031 -0.0022 0.0009 0.0003 0.0544 0.0006 0.0325 0.0010 -0.0040 -0.0000 0.0074 -0.0000 12. (1.98445) BD ( 1) O 7 - H 8 ( 76.77%) 0.8762* O 7 s( 24.47%)p 3.07( 75.11%)d 0.02( 0.42%) -0.0003 0.4946 -0.0089 -0.0032 -0.0002 0.7908 -0.0111 -0.0079 -0.0006 0.3516 -0.0244 0.0050 -0.0010 0.0358 0.0001 -0.0003 -0.0001 0.0045 0.0030 0.0061 0.0000 0.0006 0.0002 0.0549 0.0015 -0.0334 0.0006 ( 23.23%) 0.4819* H 8 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0119 -0.0008 -0.0291 -0.0037 -0.0009 13. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0001 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 14. (1.99946) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 15. (1.99970) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99974) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 17. (1.99947) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 18. (1.99972) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -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 19. (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 -0.0003 -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 20. (1.97284) LP ( 1) O 3 s( 58.63%)p 0.70( 41.27%)d 0.00( 0.10%) -0.0003 0.7656 0.0091 0.0020 0.0001 0.1360 0.0052 0.0047 0.0004 0.6276 -0.0084 0.0020 0.0045 -0.0129 -0.0005 -0.0002 -0.0000 -0.0105 0.0003 0.0003 0.0001 0.0008 -0.0000 0.0258 0.0006 0.0151 0.0007 21. (1.84366) LP ( 2) O 3 s( 0.81%)p99.99( 98.88%)d 0.38( 0.31%) 0.0000 0.0893 -0.0097 -0.0015 0.0001 -0.9822 -0.0201 0.0080 -0.0002 0.1067 0.0046 -0.0040 -0.0004 0.1107 0.0026 0.0007 -0.0001 0.0522 -0.0021 -0.0013 0.0002 -0.0063 0.0003 0.0176 -0.0021 -0.0039 0.0008 22. (1.97743) LP ( 1) O 4 s( 44.31%)p 1.25( 55.54%)d 0.00( 0.15%) -0.0002 0.6656 0.0039 0.0040 0.0000 0.0783 -0.0033 0.0005 0.0002 -0.7409 -0.0050 -0.0021 -0.0031 -0.0173 0.0005 0.0000 -0.0002 0.0096 -0.0004 -0.0012 0.0002 -0.0018 0.0000 0.0351 -0.0019 0.0137 0.0002 23. (1.81069) LP ( 2) O 4 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0004 0.0004 -0.0000 0.1064 0.0019 0.0001 0.0001 -0.0119 -0.0004 -0.0000 0.0000 0.9929 0.0145 0.0017 0.0007 0.0052 -0.0002 -0.0144 0.0009 0.0467 -0.0015 -0.0011 0.0001 0.0037 -0.0002 24. (1.97280) LP ( 1) O 7 s( 42.48%)p 1.35( 57.36%)d 0.00( 0.16%) -0.0001 0.6517 0.0104 -0.0024 0.0002 -0.6045 -0.0035 0.0011 -0.0031 0.4521 0.0017 0.0037 0.0023 -0.0613 -0.0012 -0.0002 -0.0001 0.0348 -0.0011 -0.0036 0.0001 0.0030 -0.0001 -0.0113 0.0011 0.0166 -0.0001 25. (1.79691) LP ( 2) O 7 s( 0.05%)p99.99( 99.66%)d 5.89( 0.29%) 0.0000 0.0223 0.0005 0.0000 -0.0000 -0.0657 -0.0009 0.0002 -0.0003 0.0152 -0.0004 -0.0000 0.0004 0.9958 0.0190 0.0056 -0.0008 0.0030 0.0001 0.0377 -0.0015 -0.0382 0.0010 -0.0024 0.0002 0.0048 -0.0003 26. (1.98032) LP ( 1) O 9 s( 58.54%)p 0.71( 41.36%)d 0.00( 0.10%) -0.0005 0.7650 0.0107 -0.0006 0.0000 -0.5338 0.0045 0.0002 -0.0043 -0.3541 0.0007 -0.0000 -0.0029 -0.0568 0.0006 0.0001 -0.0005 -0.0248 -0.0004 -0.0044 -0.0001 -0.0025 -0.0001 -0.0098 -0.0004 0.0174 0.0005 27. (1.84324) LP ( 2) O 9 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0001 0.0024 0.0027 0.0006 -0.0001 -0.5440 -0.0069 0.0008 -0.0004 0.8346 0.0155 -0.0013 -0.0013 -0.0592 -0.0014 0.0000 -0.0000 0.0279 -0.0020 -0.0061 0.0003 0.0030 -0.0002 -0.0536 0.0025 -0.0001 0.0002 28. (0.00442) RY*( 1) C 1 s( 3.73%)p23.96( 89.33%)d 1.86( 6.94%) 0.0000 0.0049 0.1914 0.0244 0.0032 -0.0280 -0.7211 -0.0205 -0.0127 -0.0130 -0.6019 -0.0931 0.0213 0.0056 -0.0108 0.0152 0.0044 0.1912 -0.0678 0.0354 -0.0276 -0.0625 0.0385 0.0952 -0.0656 -0.0839 0.0205 29. (0.00394) RY*( 2) C 1 s( 0.10%)p99.99( 93.63%)d61.03( 6.26%) -0.0000 0.0068 0.0270 0.0147 -0.0061 0.0077 0.6526 -0.0212 -0.0458 0.0031 -0.7048 -0.0288 0.0135 0.0029 -0.0989 0.0184 0.0093 0.0184 0.0130 -0.0213 0.0193 -0.0596 0.0326 0.1832 -0.1499 -0.0233 0.0096 30. (0.00143) RY*( 3) C 1 s( 63.27%)p 0.23( 14.50%)d 0.35( 22.24%) 0.0000 -0.0068 0.7927 0.0656 -0.0001 -0.0081 0.1475 0.0640 -0.0402 -0.0166 0.2017 -0.1295 -0.0007 -0.0052 0.2374 -0.0566 0.0115 0.2208 -0.0504 0.1481 -0.0510 0.0611 -0.0748 0.3354 0.0535 0.0605 -0.1349 31. (0.00091) RY*( 4) C 1 s( 14.18%)p 2.25( 31.91%)d 3.80( 53.91%) 0.0000 -0.0050 0.3716 -0.0586 -0.0166 0.0073 -0.0149 0.1204 0.0294 -0.0108 0.0902 -0.0012 -0.1213 0.0079 -0.5038 0.1386 -0.0866 -0.2178 0.0421 -0.3525 0.1395 -0.4432 0.3608 -0.0791 0.0911 -0.0643 -0.0295 32. (0.00062) RY*( 5) C 1 s( 7.88%)p 2.19( 17.25%)d 9.50( 74.87%) 0.0000 0.0043 0.2382 0.1480 0.0101 0.0184 0.0255 0.1902 0.1009 0.0048 -0.1866 -0.0238 -0.0569 -0.0053 0.2687 -0.1148 0.0338 -0.4933 0.1390 0.3725 -0.1586 -0.1398 -0.0241 -0.5382 0.0726 0.0147 0.0830 33. (0.00046) RY*( 6) C 1 s( 5.94%)p 2.91( 17.29%)d12.93( 76.77%) -0.0000 0.0053 0.2377 0.0533 -0.0005 0.0011 -0.0253 -0.2328 -0.0347 0.0136 -0.1338 0.1282 0.0289 0.0158 0.1503 0.2366 0.0523 -0.1934 0.1241 -0.5457 0.0992 0.5434 -0.0783 -0.2610 0.0228 0.0867 -0.1724 34. (0.00035) RY*( 7) C 1 s( 1.96%)p24.99( 48.87%)d25.14( 49.17%) -0.0000 0.0035 0.1290 -0.0505 -0.0187 -0.0116 0.0811 -0.5412 -0.1023 0.0025 -0.0072 0.2896 -0.1499 0.0035 -0.2281 0.1284 -0.0608 0.3982 0.0288 0.3856 0.0091 -0.0071 0.0952 -0.3858 0.1533 -0.0001 -0.0455 35. (0.00029) RY*( 8) C 1 s( 0.07%)p99.99( 43.16%)d99.99( 56.78%) -0.0000 -0.0021 0.0236 -0.0094 0.0067 0.0095 -0.0422 0.2651 0.0135 0.0052 0.0159 -0.0898 0.1337 0.0164 -0.4595 0.3475 -0.0281 -0.2276 0.0075 0.4583 0.1024 0.5081 0.0466 0.1220 -0.0365 -0.0944 -0.0996 36. (0.00021) RY*( 9) C 1 s( 0.95%)p39.35( 37.22%)d65.37( 61.83%) -0.0000 0.0065 0.0446 0.0828 -0.0240 0.0049 -0.1077 -0.0559 0.1125 0.0194 -0.0388 0.3882 -0.0273 -0.0155 -0.2525 -0.3513 0.0634 -0.1838 0.0156 0.0899 0.1482 -0.0319 -0.1602 0.1638 -0.1950 0.6601 -0.1641 37. (0.00016) RY*(10) C 1 s( 12.46%)p 2.86( 35.67%)d 4.16( 51.86%) -0.0000 0.0030 -0.0087 0.3524 0.0198 -0.0101 0.0878 0.3867 0.4207 0.0072 -0.0442 0.0013 -0.0096 0.0034 -0.0870 -0.0985 0.0543 0.4150 -0.3465 -0.1022 0.2864 0.1103 -0.0361 -0.3320 0.0977 0.0131 -0.0233 38. (0.00011) RY*(11) C 1 s( 0.24%)p99.99( 87.26%)d52.69( 12.50%) 0.0000 -0.0028 0.0391 -0.0011 0.0289 0.0111 0.0097 -0.4176 0.8122 -0.0074 0.0309 0.0163 0.1344 0.0011 0.0479 0.1196 -0.0485 -0.1753 -0.0839 0.0400 -0.1095 -0.0462 0.0405 0.1985 -0.0478 -0.1602 0.0493 39. (0.00007) RY*(12) C 1 s( 2.92%)p16.13( 47.09%)d17.12( 49.99%) 40. (0.00003) RY*(13) C 1 s( 9.25%)p 2.67( 24.69%)d 7.14( 66.05%) 41. (0.00003) RY*(14) C 1 s( 3.93%)p17.78( 69.95%)d 6.64( 26.12%) 42. (0.00000) RY*(15) C 1 s( 97.16%)p 0.03( 2.64%)d 0.00( 0.20%) 43. (0.00000) RY*(16) C 1 s( 0.63%)p75.51( 47.41%)d82.77( 51.96%) 44. (0.00000) RY*(17) C 1 s( 1.47%)p64.80( 94.97%)d 2.44( 3.57%) 45. (0.00000) RY*(18) C 1 s( 0.32%)p39.65( 12.71%)d99.99( 86.97%) 46. (0.00000) RY*(19) C 1 s( 65.20%)p 0.08( 5.19%)d 0.45( 29.60%) 47. (0.00000) RY*(20) C 1 s( 1.94%)p 1.65( 3.22%)d48.79( 94.84%) 48. (0.00000) RY*(21) C 1 s( 4.71%)p15.68( 73.89%)d 4.54( 21.40%) 49. (0.00000) RY*(22) C 1 s( 1.69%)p 1.52( 2.57%)d56.67( 95.74%) 50. (0.01756) RY*( 1) C 2 s( 6.55%)p14.20( 93.10%)d 0.05( 0.35%) -0.0000 0.0220 0.2524 -0.0351 -0.0113 -0.0023 0.0973 0.0059 -0.0184 0.0615 -0.9562 0.0493 0.0208 0.0036 -0.0093 -0.0028 0.0000 -0.0430 0.0042 -0.0039 -0.0022 -0.0001 -0.0029 0.0270 -0.0180 -0.0104 -0.0205 51. (0.00624) RY*( 2) C 2 s( 13.11%)p 5.24( 68.64%)d 1.39( 18.25%) -0.0000 0.0331 0.3459 0.1003 -0.0167 0.0377 -0.7943 -0.1751 0.0832 0.0034 -0.0172 -0.0441 0.0580 -0.0037 0.1011 0.0248 -0.0113 0.3982 -0.0599 0.0262 0.0258 -0.0485 0.0051 0.0234 -0.0116 0.0922 0.0861 52. (0.00235) RY*( 3) C 2 s( 1.73%)p 3.06( 5.31%)d53.62( 92.96%) -0.0000 0.0010 0.1315 -0.0073 0.0016 0.0024 -0.0463 0.0310 0.0323 0.0008 0.0471 0.0944 -0.0021 0.0307 -0.1041 -0.1484 0.0632 -0.2495 -0.0127 0.4199 0.1026 -0.8082 -0.1216 -0.0049 0.0243 -0.1052 -0.0263 53. (0.00220) RY*( 4) C 2 s( 17.04%)p 1.55( 26.39%)d 3.32( 56.56%) -0.0000 0.0099 0.3926 -0.1164 -0.0517 -0.0111 -0.2845 0.3292 0.0456 -0.0009 0.1160 0.2348 -0.0203 -0.0055 0.0566 0.0027 -0.0113 -0.6417 0.0349 -0.1074 -0.0327 0.2667 0.0260 -0.2482 -0.0059 -0.0745 -0.0320 54. (0.00120) RY*( 5) C 2 s( 7.98%)p 6.46( 51.58%)d 5.06( 40.43%) 0.0000 -0.0119 0.2664 0.0869 0.0346 0.0213 0.3263 -0.1427 0.1782 -0.0053 0.0803 0.2278 -0.0360 0.0297 0.5302 -0.0089 0.1225 0.1596 -0.0145 -0.3474 -0.0903 -0.2538 -0.0517 -0.3806 0.0088 0.1570 0.1143 55. (0.00114) RY*( 6) C 2 s( 0.95%)p36.39( 34.75%)d67.34( 64.30%) -0.0000 0.0053 0.0860 -0.0456 0.0065 -0.0023 -0.0199 0.0516 0.0033 0.0264 0.0352 -0.4136 0.1569 0.0213 0.3680 -0.0273 0.1006 -0.2918 0.0201 -0.3211 -0.0426 -0.1490 -0.0898 0.6423 -0.0326 0.0897 0.0241 56. (0.00065) RY*( 7) C 2 s( 32.87%)p 1.52( 49.97%)d 0.52( 17.16%) 0.0000 -0.0155 0.5602 -0.1160 0.0351 0.0224 0.3266 -0.4456 0.2998 0.0210 0.1815 -0.0673 0.0154 -0.0173 -0.2135 0.0713 -0.1222 -0.0434 -0.0037 0.2522 0.0855 0.2141 0.0707 0.2147 0.0018 0.0286 0.0317 57. (0.00017) RY*( 8) C 2 s( 8.82%)p 4.58( 40.36%)d 5.77( 50.83%) -0.0000 -0.0000 -0.0486 0.2744 0.1026 -0.0015 0.0200 -0.0087 -0.0233 -0.0032 -0.0302 -0.0942 -0.0209 0.0123 0.5762 0.1849 0.1614 -0.0481 0.0136 0.5060 0.2167 0.2220 0.0530 -0.0188 0.1876 -0.2460 -0.2338 58. (0.00014) RY*( 9) C 2 s( 43.60%)p 0.86( 37.71%)d 0.43( 18.69%) -0.0000 0.0093 -0.3728 -0.2586 0.4797 -0.0112 -0.1694 -0.2267 0.4851 -0.0087 -0.1069 0.0657 0.1834 0.0032 0.0790 0.0101 -0.0759 -0.2131 -0.1360 0.0401 -0.0288 -0.0027 0.0314 -0.0965 -0.1036 0.2527 -0.1890 59. (0.00008) RY*(10) C 2 s( 8.82%)p 7.25( 63.91%)d 3.09( 27.27%) 60. (0.00006) RY*(11) C 2 s( 7.08%)p 1.52( 10.79%)d11.60( 82.12%) 61. (0.00004) RY*(12) C 2 s( 35.34%)p 0.94( 33.31%)d 0.89( 31.35%) 62. (0.00001) RY*(13) C 2 s( 43.27%)p 0.65( 28.10%)d 0.66( 28.63%) 63. (0.00000) RY*(14) C 2 s( 1.97%)p 2.24( 4.41%)d47.50( 93.61%) 64. (0.00001) RY*(15) C 2 s( 23.54%)p 3.09( 72.81%)d 0.16( 3.65%) 65. (0.00001) RY*(16) C 2 s( 26.29%)p 1.68( 44.24%)d 1.12( 29.47%) 66. (0.00000) RY*(17) C 2 s( 3.87%)p 0.73( 2.80%)d24.13( 93.33%) 67. (0.00000) RY*(18) C 2 s( 7.38%)p 1.12( 8.28%)d11.42( 84.34%) 68. (0.00001) RY*(19) C 2 s( 5.93%)p14.98( 88.81%)d 0.89( 5.26%) 69. (0.00000) RY*(20) C 2 s( 2.80%)p 1.84( 5.15%)d32.82( 92.04%) 70. (0.00001) RY*(21) C 2 s( 0.66%)p54.39( 35.69%)d97.01( 63.65%) 71. (0.00001) RY*(22) C 2 s( 0.37%)p99.99( 94.35%)d14.32( 5.28%) 72. (0.00413) RY*( 1) O 3 s( 11.32%)p 7.56( 85.58%)d 0.27( 3.10%) 0.0000 0.0027 0.3193 -0.1059 -0.0032 -0.0292 0.9072 0.0430 -0.0106 -0.0122 -0.0301 0.0710 0.0122 0.0028 -0.1540 -0.0092 -0.0012 -0.1205 0.1205 0.0100 -0.0037 0.0166 -0.0175 0.0170 0.0199 -0.0221 0.0085 73. (0.00126) RY*( 2) O 3 s( 0.65%)p99.99( 88.00%)d17.35( 11.35%) -0.0000 -0.0006 -0.0457 0.0667 0.0019 0.0013 -0.1317 0.0028 -0.0088 0.0021 -0.0116 -0.0399 -0.0072 -0.0035 -0.9188 -0.1248 -0.0295 0.0258 -0.0243 0.3033 -0.0713 0.0523 -0.1036 0.0051 -0.0049 -0.0385 0.0139 74. (0.00045) RY*( 3) O 3 s( 32.50%)p 1.60( 52.03%)d 0.48( 15.48%) 0.0000 0.0035 0.5122 0.2500 -0.0090 -0.0090 -0.1858 0.0006 0.0254 -0.0176 0.6103 0.3237 -0.0835 0.0007 0.0184 -0.0004 -0.0085 -0.2406 -0.0349 0.0727 -0.0214 0.0050 0.0112 0.2987 0.0054 0.0005 -0.0236 75. (0.00029) RY*( 4) O 3 s( 12.06%)p 4.36( 52.60%)d 2.93( 35.34%) 0.0000 0.0085 0.3401 -0.0683 0.0123 -0.0216 -0.1999 0.3111 -0.0177 -0.0371 -0.4584 -0.3615 -0.1487 0.0009 -0.0210 -0.1532 0.0155 -0.4846 0.0067 -0.1587 0.0375 0.0249 0.0118 0.2848 -0.0130 0.0947 -0.0300 76. (0.00021) RY*( 5) O 3 s( 1.70%)p32.42( 55.16%)d25.35( 43.14%) -0.0000 -0.0018 0.1270 -0.0294 -0.0040 -0.0010 -0.0387 -0.2633 0.0087 0.0104 0.0943 0.0517 0.0647 -0.0061 -0.1369 -0.6666 0.0413 0.1003 0.0252 -0.5455 0.1408 -0.0847 0.1447 -0.2206 0.0348 0.1538 -0.0408 77. (0.00016) RY*( 6) O 3 s( 24.85%)p 1.24( 30.88%)d 1.78( 44.27%) 0.0000 0.0085 -0.2213 0.4465 0.0098 0.0287 0.1885 0.3679 -0.0125 -0.0284 -0.0419 0.0045 -0.2070 -0.0031 0.0473 -0.2987 0.0043 0.3974 -0.1778 -0.0552 0.0122 -0.0873 0.1089 0.4616 -0.0219 -0.0898 0.0943 78. (0.00013) RY*( 7) O 3 s( 11.57%)p 2.79( 32.32%)d 4.85( 56.11%) 0.0000 0.0136 0.2761 -0.1981 0.0058 0.0225 -0.0814 -0.2089 0.0295 -0.0390 -0.2500 0.2118 -0.0340 0.0026 -0.1473 0.3736 -0.0133 0.4636 -0.1239 -0.3094 0.0717 0.1290 -0.1623 0.3613 0.0441 0.2334 0.0026 79. (0.00011) RY*( 8) O 3 s( 7.30%)p 8.79( 64.13%)d 3.92( 28.57%) 0.0000 0.0094 -0.1071 0.2468 -0.0217 -0.0186 0.0135 -0.4175 0.0584 -0.0304 -0.4449 0.4208 0.2084 -0.0036 0.1033 -0.1816 0.0000 -0.2312 0.0551 0.3142 -0.0741 -0.1284 0.1097 0.2166 0.0687 0.2114 -0.0165 80. (0.00009) RY*( 9) O 3 s( 30.70%)p 0.73( 22.49%)d 1.52( 46.81%) 81. (0.00004) RY*(10) O 3 s( 10.38%)p 1.34( 13.89%)d 7.29( 75.72%) 82. (0.00002) RY*(11) O 3 s( 1.37%)p65.08( 89.11%)d 6.96( 9.53%) 83. (0.00000) RY*(12) O 3 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.15%) 84. (0.00000) RY*(13) O 3 s( 0.10%)p99.99( 99.85%)d 0.54( 0.05%) 85. (0.00000) RY*(14) O 3 s( 0.38%)p 9.20( 3.47%)d99.99( 96.15%) 86. (0.00001) RY*(15) O 3 s( 47.95%)p 0.20( 9.66%)d 0.88( 42.39%) 87. (0.00000) RY*(16) O 3 s( 0.01%)p 1.00( 0.14%)d99.99( 99.85%) 88. (0.00000) RY*(17) O 3 s( 0.04%)p99.99( 8.78%)d99.99( 91.18%) 89. (0.00000) RY*(18) O 3 s( 0.01%)p99.99( 10.21%)d99.99( 89.78%) 90. (0.00000) RY*(19) O 3 s( 99.81%)p 0.00( 0.14%)d 0.00( 0.05%) 91. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 1.20%)d82.11( 98.80%) 92. (0.00001) RY*(21) O 3 s( 7.19%)p11.21( 80.57%)d 1.70( 12.24%) 93. (0.00000) RY*(22) O 3 s( 0.14%)p 9.37( 1.28%)d99.99( 98.59%) 94. (0.00244) RY*( 1) O 4 s( 6.61%)p13.67( 90.42%)d 0.45( 2.96%) 0.0000 0.0061 0.2505 -0.0578 0.0005 0.0018 0.6425 0.1255 -0.1138 -0.0030 0.6754 0.0169 0.0299 0.0004 -0.0731 -0.0028 0.0060 0.0771 0.0256 -0.0164 -0.0165 -0.0220 0.0004 -0.0384 0.1297 -0.0596 -0.0111 95. (0.00098) RY*( 2) O 4 s( 0.51%)p99.99( 89.64%)d19.24( 9.85%) 0.0000 0.0027 0.0644 0.0310 -0.0019 0.0018 0.1504 -0.0393 0.0054 -0.0007 -0.0653 0.0131 0.0022 -0.0056 0.9205 -0.1250 0.0688 -0.0517 -0.0147 -0.0862 0.1685 -0.2060 -0.0377 -0.1061 0.0332 0.0447 -0.0394 96. (0.00071) RY*( 3) O 4 s( 17.47%)p 2.37( 41.40%)d 2.35( 41.12%) -0.0000 0.0160 0.4171 0.0224 0.0017 -0.0035 0.2942 -0.1462 -0.1334 -0.0093 -0.4866 0.1311 0.0661 -0.0002 -0.1635 0.0560 0.0002 0.0444 -0.1086 0.0971 -0.0396 0.0421 0.0153 -0.6085 0.0552 0.1024 -0.0253 97. (0.00023) RY*( 4) O 4 s( 3.98%)p13.03( 51.84%)d11.11( 44.18%) 0.0000 -0.0135 0.1656 -0.1098 -0.0111 0.0370 0.4701 0.0889 0.0616 0.0127 -0.4563 -0.2683 0.0398 -0.0075 -0.0253 -0.0412 0.0065 -0.2343 0.0213 -0.0024 0.0111 0.1202 -0.0307 0.5501 -0.1245 -0.2281 0.0292 98. (0.00017) RY*( 5) O 4 s( 7.03%)p 2.13( 14.99%)d11.09( 77.97%) -0.0000 -0.0047 0.2481 -0.0932 0.0075 -0.0443 -0.1771 0.0359 -0.1259 0.0036 0.0164 0.0111 0.1228 -0.0101 0.1696 -0.2100 0.1049 0.5831 -0.0711 0.4798 -0.0343 0.3700 -0.1260 0.1658 -0.0473 -0.1443 -0.0033 99. (0.00013) RY*( 6) O 4 s( 13.09%)p 0.70( 9.16%)d 5.94( 77.76%) -0.0000 -0.0040 0.3473 -0.1009 0.0051 -0.0308 -0.1036 -0.0171 -0.1138 0.0190 -0.0828 0.1919 0.0749 0.0182 -0.0981 0.0784 -0.0303 0.4360 -0.0873 -0.4461 0.0801 -0.4683 0.1199 0.3099 -0.1710 0.1210 -0.0273 100. (0.00005) RY*( 7) O 4 s( 0.35%)p99.99( 92.47%)d20.40( 7.18%) 101. (0.00002) RY*( 8) O 4 s( 0.45%)p99.99( 87.80%)d26.12( 11.75%) 102. (0.00002) RY*( 9) O 4 s( 2.82%)p28.57( 80.64%)d 5.86( 16.53%) 103. (0.00001) RY*(10) O 4 s( 48.28%)p 0.53( 25.37%)d 0.55( 26.35%) 104. (0.00001) RY*(11) O 4 s( 95.58%)p 0.01( 0.96%)d 0.04( 3.46%) 105. (0.00002) RY*(12) O 4 s( 0.11%)p99.99( 13.29%)d99.99( 86.60%) 106. (0.00000) RY*(13) O 4 s( 99.93%)p 0.00( 0.03%)d 0.00( 0.04%) 107. (0.00000) RY*(14) O 4 s( 0.59%)p 3.06( 1.80%)d99.99( 97.61%) 108. (0.00000) RY*(15) O 4 s( 1.54%)p59.15( 91.16%)d 4.73( 7.29%) 109. (0.00000) RY*(16) O 4 s( 0.01%)p 1.00( 2.84%)d34.17( 97.15%) 110. (0.00000) RY*(17) O 4 s( 0.06%)p99.99( 13.95%)d99.99( 85.99%) 111. (0.00000) RY*(18) O 4 s( 0.67%)p 1.08( 0.73%)d99.99( 98.60%) 112. (0.00000) RY*(19) O 4 s( 0.55%)p99.99( 89.45%)d18.03( 9.99%) 113. (0.00000) RY*(20) O 4 s( 0.11%)p28.54( 3.19%)d99.99( 96.70%) 114. (0.00000) RY*(21) O 4 s( 0.29%)p99.99( 99.60%)d 0.37( 0.11%) 115. (0.00000) RY*(22) O 4 s( 0.05%)p 5.57( 0.26%)d99.99( 99.69%) 116. (0.00147) RY*( 1) H 5 s( 91.93%)p 0.09( 8.07%) -0.0094 0.9587 0.0062 -0.2822 0.0088 0.0315 117. (0.00059) RY*( 2) H 5 s( 0.02%)p99.99( 99.98%) 0.0001 0.0027 0.0147 -0.1013 0.0086 -0.9947 118. (0.00048) RY*( 3) H 5 s( 80.13%)p 0.25( 19.87%) 0.0051 -0.0647 0.8928 -0.1838 0.4046 0.0353 119. (0.00025) RY*( 4) H 5 s( 21.81%)p 3.59( 78.19%) -0.0048 0.1883 0.4273 0.6230 -0.6244 -0.0621 120. (0.00001) RY*( 5) H 5 s( 6.15%)p15.25( 93.85%) 121. (0.01439) RY*( 1) C 6 s( 12.11%)p 7.23( 87.54%)d 0.03( 0.35%) -0.0000 0.0422 0.3439 -0.0170 -0.0283 -0.0360 0.7505 0.0705 -0.0313 -0.0319 0.5449 -0.0003 -0.0243 -0.0044 0.0793 0.0068 -0.0023 0.0306 0.0169 -0.0064 -0.0005 0.0022 0.0036 -0.0387 0.0162 -0.0194 -0.0084 122. (0.00945) RY*( 2) C 6 s( 7.14%)p11.38( 81.27%)d 1.62( 11.58%) 0.0000 0.0349 0.2574 0.0625 -0.0053 -0.0310 0.4573 -0.0573 -0.0142 0.0438 -0.7579 0.1234 0.0675 -0.0036 0.0530 -0.0063 -0.0124 -0.1461 0.0125 0.0172 -0.0125 -0.0218 -0.0055 0.2934 -0.0425 0.0586 0.0453 123. (0.00282) RY*( 3) C 6 s( 2.76%)p13.68( 37.80%)d21.51( 59.44%) 0.0000 -0.0113 -0.0396 0.1542 0.0467 -0.0163 -0.1415 -0.3376 -0.0894 0.0099 0.3407 0.3418 0.0257 -0.0016 0.0134 -0.0401 -0.0169 -0.4368 0.0062 0.0446 -0.0142 -0.0882 -0.0197 0.6146 -0.0432 0.1064 0.0475 124. (0.00237) RY*( 4) C 6 s( 0.15%)p31.14( 4.72%)d99.99( 95.12%) 0.0000 -0.0008 0.0356 0.0099 0.0122 0.0014 -0.0269 -0.0059 -0.0203 -0.0014 -0.0138 -0.0526 -0.0185 -0.0272 0.1231 -0.1442 -0.0780 0.0856 0.0301 -0.4170 -0.1010 -0.8525 -0.1508 -0.0093 0.0317 -0.0859 -0.0306 125. (0.00136) RY*( 5) C 6 s( 12.35%)p 3.14( 38.83%)d 3.95( 48.82%) -0.0000 -0.0046 0.3415 0.0822 0.0112 -0.0295 -0.1779 -0.2083 -0.2011 -0.0136 -0.0265 -0.0893 -0.0320 0.0301 0.4925 0.0463 0.1284 -0.3587 -0.0129 0.2837 0.0607 -0.1080 -0.0432 -0.4554 0.0019 0.1675 0.1618 126. (0.00117) RY*( 6) C 6 s( 1.43%)p28.70( 41.04%)d40.23( 57.53%) 0.0000 -0.0002 0.1096 0.0419 -0.0233 -0.0140 0.0389 -0.2453 -0.0899 -0.0154 -0.0304 -0.0560 -0.0908 -0.0348 -0.5363 -0.0904 -0.1757 -0.4586 -0.0184 -0.4356 -0.1075 0.1360 0.1045 -0.3571 0.0111 -0.0501 0.0620 127. (0.00033) RY*( 7) C 6 s( 43.02%)p 0.73( 31.44%)d 0.59( 25.54%) 0.0000 -0.0129 0.5657 -0.2856 0.1689 -0.0169 -0.2610 -0.2103 -0.3345 0.0133 0.0129 -0.2660 -0.0835 -0.0054 -0.0614 -0.0318 -0.0838 0.3218 0.0849 -0.1057 0.0074 0.1389 0.0487 0.2735 -0.0704 0.0218 -0.1775 128. (0.00018) RY*( 8) C 6 s( 6.35%)p11.25( 71.44%)d 3.50( 22.21%) 0.0000 -0.0102 0.2108 -0.0363 0.1327 -0.0004 -0.0960 -0.1184 0.0664 0.0020 0.0102 0.7225 0.4008 -0.0018 -0.0014 -0.0457 -0.0446 0.3114 -0.0369 -0.1584 -0.0032 0.0804 -0.0608 -0.2719 0.0206 0.1094 0.0465 129. (0.00008) RY*( 9) C 6 s( 37.30%)p 1.37( 51.06%)d 0.31( 11.64%) 130. (0.00004) RY*(10) C 6 s( 18.13%)p 2.80( 50.81%)d 1.71( 31.06%) 131. (0.00003) RY*(11) C 6 s( 28.75%)p 1.07( 30.88%)d 1.40( 40.37%) 132. (0.00000) RY*(12) C 6 s( 3.14%)p29.83( 93.58%)d 1.05( 3.28%) 133. (0.00001) RY*(13) C 6 s( 2.25%)p41.93( 94.43%)d 1.47( 3.31%) 134. (0.00000) RY*(14) C 6 s( 0.89%)p 7.34( 6.56%)d99.99( 92.54%) 135. (0.00000) RY*(15) C 6 s( 59.15%)p 0.68( 40.51%)d 0.01( 0.34%) 136. (0.00000) RY*(16) C 6 s( 0.85%)p 4.85( 4.13%)d99.99( 95.02%) 137. (0.00001) RY*(17) C 6 s( 52.18%)p 0.43( 22.34%)d 0.49( 25.48%) 138. (0.00000) RY*(18) C 6 s( 0.24%)p14.15( 3.36%)d99.99( 96.41%) 139. (0.00000) RY*(19) C 6 s( 0.33%)p99.99( 79.05%)d63.16( 20.62%) 140. (0.00000) RY*(20) C 6 s( 1.80%)p 3.53( 6.36%)d50.92( 91.84%) 141. (0.00000) RY*(21) C 6 s( 5.14%)p 1.97( 10.09%)d16.51( 84.77%) 142. (0.00001) RY*(22) C 6 s( 4.67%)p 2.79( 13.04%)d17.63( 82.29%) 143. (0.00208) RY*( 1) O 7 s( 13.07%)p 6.32( 82.61%)d 0.33( 4.32%) -0.0000 -0.0042 0.3587 0.0445 -0.0075 -0.0027 -0.8576 0.0419 0.0318 -0.0149 0.2113 0.0447 -0.0997 0.0034 -0.1746 0.0232 -0.0058 0.0963 -0.1219 0.0052 0.0010 0.0159 -0.0246 0.0950 -0.0332 -0.0894 0.0062 144. (0.00131) RY*( 2) O 7 s( 0.99%)p89.03( 87.90%)d11.25( 11.11%) 0.0000 -0.0002 0.0907 0.0405 -0.0015 0.0021 -0.1469 0.0175 -0.0030 -0.0033 0.0100 -0.0125 0.0054 -0.0267 0.9151 -0.1280 0.0489 0.0319 -0.0303 0.2883 -0.0543 0.0361 0.1416 -0.0065 0.0005 0.0394 -0.0130 145. (0.00081) RY*( 3) O 7 s( 25.67%)p 0.79( 20.40%)d 2.10( 53.93%) -0.0000 0.0049 -0.0315 0.5056 0.0032 -0.0061 -0.1909 0.0420 -0.0790 0.0307 -0.3581 0.1162 0.1276 -0.0019 -0.0225 -0.0055 0.0006 -0.6775 0.0020 -0.0034 -0.0070 -0.0634 0.0045 -0.2637 0.0434 0.0174 0.0666 146. (0.00030) RY*( 4) O 7 s( 35.41%)p 1.72( 61.01%)d 0.10( 3.58%) 0.0000 0.0024 0.5643 0.1885 -0.0116 0.0135 0.3825 0.1937 -0.0189 0.0163 0.4832 0.4375 0.0044 0.0009 0.0073 0.0191 -0.0081 -0.1677 0.0274 0.0011 -0.0034 -0.0140 0.0019 0.0276 0.0065 -0.0752 0.0167 147. (0.00025) RY*( 5) O 7 s( 21.25%)p 2.06( 43.69%)d 1.65( 35.06%) -0.0000 0.0032 0.4392 0.1398 0.0092 -0.0291 0.1163 -0.0020 0.0751 -0.0495 -0.6394 0.0225 -0.0610 -0.0022 -0.0364 -0.0046 0.0067 0.1509 0.0482 0.0336 -0.0004 -0.0135 -0.0139 0.5598 -0.0187 0.0862 -0.0532 148. (0.00013) RY*( 6) O 7 s( 7.99%)p 2.60( 20.81%)d 8.91( 71.20%) 0.0000 -0.0079 0.0539 0.2774 -0.0051 0.0444 0.0106 0.2359 -0.1228 -0.0003 -0.1918 0.2116 0.1759 0.0007 -0.0267 0.1386 -0.0539 0.5893 -0.2107 -0.0149 -0.0010 0.0441 -0.0540 -0.4866 0.0777 0.2591 -0.0727 149. (0.00008) RY*( 7) O 7 s( 4.66%)p17.91( 83.35%)d 2.58( 11.99%) 150. (0.00006) RY*( 8) O 7 s( 6.94%)p 5.77( 40.06%)d 7.63( 53.00%) 151. (0.00004) RY*( 9) O 7 s( 20.81%)p 2.11( 43.82%)d 1.70( 35.37%) 152. (0.00004) RY*(10) O 7 s( 2.98%)p13.81( 41.18%)d18.72( 55.83%) 153. (0.00001) RY*(11) O 7 s( 2.48%)p30.27( 75.08%)d 9.05( 22.44%) 154. (0.00000) RY*(12) O 7 s( 0.57%)p99.99( 99.29%)d 0.25( 0.14%) 155. (0.00000) RY*(13) O 7 s( 0.52%)p99.99( 94.28%)d10.12( 5.21%) 156. (0.00000) RY*(14) O 7 s( 0.68%)p 5.75( 3.93%)d99.99( 95.39%) 157. (0.00001) RY*(15) O 7 s( 53.79%)p 0.38( 20.69%)d 0.47( 25.52%) 158. (0.00000) RY*(16) O 7 s( 0.11%)p 1.56( 0.18%)d99.99( 99.71%) 159. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 2.88%)d33.66( 97.11%) 160. (0.00000) RY*(18) O 7 s( 0.01%)p99.99( 6.57%)d99.99( 93.42%) 161. (0.00000) RY*(19) O 7 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 162. (0.00000) RY*(20) O 7 s( 0.02%)p99.99( 5.09%)d99.99( 94.88%) 163. (0.00001) RY*(21) O 7 s( 2.03%)p32.82( 66.69%)d15.39( 31.28%) 164. (0.00000) RY*(22) O 7 s( 0.13%)p12.40( 1.62%)d99.99( 98.25%) 165. (0.00223) RY*( 1) H 8 s( 94.97%)p 0.05( 5.03%) -0.0166 0.9743 -0.0140 -0.1513 -0.1639 -0.0230 166. (0.00053) RY*( 2) H 8 s( 0.72%)p99.99( 99.28%) -0.0014 0.0142 0.0836 -0.0740 0.0060 0.9936 167. (0.00036) RY*( 3) H 8 s( 33.21%)p 2.01( 66.79%) -0.0075 0.0788 0.5708 -0.3356 0.7410 -0.0786 168. (0.00021) RY*( 4) H 8 s( 36.34%)p 1.75( 63.66%) 0.0217 0.1135 0.5917 0.7904 -0.1088 0.0081 169. (0.00006) RY*( 5) H 8 s( 34.85%)p 1.87( 65.15%) 170. (0.00376) RY*( 1) O 9 s( 1.41%)p67.51( 95.38%)d 2.27( 3.21%) 0.0000 0.0027 0.1184 0.0102 -0.0025 0.0139 -0.5339 -0.0784 0.0177 -0.0188 0.8101 -0.0300 -0.0030 0.0017 -0.0678 -0.0056 -0.0001 0.0284 -0.0665 -0.0017 0.0102 -0.0025 -0.0051 -0.1023 0.1171 -0.0470 0.0172 171. (0.00086) RY*( 2) O 9 s( 2.01%)p39.61( 79.58%)d 9.17( 18.42%) 0.0000 0.0000 0.1412 0.0123 -0.0021 0.0036 -0.1278 0.0111 -0.0182 -0.0000 -0.0363 -0.0025 -0.0055 -0.0056 0.8771 -0.0683 0.0595 0.0296 -0.0001 0.3313 -0.2099 -0.1138 -0.0589 -0.0676 0.0274 0.0776 -0.0413 172. (0.00043) RY*( 3) O 9 s( 76.64%)p 0.20( 15.14%)d 0.11( 8.21%) -0.0000 0.0076 0.8708 0.0898 0.0007 0.0294 -0.1731 -0.1028 0.1030 0.0181 -0.2610 0.0982 0.0184 0.0033 -0.1429 0.0235 0.0002 -0.2006 -0.0214 -0.0868 0.0282 0.0126 0.0017 -0.1246 -0.0394 0.1257 0.0095 173. (0.00021) RY*( 4) O 9 s( 3.64%)p18.08( 65.76%)d 8.41( 30.60%) 0.0000 -0.0195 -0.0870 0.1685 -0.0074 -0.0395 -0.5740 -0.1678 -0.1715 -0.0333 -0.4132 -0.2884 -0.0922 -0.0033 -0.0700 -0.0119 -0.0198 0.5204 -0.0441 -0.0254 0.0257 0.0955 -0.0120 0.1302 0.0551 -0.0484 -0.0189 174. (0.00012) RY*( 5) O 9 s( 0.02%)p99.99( 25.60%)d99.99( 74.38%) 0.0000 -0.0046 -0.0082 0.0101 0.0073 0.0124 0.0807 0.1921 0.1030 -0.0434 -0.0564 0.3876 -0.1150 -0.0045 -0.1345 0.1234 -0.0009 0.4794 -0.0539 0.1675 0.0330 -0.2204 0.0928 -0.5929 0.2564 0.0415 -0.0754 175. (0.00008) RY*( 6) O 9 s( 1.54%)p19.70( 30.39%)d44.13( 68.07%) 176. (0.00008) RY*( 7) O 9 s( 1.19%)p24.86( 29.71%)d57.83( 69.10%) 177. (0.00002) RY*( 8) O 9 s( 10.76%)p 5.56( 59.80%)d 2.74( 29.44%) 178. (0.00003) RY*( 9) O 9 s( 74.77%)p 0.26( 19.20%)d 0.08( 6.03%) 179. (0.00000) RY*(10) O 9 s( 3.55%)p21.71( 77.07%)d 5.46( 19.38%) 180. (0.00001) RY*(11) O 9 s( 2.68%)p34.76( 93.18%)d 1.54( 4.14%) 181. (0.00000) RY*(12) O 9 s( 0.32%)p99.99( 99.29%)d 1.23( 0.39%) 182. (0.00000) RY*(13) O 9 s( 99.88%)p 0.00( 0.09%)d 0.00( 0.03%) 183. (0.00000) RY*(14) O 9 s( 0.38%)p 2.96( 1.11%)d99.99( 98.51%) 184. (0.00001) RY*(15) O 9 s( 6.73%)p13.13( 88.35%)d 0.73( 4.93%) 185. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 3.19%)d30.36( 96.81%) 186. (0.00000) RY*(17) O 9 s( 1.55%)p 2.91( 4.51%)d60.66( 93.95%) 187. (0.00000) RY*(18) O 9 s( 0.07%)p20.47( 1.43%)d99.99( 98.50%) 188. (0.00000) RY*(19) O 9 s( 1.31%)p69.49( 91.08%)d 5.80( 7.60%) 189. (0.00000) RY*(20) O 9 s( 5.89%)p 0.20( 1.19%)d15.78( 92.93%) 190. (0.00000) RY*(21) O 9 s( 5.63%)p 3.56( 20.04%)d13.21( 74.33%) 191. (0.00000) RY*(22) O 9 s( 0.05%)p 6.28( 0.33%)d99.99( 99.62%) 192. (0.00105) RY*( 1) H 10 s( 97.60%)p 0.02( 2.40%) -0.0031 0.9879 -0.0034 -0.0396 0.1367 0.0611 193. (0.00013) RY*( 2) H 10 s( 59.86%)p 0.67( 40.14%) 0.0036 0.0229 0.7734 -0.0058 0.1291 -0.6202 194. (0.00014) RY*( 3) H 10 s( 1.41%)p70.04( 98.59%) -0.0002 0.0491 0.1080 0.9809 -0.1143 0.1035 195. (0.00009) RY*( 4) H 10 s( 25.05%)p 2.99( 74.95%) 196. (0.00004) RY*( 5) H 10 s( 16.10%)p 5.21( 83.90%) 197. (0.00076) RY*( 1) H 11 s( 95.65%)p 0.05( 4.35%) -0.0032 0.9780 -0.0042 -0.0438 0.0990 -0.1784 198. (0.00017) RY*( 2) H 11 s( 0.76%)p99.99( 99.24%) 0.0010 0.0641 -0.0587 0.7705 -0.6072 -0.1736 199. (0.00014) RY*( 3) H 11 s( 0.22%)p99.99( 99.78%) -0.0017 -0.0085 0.0459 0.6357 0.7419 0.2082 200. (0.00010) RY*( 4) H 11 s( 94.08%)p 0.06( 5.92%) 201. (0.00003) RY*( 5) H 11 s( 9.32%)p 9.73( 90.68%) 202. (0.05915) BD*( 1) C 1 - C 2 ( 49.04%) 0.7003* C 1 s( 26.77%)p 2.73( 73.08%)d 0.01( 0.14%) -0.0001 -0.5173 -0.0132 0.0032 -0.0001 -0.6873 0.0191 -0.0011 0.0029 -0.4964 -0.0019 0.0057 0.0015 0.1080 -0.0006 -0.0013 0.0006 -0.0291 -0.0041 0.0032 0.0019 0.0060 -0.0006 -0.0105 -0.0011 0.0196 0.0005 ( 50.96%) -0.7139* C 2 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) -0.0001 -0.6216 -0.0331 -0.0020 -0.0018 0.6705 -0.0204 0.0177 0.0008 0.3951 -0.0004 0.0062 0.0003 -0.0757 0.0007 -0.0016 0.0005 -0.0164 0.0049 0.0006 -0.0019 0.0016 -0.0005 -0.0073 0.0029 0.0003 -0.0068 203. (0.07467) BD*( 1) C 1 - C 6 ( 46.65%) 0.6830* C 1 s( 26.80%)p 2.73( 73.09%)d 0.00( 0.11%) 0.0000 -0.5176 -0.0054 0.0031 -0.0003 0.7242 -0.0120 0.0002 -0.0036 -0.4381 -0.0119 0.0056 0.0014 0.1192 0.0016 -0.0010 0.0006 0.0254 0.0029 -0.0028 -0.0023 0.0069 -0.0012 -0.0080 -0.0038 0.0187 -0.0007 ( 53.35%) -0.7304* C 6 s( 36.16%)p 1.76( 63.80%)d 0.00( 0.05%) -0.0002 -0.6003 -0.0353 -0.0007 -0.0021 -0.7171 0.0190 0.0186 -0.0047 0.3404 0.0098 -0.0058 0.0004 -0.0838 0.0008 0.0020 -0.0000 0.0134 -0.0037 -0.0019 0.0015 0.0017 -0.0002 -0.0156 0.0017 0.0008 -0.0054 204. (0.00880) BD*( 1) C 1 - H 10 ( 37.20%) 0.6099* C 1 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.08%) -0.0003 0.4900 -0.0055 0.0021 -0.0002 0.0326 0.0036 -0.0013 -0.0004 -0.6745 0.0015 -0.0029 -0.0015 -0.5504 -0.0108 0.0007 -0.0026 -0.0041 0.0001 -0.0056 0.0013 0.0223 0.0067 -0.0107 -0.0057 0.0039 0.0009 ( 62.80%) -0.7924* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0004 0.0007 0.0125 0.0089 205. (0.00943) BD*( 1) C 1 - H 11 ( 37.35%) 0.6111* C 1 s( 22.41%)p 3.46( 77.49%)d 0.00( 0.10%) -0.0003 0.4733 -0.0068 0.0048 -0.0001 0.0073 0.0041 0.0002 0.0005 -0.3240 0.0101 -0.0023 -0.0007 0.8183 0.0087 -0.0004 0.0032 -0.0002 -0.0005 0.0062 -0.0019 -0.0126 -0.0051 0.0023 -0.0037 0.0265 0.0048 ( 62.65%) -0.7915* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0003 0.0003 0.0002 0.0057 -0.0131 206. (0.02551) BD*( 1) C 2 - O 3 ( 65.44%) 0.8089* C 2 s( 33.15%)p 2.01( 66.74%)d 0.00( 0.11%) 0.0000 0.5747 -0.0339 -0.0017 -0.0022 0.0456 0.0143 -0.0002 0.0028 0.8101 0.0568 0.0054 0.0028 -0.0747 0.0009 0.0014 0.0008 0.0040 -0.0002 0.0003 -0.0001 -0.0029 0.0006 -0.0278 0.0077 -0.0142 0.0043 ( 34.56%) -0.5879* O 3 s( 40.34%)p 1.47( 59.13%)d 0.01( 0.53%) -0.0000 0.6350 -0.0141 -0.0033 -0.0002 -0.0337 -0.0067 -0.0024 0.0004 -0.7647 0.0188 -0.0034 0.0024 -0.0703 0.0012 -0.0004 0.0002 0.0034 0.0006 0.0007 0.0000 0.0045 0.0000 -0.0623 -0.0043 -0.0371 -0.0021 207. (0.23119) BD*( 2) C 2 - O 3 ( 71.82%) 0.8475* C 2 s( 0.16%)p99.99( 99.65%)d 1.22( 0.19%) -0.0000 0.0395 -0.0047 -0.0006 -0.0007 0.1149 -0.0037 -0.0014 -0.0022 0.0563 0.0064 -0.0011 0.0002 0.9892 -0.0300 -0.0190 -0.0153 0.0050 0.0007 0.0027 0.0011 0.0430 0.0055 -0.0021 -0.0001 -0.0013 -0.0001 ( 28.18%) -0.5308* O 3 s( 0.20%)p99.99( 99.39%)d 2.01( 0.41%) -0.0000 0.0451 -0.0013 0.0002 -0.0000 0.1093 -0.0011 -0.0009 0.0002 -0.0581 0.0014 -0.0001 0.0003 0.9891 -0.0104 0.0065 -0.0022 -0.0065 -0.0001 -0.0070 0.0004 -0.0629 -0.0003 -0.0060 -0.0002 -0.0015 -0.0003 208. (0.08732) BD*( 1) C 2 - O 4 ( 68.01%) 0.8247* C 2 s( 27.96%)p 2.57( 71.93%)d 0.00( 0.11%) 0.0000 -0.5285 0.0161 0.0021 0.0020 -0.7294 -0.0307 -0.0087 -0.0048 0.4232 0.0170 0.0067 0.0086 0.0816 0.0046 0.0006 0.0003 0.0272 -0.0079 0.0040 -0.0012 -0.0025 0.0018 -0.0095 0.0036 0.0140 -0.0038 ( 31.99%) -0.5656* O 4 s( 34.25%)p 1.91( 65.40%)d 0.01( 0.34%) -0.0000 -0.5852 0.0088 0.0029 -0.0000 0.6658 -0.0085 -0.0042 -0.0004 -0.4524 0.0044 0.0066 0.0016 -0.0767 0.0008 0.0007 -0.0001 0.0478 0.0028 0.0071 0.0001 -0.0056 -0.0003 -0.0021 -0.0002 0.0325 0.0006 209. (0.01057) BD*( 1) O 4 - H 5 ( 24.74%) 0.4974* O 4 s( 21.35%)p 3.67( 78.30%)d 0.02( 0.35%) 0.0002 -0.4620 -0.0054 0.0044 0.0001 -0.7306 0.0251 -0.0045 0.0016 -0.4932 -0.0069 0.0032 0.0026 0.0723 -0.0024 0.0006 -0.0002 -0.0465 -0.0040 0.0029 0.0002 0.0039 0.0005 0.0191 -0.0023 0.0308 -0.0002 ( 75.26%) -0.8675* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0063 -0.0003 0.0123 0.0180 -0.0012 210. (0.09285) BD*( 1) C 6 - O 7 ( 67.54%) 0.8218* C 6 s( 28.90%)p 2.46( 70.97%)d 0.00( 0.12%) 0.0000 -0.5375 0.0119 0.0002 0.0011 0.0494 0.0241 0.0054 0.0040 -0.8394 -0.0432 0.0102 -0.0084 0.0074 0.0023 0.0004 0.0000 0.0000 -0.0018 0.0010 0.0007 -0.0004 -0.0012 0.0309 -0.0054 0.0138 -0.0056 ( 32.46%) -0.5698* O 7 s( 32.93%)p 2.03( 66.70%)d 0.01( 0.37%) 0.0000 -0.5738 0.0065 -0.0056 0.0001 -0.0067 -0.0078 0.0026 0.0017 0.8165 -0.0127 -0.0039 -0.0017 -0.0001 -0.0004 0.0005 -0.0001 0.0184 0.0006 -0.0001 0.0000 0.0014 -0.0000 0.0487 0.0033 0.0320 0.0014 211. (0.01877) BD*( 1) C 6 - O 9 ( 65.03%) 0.8064* C 6 s( 34.64%)p 1.88( 65.26%)d 0.00( 0.10%) -0.0000 0.5875 -0.0358 -0.0016 -0.0029 -0.6729 -0.0565 0.0037 -0.0015 -0.4181 -0.0160 0.0087 -0.0004 -0.1465 -0.0039 -0.0013 0.0015 0.0246 -0.0065 0.0061 -0.0009 0.0038 -0.0014 0.0098 -0.0042 -0.0134 0.0042 ( 34.97%) -0.5913* O 9 s( 41.21%)p 1.41( 58.22%)d 0.01( 0.56%) 0.0000 0.6417 -0.0188 0.0012 -0.0000 0.6402 -0.0142 -0.0008 -0.0016 0.4147 -0.0112 0.0004 -0.0010 -0.0066 -0.0007 -0.0005 0.0001 0.0604 0.0040 0.0053 0.0005 0.0039 0.0004 0.0247 0.0017 -0.0360 -0.0024 212. (0.22287) BD*( 2) C 6 - O 9 ( 69.31%) 0.8325* C 6 s( 0.17%)p99.99( 99.67%)d 0.95( 0.16%) -0.0000 0.0407 -0.0041 -0.0004 -0.0004 -0.1616 0.0011 -0.0025 0.0022 -0.0270 -0.0010 0.0003 -0.0009 0.9836 -0.0403 0.0178 -0.0193 0.0042 0.0002 -0.0319 -0.0023 -0.0216 -0.0012 0.0040 0.0000 -0.0075 -0.0010 ( 30.69%) -0.5540* O 9 s( 0.23%)p99.99( 99.36%)d 1.78( 0.41%) 0.0000 0.0479 -0.0017 0.0001 -0.0000 -0.0588 -0.0005 -0.0005 0.0000 0.0321 -0.0012 0.0001 -0.0000 0.9945 -0.0100 0.0031 -0.0022 0.0009 0.0003 0.0544 0.0006 0.0325 0.0010 -0.0040 -0.0000 0.0074 -0.0000 213. (0.04214) BD*( 1) O 7 - H 8 ( 23.23%) 0.4819* O 7 s( 24.47%)p 3.07( 75.11%)d 0.02( 0.42%) 0.0003 -0.4946 0.0089 0.0032 0.0002 -0.7908 0.0111 0.0079 0.0006 -0.3516 0.0244 -0.0050 0.0010 -0.0358 -0.0001 0.0003 0.0001 -0.0045 -0.0030 -0.0061 -0.0000 -0.0006 -0.0002 -0.0549 -0.0015 0.0334 -0.0006 ( 76.77%) -0.8762* H 8 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0119 0.0008 0.0291 0.0037 0.0009 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 96.0 33.7 97.3 36.4 3.0 84.4 211.0 2.8 2. BD ( 1) C 1 - C 6 96.8 152.9 98.2 148.0 5.1 -- -- -- 3. BD ( 1) C 1 - H 10 127.9 272.5 129.7 272.9 1.8 -- -- -- 4. BD ( 1) C 1 - H 11 22.3 271.6 20.9 272.2 1.4 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 88.0 94.7 85.9 5.1 95.3 266.7 5.5 6. BD ( 2) C 2 - O 3 90.0 88.0 7.6 29.9 86.0 7.0 332.3 86.9 7. BD ( 1) C 2 - O 4 95.3 325.5 95.6 329.5 4.0 -- -- -- 8. BD ( 1) O 4 - H 5 94.4 38.0 94.7 34.9 3.1 -- -- -- 9. BD ( 1) C 6 - O 7 90.1 90.8 90.7 95.4 4.6 -- -- -- 10. BD ( 1) C 6 - O 9 95.0 213.4 100.1 210.3 5.9 90.6 32.9 5.7 11. BD ( 2) C 6 - O 9 95.0 213.4 9.8 190.1 86.0 3.9 152.7 86.9 12. BD ( 1) O 7 - H 8 87.1 20.4 87.6 23.2 2.8 -- -- -- 20. LP ( 1) O 3 -- -- 91.2 76.8 -- -- -- -- 21. LP ( 2) O 3 -- -- 83.5 173.9 -- -- -- -- 22. LP ( 1) O 4 -- -- 91.3 275.8 -- -- -- -- 23. LP ( 2) O 4 -- -- 6.2 353.5 -- -- -- -- 24. LP ( 1) O 7 -- -- 94.7 143.0 -- -- -- -- 25. LP ( 2) O 7 -- -- 3.8 167.2 -- -- -- -- 26. LP ( 1) O 9 -- -- 95.1 213.7 -- -- -- -- 27. LP ( 2) O 9 -- -- 93.4 123.0 -- -- -- -- 207. BD*( 2) C 2 - O 3 90.0 88.0 7.6 29.9 86.0 7.0 332.3 86.9 212. BD*( 2) C 6 - O 9 95.0 213.4 9.8 190.1 86.0 3.9 152.7 86.9 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 / 72. RY*( 1) O 3 1.50 1.61 0.044 1. BD ( 1) C 1 - C 2 / 94. RY*( 1) O 4 0.80 1.52 0.031 1. BD ( 1) C 1 - C 2 /122. RY*( 2) C 6 0.51 2.14 0.030 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 2 - O 3 1.11 1.26 0.033 1. BD ( 1) C 1 - C 2 /209. BD*( 1) O 4 - H 5 2.28 1.05 0.044 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 6 - O 9 1.62 1.33 0.041 2. BD ( 1) C 1 - C 6 / 50. RY*( 1) C 2 0.76 1.76 0.033 2. BD ( 1) C 1 - C 6 /122. RY*( 2) C 6 0.50 2.10 0.029 2. BD ( 1) C 1 - C 6 /143. RY*( 1) O 7 0.81 1.52 0.031 2. BD ( 1) C 1 - C 6 /170. RY*( 1) O 9 1.98 1.53 0.049 2. BD ( 1) C 1 - C 6 /208. BD*( 1) C 2 - O 4 2.41 0.98 0.044 2. BD ( 1) C 1 - C 6 /211. BD*( 1) C 6 - O 9 0.76 1.29 0.028 3. BD ( 1) C 1 - H 10 /206. BD*( 1) C 2 - O 3 3.15 1.10 0.053 3. BD ( 1) C 1 - H 10 /207. BD*( 2) C 2 - O 3 3.84 0.50 0.041 3. BD ( 1) C 1 - H 10 /210. BD*( 1) C 6 - O 7 2.71 0.91 0.045 3. BD ( 1) C 1 - H 10 /212. BD*( 2) C 6 - O 9 2.10 0.55 0.032 4. BD ( 1) C 1 - H 11 / 54. RY*( 5) C 2 0.51 1.87 0.028 4. BD ( 1) C 1 - H 11 /206. BD*( 1) C 2 - O 3 1.57 1.10 0.037 4. BD ( 1) C 1 - H 11 /207. BD*( 2) C 2 - O 3 6.87 0.50 0.055 4. BD ( 1) C 1 - H 11 /210. BD*( 1) C 6 - O 7 0.88 0.91 0.025 4. BD ( 1) C 1 - H 11 /212. BD*( 2) C 6 - O 9 5.34 0.55 0.050 5. BD ( 1) C 2 - O 3 / 29. RY*( 2) C 1 0.66 1.99 0.032 5. BD ( 1) C 2 - O 3 / 50. RY*( 1) C 2 1.45 2.22 0.051 5. BD ( 1) C 2 - O 3 /202. BD*( 1) C 1 - C 2 1.19 1.47 0.038 6. BD ( 2) C 2 - O 3 / 95. RY*( 2) O 4 0.65 1.23 0.025 6. BD ( 2) C 2 - O 3 /204. BD*( 1) C 1 - H 10 0.90 0.81 0.024 6. BD ( 2) C 2 - O 3 /205. BD*( 1) C 1 - H 11 1.39 0.79 0.030 6. BD ( 2) C 2 - O 3 /207. BD*( 2) C 2 - O 3 0.92 0.40 0.018 7. BD ( 1) C 2 - O 4 / 29. RY*( 2) C 1 0.65 1.85 0.031 7. BD ( 1) C 2 - O 4 /203. BD*( 1) C 1 - C 6 0.78 1.32 0.029 8. BD ( 1) O 4 - H 5 / 29. RY*( 2) C 1 0.53 1.65 0.027 8. BD ( 1) O 4 - H 5 / 50. RY*( 1) C 2 1.14 1.89 0.041 8. BD ( 1) O 4 - H 5 / 51. RY*( 2) C 2 0.85 2.24 0.039 8. BD ( 1) O 4 - H 5 /202. BD*( 1) C 1 - C 2 4.11 1.13 0.062 8. BD ( 1) O 4 - H 5 /206. BD*( 1) C 2 - O 3 1.20 1.35 0.036 9. BD ( 1) C 6 - O 7 / 28. RY*( 1) C 1 0.55 1.67 0.027 9. BD ( 1) C 6 - O 7 /122. RY*( 2) C 6 0.71 2.38 0.037 9. BD ( 1) C 6 - O 7 /167. RY*( 3) H 8 0.51 3.03 0.035 9. BD ( 1) C 6 - O 7 /211. BD*( 1) C 6 - O 9 0.59 1.58 0.027 10. BD ( 1) C 6 - O 9 /121. RY*( 1) C 6 1.36 2.28 0.050 10. BD ( 1) C 6 - O 9 /203. BD*( 1) C 1 - C 6 1.00 1.43 0.034 10. BD ( 1) C 6 - O 9 /210. BD*( 1) C 6 - O 7 0.55 1.46 0.026 10. BD ( 1) C 6 - O 9 /213. BD*( 1) O 7 - H 8 0.94 1.48 0.034 11. BD ( 2) C 6 - O 9 /144. RY*( 2) O 7 0.80 1.16 0.027 11. BD ( 2) C 6 - O 9 /205. BD*( 1) C 1 - H 11 1.31 0.75 0.028 11. BD ( 2) C 6 - O 9 /212. BD*( 2) C 6 - O 9 0.97 0.40 0.019 12. BD ( 1) O 7 - H 8 /122. RY*( 2) C 6 2.81 2.20 0.070 12. BD ( 1) O 7 - H 8 /123. RY*( 3) C 6 1.32 3.02 0.056 12. BD ( 1) O 7 - H 8 /211. BD*( 1) C 6 - O 9 5.71 1.39 0.080 13. CR ( 1) C 1 / 51. RY*( 2) C 2 0.61 11.54 0.075 13. CR ( 1) C 1 / 56. RY*( 7) C 2 0.69 11.12 0.078 13. CR ( 1) C 1 /122. RY*( 2) C 6 0.85 11.52 0.089 13. CR ( 1) C 1 /192. RY*( 1) H 10 0.51 10.87 0.066 13. CR ( 1) C 1 /206. BD*( 1) C 2 - O 3 0.64 10.64 0.074 14. CR ( 1) C 2 / 28. RY*( 1) C 1 1.13 10.96 0.099 15. CR ( 1) O 3 / 50. RY*( 1) C 2 6.64 19.99 0.327 15. CR ( 1) O 3 /202. BD*( 1) C 1 - C 2 0.65 19.24 0.102 16. CR ( 1) O 4 / 50. RY*( 1) C 2 0.97 20.09 0.125 16. CR ( 1) O 4 / 51. RY*( 2) C 2 1.90 20.44 0.176 17. CR ( 1) C 6 / 29. RY*( 2) C 1 0.67 11.06 0.077 18. CR ( 1) O 7 /122. RY*( 2) C 6 2.52 20.38 0.203 18. CR ( 1) O 7 /165. RY*( 1) H 8 1.08 20.65 0.133 19. CR ( 1) O 9 /121. RY*( 1) C 6 6.84 20.02 0.331 19. CR ( 1) O 9 /203. BD*( 1) C 1 - C 6 0.72 19.17 0.107 19. CR ( 1) O 9 /210. BD*( 1) C 6 - O 7 0.53 19.21 0.093 20. LP ( 1) O 3 / 50. RY*( 1) C 2 16.04 1.84 0.154 20. LP ( 1) O 3 / 51. RY*( 2) C 2 0.78 2.19 0.037 20. LP ( 1) O 3 / 64. RY*( 15) C 2 1.47 2.83 0.058 20. LP ( 1) O 3 /202. BD*( 1) C 1 - C 2 3.32 1.09 0.054 20. LP ( 1) O 3 /213. BD*( 1) O 7 - H 8 2.73 1.13 0.050 21. LP ( 2) O 3 / 51. RY*( 2) C 2 1.05 1.78 0.040 21. LP ( 2) O 3 / 53. RY*( 4) C 2 1.07 2.58 0.049 21. LP ( 2) O 3 /202. BD*( 1) C 1 - C 2 15.43 0.67 0.093 21. LP ( 2) O 3 /208. BD*( 1) C 2 - O 4 33.00 0.65 0.133 21. LP ( 2) O 3 /213. BD*( 1) O 7 - H 8 12.59 0.72 0.087 22. LP ( 1) O 4 / 50. RY*( 1) C 2 2.80 1.76 0.063 22. LP ( 1) O 4 / 51. RY*( 2) C 2 1.42 2.11 0.049 22. LP ( 1) O 4 / 53. RY*( 4) C 2 1.19 2.92 0.053 22. LP ( 1) O 4 /118. RY*( 3) H 5 0.68 2.24 0.035 22. LP ( 1) O 4 /206. BD*( 1) C 2 - O 3 7.48 1.22 0.085 23. LP ( 2) O 4 / 52. RY*( 3) C 2 1.13 2.87 0.053 23. LP ( 2) O 4 /117. RY*( 2) H 5 0.89 2.23 0.042 23. LP ( 2) O 4 /207. BD*( 2) C 2 - O 3 50.53 0.34 0.118 24. LP ( 1) O 7 /122. RY*( 2) C 6 3.81 2.04 0.079 24. LP ( 1) O 7 /165. RY*( 1) H 8 1.15 2.30 0.046 24. LP ( 1) O 7 /203. BD*( 1) C 1 - C 6 6.32 0.93 0.069 24. LP ( 1) O 7 /211. BD*( 1) C 6 - O 9 1.65 1.23 0.040 25. LP ( 2) O 7 /124. RY*( 4) C 6 1.27 2.86 0.057 25. LP ( 2) O 7 /166. RY*( 2) H 8 0.79 2.27 0.040 25. LP ( 2) O 7 /212. BD*( 2) C 6 - O 9 51.18 0.34 0.118 26. LP ( 1) O 9 /121. RY*( 1) C 6 17.97 1.88 0.164 26. LP ( 1) O 9 /172. RY*( 3) O 9 0.90 1.84 0.036 26. LP ( 1) O 9 /203. BD*( 1) C 1 - C 6 2.07 1.03 0.042 26. LP ( 1) O 9 /210. BD*( 1) C 6 - O 7 1.36 1.07 0.035 27. LP ( 2) O 9 /122. RY*( 2) C 6 1.24 1.70 0.043 27. LP ( 2) O 9 /123. RY*( 3) C 6 1.41 2.52 0.055 27. LP ( 2) O 9 /174. RY*( 5) O 9 0.57 2.17 0.033 27. LP ( 2) O 9 /202. BD*( 1) C 1 - C 2 0.80 0.61 0.020 27. LP ( 2) O 9 /203. BD*( 1) C 1 - C 6 20.98 0.59 0.102 27. LP ( 2) O 9 /210. BD*( 1) C 6 - O 7 33.43 0.63 0.132 207. BD*( 2) C 2 - O 3 / 52. RY*( 3) C 2 0.86 2.54 0.122 207. BD*( 2) C 2 - O 3 / 73. RY*( 2) O 3 0.63 0.66 0.054 207. BD*( 2) C 2 - O 3 / 88. RY*( 17) O 3 0.55 1.54 0.076 207. BD*( 2) C 2 - O 3 /204. BD*( 1) C 1 - H 10 0.69 0.41 0.044 207. BD*( 2) C 2 - O 3 /205. BD*( 1) C 1 - H 11 1.21 0.39 0.056 207. BD*( 2) C 2 - O 3 /206. BD*( 1) C 2 - O 3 0.52 0.60 0.044 212. BD*( 2) C 6 - O 9 /124. RY*( 4) C 6 0.87 2.52 0.125 212. BD*( 2) C 6 - O 9 /139. RY*( 19) C 6 0.65 0.86 0.063 212. BD*( 2) C 6 - O 9 /204. BD*( 1) C 1 - H 10 0.64 0.37 0.040 212. BD*( 2) C 6 - O 9 /205. BD*( 1) C 1 - H 11 1.31 0.35 0.056 212. BD*( 2) C 6 - O 9 /211. BD*( 1) C 6 - O 9 0.53 0.63 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4O4) 1. BD ( 1) C 1 - C 2 1.98253 -0.71150 209(v),211(v),72(v),206(g) 94(v),122(v) 2. BD ( 1) C 1 - C 6 1.98447 -0.67309 208(v),170(v),143(v),211(g) 50(v),122(g) 3. BD ( 1) C 1 - H 10 1.96298 -0.55130 207(v),206(v),210(v),212(v) 4. BD ( 1) C 1 - H 11 1.94370 -0.55003 207(v),212(v),206(v),210(v) 54(v) 5. BD ( 1) C 2 - O 3 1.99671 -1.13591 50(g),202(g),29(v) 6. BD ( 2) C 2 - O 3 1.99244 -0.44551 205(v),207(g),204(v),95(v) 7. BD ( 1) C 2 - O 4 1.99568 -1.00183 203(v),29(v) 8. BD ( 1) O 4 - H 5 1.98537 -0.79868 202(v),206(v),50(v),51(v) 29(r) 9. BD ( 1) C 6 - O 7 1.99620 -0.95629 122(g),211(g),28(v),167(v) 10. BD ( 1) C 6 - O 9 1.99558 -1.10291 121(g),203(g),213(v),210(g) 11. BD ( 2) C 6 - O 9 1.99335 -0.40160 205(v),212(g),144(v) 12. BD ( 1) O 7 - H 8 1.98445 -0.77018 211(v),122(v),123(v) 13. CR ( 1) C 1 1.99908 -10.09707 122(v),56(v),206(v),51(v) 192(v) 14. CR ( 1) C 2 1.99946 -10.24468 28(v) 15. CR ( 1) O 3 1.99970 -18.90526 50(v),202(v) 16. CR ( 1) O 4 1.99974 -19.00422 51(v),50(v) 17. CR ( 1) C 6 1.99947 -10.20888 29(v) 18. CR ( 1) O 7 1.99972 -18.95489 122(v),165(v) 19. CR ( 1) O 9 1.99973 -18.84680 121(v),203(v),210(v) 20. LP ( 1) O 3 1.97284 -0.75414 50(v),202(v),213(r),64(v) 51(v) 21. LP ( 2) O 3 1.84366 -0.33714 208(v),202(v),213(r),53(v) 51(v) 22. LP ( 1) O 4 1.97743 -0.67197 206(v),50(v),51(v),53(v) 118(v) 23. LP ( 2) O 4 1.81069 -0.38676 207(v),52(v),117(v) 24. LP ( 1) O 7 1.97280 -0.61190 203(v),122(v),211(v),165(v) 25. LP ( 2) O 7 1.79691 -0.34240 212(v),124(v),166(v) 26. LP ( 1) O 9 1.98032 -0.70402 121(v),203(v),210(v),172(g) 27. LP ( 2) O 9 1.84324 -0.27067 210(v),203(v),123(v),122(v) 202(r),174(g) 28. RY*( 1) C 1 0.00442 0.71210 29. RY*( 2) C 1 0.00394 0.85042 30. RY*( 3) C 1 0.00143 1.14717 31. RY*( 4) C 1 0.00091 1.00162 32. RY*( 5) C 1 0.00062 1.29470 33. RY*( 6) C 1 0.00046 1.13836 34. RY*( 7) C 1 0.00035 1.13463 35. RY*( 8) C 1 0.00029 1.24655 36. RY*( 9) C 1 0.00021 1.28293 37. RY*( 10) C 1 0.00016 1.32545 38. RY*( 11) C 1 0.00011 2.76349 39. RY*( 12) C 1 0.00007 1.84949 40. RY*( 13) C 1 0.00003 2.83594 41. RY*( 14) C 1 0.00003 1.19934 42. RY*( 15) C 1 0.00000 22.42362 43. RY*( 16) C 1 0.00000 1.64809 44. RY*( 17) C 1 0.00000 2.84614 45. RY*( 18) C 1 0.00000 3.13936 46. RY*( 19) C 1 0.00000 1.62032 47. RY*( 20) C 1 0.00000 3.32309 48. RY*( 21) C 1 0.00000 2.83981 49. RY*( 22) C 1 0.00000 3.39061 50. RY*( 1) C 2 0.01756 1.08640 51. RY*( 2) C 2 0.00624 1.43821 52. RY*( 3) C 2 0.00235 2.48615 53. RY*( 4) C 2 0.00220 2.24401 54. RY*( 5) C 2 0.00120 1.32472 55. RY*( 6) C 2 0.00114 2.07643 56. RY*( 7) C 2 0.00065 1.02010 57. RY*( 8) C 2 0.00017 1.34208 58. RY*( 9) C 2 0.00014 8.43233 59. RY*( 10) C 2 0.00008 3.00764 60. RY*( 11) C 2 0.00006 2.17804 61. RY*( 12) C 2 0.00004 1.31454 62. RY*( 13) C 2 0.00001 10.97670 63. RY*( 14) C 2 0.00000 3.03013 64. RY*( 15) C 2 0.00001 2.07932 65. RY*( 16) C 2 0.00001 5.43210 66. RY*( 17) C 2 0.00000 2.72163 67. RY*( 18) C 2 0.00000 2.91026 68. RY*( 19) C 2 0.00001 0.50257 69. RY*( 20) C 2 0.00000 2.99635 70. RY*( 21) C 2 0.00001 2.60964 71. RY*( 22) C 2 0.00001 2.68065 72. RY*( 1) O 3 0.00413 0.89372 73. RY*( 2) O 3 0.00126 0.61253 74. RY*( 3) O 3 0.00045 0.70946 75. RY*( 4) O 3 0.00029 1.33845 76. RY*( 5) O 3 0.00021 1.26795 77. RY*( 6) O 3 0.00016 1.96845 78. RY*( 7) O 3 0.00013 1.67641 79. RY*( 8) O 3 0.00011 1.66341 80. RY*( 9) O 3 0.00009 2.00702 81. RY*( 10) O 3 0.00004 1.78456 82. RY*( 11) O 3 0.00002 4.76551 83. RY*( 12) O 3 0.00000 4.94079 84. RY*( 13) O 3 0.00000 5.07818 85. RY*( 14) O 3 0.00000 6.45581 86. RY*( 15) O 3 0.00001 1.07692 87. RY*( 16) O 3 0.00000 6.51732 88. RY*( 17) O 3 0.00000 1.49386 89. RY*( 18) O 3 0.00000 6.14503 90. RY*( 19) O 3 0.00000 49.37812 91. RY*( 20) O 3 0.00000 6.89808 92. RY*( 21) O 3 0.00001 1.65788 93. RY*( 22) O 3 0.00000 6.76469 94. RY*( 1) O 4 0.00244 0.81211 95. RY*( 2) O 4 0.00098 0.78822 96. RY*( 3) O 4 0.00071 1.31501 97. RY*( 4) O 4 0.00023 1.08889 98. RY*( 5) O 4 0.00017 1.73375 99. RY*( 6) O 4 0.00013 2.04238 100. RY*( 7) O 4 0.00005 1.31546 101. RY*( 8) O 4 0.00002 1.65417 102. RY*( 9) O 4 0.00002 0.95591 103. RY*( 10) O 4 0.00001 1.41167 104. RY*( 11) O 4 0.00001 1.72211 105. RY*( 12) O 4 0.00002 2.14278 106. RY*( 13) O 4 0.00000 49.63024 107. RY*( 14) O 4 0.00000 6.68435 108. RY*( 15) O 4 0.00000 4.92821 109. RY*( 16) O 4 0.00000 6.48491 110. RY*( 17) O 4 0.00000 1.44774 111. RY*( 18) O 4 0.00000 6.50496 112. RY*( 19) O 4 0.00000 4.09060 113. RY*( 20) O 4 0.00000 6.41987 114. RY*( 21) O 4 0.00000 4.84546 115. RY*( 22) O 4 0.00000 6.74575 116. RY*( 1) H 5 0.00147 1.37023 117. RY*( 2) H 5 0.00059 1.84284 118. RY*( 3) H 5 0.00048 1.57215 119. RY*( 4) H 5 0.00025 2.05639 120. RY*( 5) H 5 0.00001 2.57279 121. RY*( 1) C 6 0.01439 1.17256 122. RY*( 2) C 6 0.00945 1.42686 123. RY*( 3) C 6 0.00282 2.24677 124. RY*( 4) C 6 0.00237 2.51433 125. RY*( 5) C 6 0.00136 1.59909 126. RY*( 6) C 6 0.00117 1.75875 127. RY*( 7) C 6 0.00033 1.94275 128. RY*( 8) C 6 0.00018 1.85520 129. RY*( 9) C 6 0.00008 4.19614 130. RY*( 10) C 6 0.00004 6.60420 131. RY*( 11) C 6 0.00003 1.52076 132. RY*( 12) C 6 0.00000 3.16862 133. RY*( 13) C 6 0.00001 1.20389 134. RY*( 14) C 6 0.00000 3.11678 135. RY*( 15) C 6 0.00000 13.56368 136. RY*( 16) C 6 0.00000 2.79024 137. RY*( 17) C 6 0.00001 1.53343 138. RY*( 18) C 6 0.00000 2.63836 139. RY*( 19) C 6 0.00000 0.85441 140. RY*( 20) C 6 0.00000 3.13873 141. RY*( 21) C 6 0.00000 2.91815 142. RY*( 22) C 6 0.00001 2.70672 143. RY*( 1) O 7 0.00208 0.84215 144. RY*( 2) O 7 0.00131 0.76078 145. RY*( 3) O 7 0.00081 1.66355 146. RY*( 4) O 7 0.00030 0.97531 147. RY*( 5) O 7 0.00025 1.36356 148. RY*( 6) O 7 0.00013 2.29627 149. RY*( 7) O 7 0.00008 0.95204 150. RY*( 8) O 7 0.00006 1.73720 151. RY*( 9) O 7 0.00004 1.67085 152. RY*( 10) O 7 0.00004 2.32033 153. RY*( 11) O 7 0.00001 4.35474 154. RY*( 12) O 7 0.00000 4.84528 155. RY*( 13) O 7 0.00000 4.79173 156. RY*( 14) O 7 0.00000 6.46271 157. RY*( 15) O 7 0.00001 1.32096 158. RY*( 16) O 7 0.00000 6.47748 159. RY*( 17) O 7 0.00000 1.62784 160. RY*( 18) O 7 0.00000 6.37623 161. RY*( 19) O 7 0.00000 49.59593 162. RY*( 20) O 7 0.00000 6.83816 163. RY*( 21) O 7 0.00001 1.27888 164. RY*( 22) O 7 0.00000 6.74354 165. RY*( 1) H 8 0.00223 1.69144 166. RY*( 2) H 8 0.00053 1.92727 167. RY*( 3) H 8 0.00036 2.07272 168. RY*( 4) H 8 0.00021 2.56651 169. RY*( 5) H 8 0.00006 2.02592 170. RY*( 1) O 9 0.00376 0.85555 171. RY*( 2) O 9 0.00086 1.09165 172. RY*( 3) O 9 0.00043 1.13476 173. RY*( 4) O 9 0.00021 1.30013 174. RY*( 5) O 9 0.00012 1.90344 175. RY*( 6) O 9 0.00008 1.92244 176. RY*( 7) O 9 0.00008 2.01869 177. RY*( 8) O 9 0.00002 2.81074 178. RY*( 9) O 9 0.00003 1.79677 179. RY*( 10) O 9 0.00000 3.88047 180. RY*( 11) O 9 0.00001 1.02418 181. RY*( 12) O 9 0.00000 4.92503 182. RY*( 13) O 9 0.00000 49.56985 183. RY*( 14) O 9 0.00000 6.79084 184. RY*( 15) O 9 0.00001 1.09427 185. RY*( 16) O 9 0.00000 6.57736 186. RY*( 17) O 9 0.00000 1.55455 187. RY*( 18) O 9 0.00000 6.58939 188. RY*( 19) O 9 0.00000 4.81429 189. RY*( 20) O 9 0.00000 5.95126 190. RY*( 21) O 9 0.00000 1.56483 191. RY*( 22) O 9 0.00000 6.81556 192. RY*( 1) H 10 0.00105 0.76913 193. RY*( 2) H 10 0.00013 2.19123 194. RY*( 3) H 10 0.00014 2.07398 195. RY*( 4) H 10 0.00009 2.16413 196. RY*( 5) H 10 0.00004 2.42231 197. RY*( 1) H 11 0.00076 0.68266 198. RY*( 2) H 11 0.00017 1.98477 199. RY*( 3) H 11 0.00014 1.98697 200. RY*( 4) H 11 0.00010 2.35354 201. RY*( 5) H 11 0.00003 2.48400 202. BD*( 1) C 1 - C 2 0.05915 0.33462 203. BD*( 1) C 1 - C 6 0.07467 0.32287 204. BD*( 1) C 1 - H 10 0.00880 0.36346 205. BD*( 1) C 1 - H 11 0.00943 0.34413 206. BD*( 1) C 2 - O 3 0.02551 0.54780 207. BD*( 2) C 2 - O 3 0.23119 -0.04945 205(v),52(g),204(v),73(g) 88(g) 208. BD*( 1) C 2 - O 4 0.08732 0.30829 209. BD*( 1) O 4 - H 5 0.01057 0.33589 210. BD*( 1) C 6 - O 7 0.09285 0.36189 211. BD*( 1) C 6 - O 9 0.01877 0.62186 212. BD*( 2) C 6 - O 9 0.22287 -0.00452 205(v),124(g),139(g),204(v) 213. BD*( 1) O 7 - H 8 0.04214 0.37972 ------------------------------- Total Lewis 53.00824 ( 98.1634%) Valence non-Lewis 0.88329 ( 1.6357%) Rydberg non-Lewis 0.10847 ( 0.2009%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H4O4\BESSELMAN\01-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C3H4O4 malonic acid 2\\0,1\C\C,1,1.505997811\O,2,1.213495872, 1,125.5035938\O,2,1.338984029,3,122.290809,1,-178.9564697,0\H,4,0.9716 61475,2,107.8247099,3,0.47524242,0\C,1,1.53452292,2,118.0063435,3,15.3 1662147,0\O,6,1.335323542,1,117.6676332,2,-14.0292789,0\H,7,0.98262610 3,6,109.6136408,1,4.56692542,0\O,6,1.199856121,1,119.8725258,2,167.522 6919,0\H,1,1.089817497,2,109.9692344,3,140.1905931,0\H,1,1.095502872,2 ,107.30695,3,-105.4139266,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-41 7.80089\RMSD=2.583e-09\Dipole=-1.3176893,0.4342422,1.4662781\Quadrupol e=-0.1807786,2.6784825,-2.4977039,0.4620038,0.0824902,-1.5343641\PG=C0 1 [X(C3H4O4)]\\@ The archive entry for this job was punched. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 08:27:58 2025.