Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391175/Gau-536420.inp" -scrdir="/scratch/webmo-1704971/391175/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 536422. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) 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; ---------------------------- C2H4O4 formic acid dimer C2h ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 O 6 B7 7 A6 1 D5 0 H 8 B8 6 A7 7 D6 0 H 6 B9 7 A8 8 D7 0 Variables: B1 1.21876 B2 1.31003 B3 1.00391 B4 1.09601 B5 3.7954 B6 1.21876 B7 1.31003 B8 1.00391 B9 1.09601 A1 126.31873 A2 110.72963 A3 121.76581 A4 59.52594 A5 59.52594 A6 126.31873 A7 110.72963 A8 121.76581 D1 0. D2 180. D3 0. D4 180. D5 0. D6 0. D7 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.218759 3 8 0 1.055535 0.000000 -0.775899 4 1 0 1.897949 0.000000 -0.229839 5 1 0 -0.931834 0.000000 -0.576992 6 6 0 3.271100 0.000000 1.924831 7 8 0 3.271100 0.000000 0.706072 8 8 0 2.215565 0.000000 2.700730 9 1 0 1.373151 0.000000 2.154670 10 1 0 4.202934 0.000000 2.501823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218759 0.000000 3 O 1.310028 2.256727 0.000000 4 H 1.911815 2.387603 1.003913 0.000000 5 H 1.096008 2.023125 1.997298 2.850997 0.000000 6 C 3.795401 3.346436 3.493232 2.555024 4.891193 7 O 3.346436 3.311034 2.665514 1.661768 4.394417 8 O 3.493232 2.665514 3.665054 2.947731 4.544181 9 H 2.555024 1.661768 2.947731 2.441577 3.574204 10 H 4.891193 4.394417 4.544181 3.574204 5.987064 6 7 8 9 10 6 C 0.000000 7 O 1.218759 0.000000 8 O 1.310028 2.256727 0.000000 9 H 1.911815 2.387603 1.003913 0.000000 10 H 1.096008 2.023125 1.997298 2.850997 0.000000 Stoichiometry C2H4O4 Framework group C2H[SGH(C2H4O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109376 1.894546 -0.000000 2 8 0 -1.122404 1.216941 -0.000000 3 8 0 1.122404 1.448573 -0.000000 4 1 0 1.136886 0.444764 0.000000 5 1 0 -0.147863 2.989878 -0.000000 6 6 0 0.109376 -1.894546 -0.000000 7 8 0 1.122404 -1.216941 -0.000000 8 8 0 -1.122404 -1.448573 -0.000000 9 1 0 -1.136886 -0.444764 0.000000 10 1 0 0.147863 -2.989878 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0561759 2.3060762 1.6701246 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+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 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 **** 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 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 73 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 26 symmetry adapted cartesian basis functions of AU symmetry. There are 73 symmetry adapted cartesian basis functions of BU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. There are 67 symmetry adapted basis functions of BU symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.1320748173 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 186 RedAO= T EigKep= 5.80D-04 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -379.688023946 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18644 -19.18643 -19.15049 -19.15049 -10.33244 Alpha occ. eigenvalues -- -10.33244 -1.14150 -1.13025 -1.05671 -1.04454 Alpha occ. eigenvalues -- -0.69759 -0.66951 -0.57210 -0.53996 -0.52408 Alpha occ. eigenvalues -- -0.50542 -0.47799 -0.46943 -0.44183 -0.40170 Alpha occ. eigenvalues -- -0.35863 -0.34787 -0.33065 -0.31555 Alpha virt. eigenvalues -- -0.03816 -0.02772 0.00971 0.01715 0.03251 Alpha virt. eigenvalues -- 0.03846 0.04479 0.06390 0.07530 0.08486 Alpha virt. eigenvalues -- 0.14049 0.14640 0.16832 0.17295 0.18133 Alpha virt. eigenvalues -- 0.18637 0.19235 0.19599 0.20755 0.22623 Alpha virt. eigenvalues -- 0.22950 0.24560 0.24782 0.26185 0.27499 Alpha virt. eigenvalues -- 0.27510 0.28246 0.31315 0.32247 0.34751 Alpha virt. eigenvalues -- 0.38012 0.41249 0.43203 0.44201 0.45461 Alpha virt. eigenvalues -- 0.48605 0.52705 0.53513 0.55718 0.57024 Alpha virt. eigenvalues -- 0.64119 0.64631 0.65075 0.65636 0.69185 Alpha virt. eigenvalues -- 0.70719 0.75751 0.78146 0.81820 0.83127 Alpha virt. eigenvalues -- 0.84322 0.88404 0.97198 0.99696 0.99715 Alpha virt. eigenvalues -- 1.02935 1.03869 1.05329 1.07575 1.09333 Alpha virt. eigenvalues -- 1.12950 1.18158 1.19083 1.19530 1.20780 Alpha virt. eigenvalues -- 1.25819 1.26194 1.27633 1.29186 1.32325 Alpha virt. eigenvalues -- 1.40237 1.42754 1.44131 1.47266 1.49456 Alpha virt. eigenvalues -- 1.51602 1.54667 1.58178 1.65012 1.65587 Alpha virt. eigenvalues -- 1.70410 1.75165 1.84284 1.85335 1.89829 Alpha virt. eigenvalues -- 1.94092 1.99968 2.00303 2.08568 2.10505 Alpha virt. eigenvalues -- 2.16303 2.19361 2.22579 2.24633 2.29293 Alpha virt. eigenvalues -- 2.29632 2.36958 2.46591 2.50913 2.57191 Alpha virt. eigenvalues -- 2.58537 2.66880 2.73430 2.74076 2.75517 Alpha virt. eigenvalues -- 2.76665 2.81175 2.84219 3.11641 3.13508 Alpha virt. eigenvalues -- 3.18905 3.19447 3.28335 3.28501 3.30182 Alpha virt. eigenvalues -- 3.33433 3.36661 3.41868 3.45537 3.46792 Alpha virt. eigenvalues -- 3.75717 3.76688 3.90500 3.92255 4.91433 Alpha virt. eigenvalues -- 4.93338 4.99516 4.99929 5.12058 5.14092 Alpha virt. eigenvalues -- 5.36787 5.39404 5.73790 5.79663 6.07280 Alpha virt. eigenvalues -- 6.09569 6.70803 6.72479 6.74915 6.82377 Alpha virt. eigenvalues -- 6.86980 6.92230 6.93488 6.93765 6.98727 Alpha virt. eigenvalues -- 7.00848 7.02037 7.03993 7.13401 7.17901 Alpha virt. eigenvalues -- 7.18979 7.19039 7.29667 7.30358 7.33251 Alpha virt. eigenvalues -- 7.41495 24.05193 24.05810 49.87025 49.88782 Alpha virt. eigenvalues -- 49.91882 49.95470 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -19.18644 -19.18643 -19.15049 -19.15049 -10.33244 1 1 C 1S 0.00002 0.00002 0.00000 0.00000 0.39815 2 2S -0.00007 -0.00008 -0.00002 -0.00001 0.32737 3 2PX 0.00009 0.00007 -0.00016 -0.00014 0.00030 4 2PY -0.00001 -0.00003 -0.00007 -0.00014 -0.00035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00049 0.00058 0.00058 0.00039 0.01516 7 3PX 0.00054 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0.81265 65 4PX 0.42372 66 4PY 0.41742 67 4PZ 0.59268 68 5S 0.01451 69 5PX 0.01655 70 5PY 0.04192 71 5PZ 0.03586 72 6D 0 0.00043 73 6D+1 0.00034 74 6D-1 0.00001 75 6D+2 0.00136 76 6D-2 0.00043 77 7D 0 0.00279 78 7D+1 0.00747 79 7D-1 0.00009 80 7D+2 0.01176 81 7D-2 0.00410 82 4 H 1S 0.23653 83 2S 0.32204 84 3S -0.07505 85 4PX 0.01003 86 4PY 0.05211 87 4PZ 0.01334 88 5 H 1S 0.27839 89 2S 0.49889 90 3S 0.08154 91 4PX 0.00203 92 4PY 0.01845 93 4PZ 0.00319 94 6 C 1S 1.10369 95 2S 0.88474 96 2PX 0.22732 97 2PY 0.24890 98 2PZ 0.14642 99 3S 0.78839 100 3PX 0.43877 101 3PY 0.50583 102 3PZ 0.35139 103 4S 0.22692 104 4PX 0.00962 105 4PY 0.12766 106 4PZ 0.21071 107 5S 0.02712 108 5PX 0.02332 109 5PY 0.00300 110 5PZ 0.01376 111 6D 0 0.00362 112 6D+1 0.00939 113 6D-1 0.00176 114 6D+2 0.01879 115 6D-2 0.01430 116 7D 0 -0.00046 117 7D+1 0.05170 118 7D-1 0.00691 119 7D+2 0.10562 120 7D-2 0.04140 121 7 O 1S 1.08391 122 2S 0.90913 123 2PX 0.32959 124 2PY 0.35022 125 2PZ 0.29546 126 3S 1.00747 127 3PX 0.68517 128 3PY 0.72102 129 3PZ 0.62365 130 4S 0.87651 131 4PX 0.44192 132 4PY 0.51779 133 4PZ 0.52271 134 5S 0.04429 135 5PX 0.03869 136 5PY 0.02656 137 5PZ 0.03055 138 6D 0 0.00046 139 6D+1 0.00048 140 6D-1 0.00018 141 6D+2 0.00069 142 6D-2 0.00131 143 7D 0 0.00180 144 7D+1 0.00880 145 7D-1 0.00257 146 7D+2 0.00764 147 7D-2 0.00500 148 8 O 1S 1.08387 149 2S 0.90913 150 2PX 0.31623 151 2PY 0.31646 152 2PZ 0.34882 153 3S 1.00443 154 3PX 0.67838 155 3PY 0.67121 156 3PZ 0.72176 157 4S 0.81265 158 4PX 0.42372 159 4PY 0.41742 160 4PZ 0.59268 161 5S 0.01451 162 5PX 0.01655 163 5PY 0.04192 164 5PZ 0.03586 165 6D 0 0.00043 166 6D+1 0.00034 167 6D-1 0.00001 168 6D+2 0.00136 169 6D-2 0.00043 170 7D 0 0.00279 171 7D+1 0.00747 172 7D-1 0.00009 173 7D+2 0.01176 174 7D-2 0.00410 175 9 H 1S 0.23653 176 2S 0.32204 177 3S -0.07505 178 4PX 0.01003 179 4PY 0.05211 180 4PZ 0.01334 181 10 H 1S 0.27839 182 2S 0.49889 183 3S 0.08154 184 4PX 0.00203 185 4PY 0.01845 186 4PZ 0.00319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415299 0.421415 0.325168 -0.012097 0.439169 -0.000298 2 O 0.421415 8.168872 -0.042859 0.016022 -0.047657 0.007228 3 O 0.325168 -0.042859 8.000999 0.243523 -0.073884 0.000741 4 H -0.012097 0.016022 0.243523 0.263018 0.008099 -0.006950 5 H 0.439169 -0.047657 -0.073884 0.008099 0.556959 0.000909 6 C -0.000298 0.007228 0.000741 -0.006950 0.000909 4.415299 7 O 0.007228 -0.018444 -0.014253 0.044500 -0.001239 0.421415 8 O 0.000741 -0.014253 0.002077 -0.006127 -0.001037 0.325168 9 H -0.006950 0.044500 -0.006127 0.007827 0.001181 -0.012097 10 H 0.000909 -0.001239 -0.001037 0.001181 -0.000008 0.439169 7 8 9 10 1 C 0.007228 0.000741 -0.006950 0.000909 2 O -0.018444 -0.014253 0.044500 -0.001239 3 O -0.014253 0.002077 -0.006127 -0.001037 4 H 0.044500 -0.006127 0.007827 0.001181 5 H -0.001239 -0.001037 0.001181 -0.000008 6 C 0.421415 0.325168 -0.012097 0.439169 7 O 8.168872 -0.042859 0.016022 -0.047657 8 O -0.042859 8.000999 0.243523 -0.073884 9 H 0.016022 0.243523 0.263018 0.008099 10 H -0.047657 -0.073884 0.008099 0.556959 Mulliken charges: 1 1 C 0.409417 2 O -0.533584 3 O -0.434348 4 H 0.441005 5 H 0.117510 6 C 0.409417 7 O -0.533584 8 O -0.434348 9 H 0.441005 10 H 0.117510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.526927 2 O -0.533584 3 O 0.006657 6 C 0.526927 7 O -0.533584 8 O 0.006657 Electronic spatial extent (au): = 654.2035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1897 YY= -26.7962 ZZ= -34.2593 XY= -0.3779 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7746 YY= 7.6189 ZZ= 0.1558 XY= -0.3779 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.2191 YYYY= -446.6284 ZZZZ= -29.7691 XXXY= -0.3292 XXXZ= -0.0000 YYYX= -15.6166 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -154.3585 XXZZ= -41.2485 YYZZ= -97.4350 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.2764 N-N= 2.361320748173D+02 E-N=-1.366230120844D+03 KE= 3.784642342701D+02 Symmetry AG KE= 1.806864693545D+02 Symmetry BG KE= 8.298223596977D+00 Symmetry AU KE= 8.388218761098D+00 Symmetry BU KE= 1.810913225575D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -19.186436 29.127749 2 (BU)--O -19.186434 29.128015 3 (AG)--O -19.150490 29.128084 4 (BU)--O -19.150489 29.128356 5 (BU)--O -10.332437 15.957903 6 (AG)--O -10.332435 15.958013 7 (AG)--O -1.141497 2.518931 8 (BU)--O -1.130248 2.605279 9 (BU)--O -1.056707 2.839083 10 (AG)--O -1.044541 2.932183 11 (AG)--O -0.697589 1.804232 12 (BU)--O -0.669507 1.933465 13 (BU)--O -0.572100 1.888118 14 (AG)--O -0.539957 1.762833 15 (BU)--O -0.524078 2.178223 16 (AG)--O -0.505416 2.591630 17 (AU)--O -0.477994 1.741083 18 (BG)--O -0.469434 1.802702 19 (AG)--O -0.441827 2.071243 20 (BU)--O -0.401704 2.473126 21 (BG)--O -0.358628 2.346410 22 (AU)--O -0.347872 2.453026 23 (AG)--O -0.330650 2.448337 24 (BU)--O -0.315548 2.414091 25 (AU)--V -0.038159 1.907945 26 (BG)--V -0.027723 2.047523 27 (AG)--V 0.009713 0.315275 28 (BU)--V 0.017153 0.303614 29 (AG)--V 0.032511 0.527677 30 (BU)--V 0.038463 0.414067 31 (AU)--V 0.044793 0.246724 32 (AG)--V 0.063901 0.278833 33 (BG)--V 0.075296 0.363987 34 (BU)--V 0.084855 0.517524 35 (AG)--V 0.140493 0.500926 36 (BU)--V 0.146397 0.469000 37 (BG)--V 0.168322 0.585723 38 (AG)--V 0.172953 0.960987 39 (BU)--V 0.181334 0.861144 40 (AG)--V 0.186371 1.474413 41 (BU)--V 0.192345 1.398867 42 (AU)--V 0.195994 0.848036 43 (BU)--V 0.207547 0.628136 44 (AU)--V 0.226226 0.566889 45 (AG)--V 0.229504 0.484275 46 (BU)--V 0.245603 0.473704 47 (AG)--V 0.247823 0.775799 48 (AG)--V 0.261848 1.632378 49 (AG)--V 0.274988 0.840629 50 (BU)--V 0.275097 1.877637 51 (BG)--V 0.282461 0.660016 52 (BU)--V 0.313148 0.863486 53 (BU)--V 0.322473 0.972291 54 (AG)--V 0.347507 1.396934 55 (AG)--V 0.380122 1.535589 56 (BU)--V 0.412493 1.887259 57 (AG)--V 0.432027 2.188586 58 (BU)--V 0.442010 2.129968 59 (AG)--V 0.454609 1.206149 60 (AU)--V 0.486053 1.403652 61 (BU)--V 0.527049 1.510934 62 (BG)--V 0.535131 1.445434 63 (BU)--V 0.557178 1.135853 64 (AG)--V 0.570237 1.457553 65 (BU)--V 0.641187 2.266742 66 (AU)--V 0.646308 1.245095 67 (BG)--V 0.650754 1.313341 68 (AG)--V 0.656363 1.737088 69 (BU)--V 0.691846 1.496071 70 (AG)--V 0.707191 1.744050 71 (BG)--V 0.757513 1.394545 72 (AG)--V 0.781457 2.401876 73 (AU)--V 0.818195 1.508747 74 (AG)--V 0.831274 1.521406 75 (BU)--V 0.843224 2.356044 76 (BU)--V 0.884042 1.751350 77 (BG)--V 0.971980 2.774862 78 (AG)--V 0.996959 2.002465 79 (BU)--V 0.997155 1.876984 80 (AU)--V 1.029351 2.752591 81 (AG)--V 1.038686 2.268326 82 (AU)--V 1.053286 2.586785 83 (BU)--V 1.075746 2.245784 84 (BG)--V 1.093331 2.665257 85 (BU)--V 1.129504 2.497800 86 (BU)--V 1.181581 2.672586 87 (AG)--V 1.190833 2.609003 88 (AG)--V 1.195301 2.733790 89 (AU)--V 1.207798 2.074302 90 (BU)--V 1.258193 2.755314 91 (AG)--V 1.261942 2.727925 92 (BG)--V 1.276333 2.071551 93 (AG)--V 1.291864 2.853744 94 (BU)--V 1.323251 3.418732 95 (BU)--V 1.402373 2.637957 96 (BG)--V 1.427540 2.260082 97 (AG)--V 1.441305 3.808155 98 (AU)--V 1.472656 2.354996 99 (BU)--V 1.494561 3.353629 100 (BU)--V 1.516025 3.756768 101 (AG)--V 1.546672 3.364805 102 (AG)--V 1.581782 2.959646 103 (BU)--V 1.650116 2.768866 104 (AG)--V 1.655874 2.886028 105 (AU)--V 1.704101 2.591907 106 (BG)--V 1.751652 2.757546 107 (BG)--V 1.842841 2.738261 108 (AG)--V 1.853349 3.069741 109 (AU)--V 1.898289 2.970431 110 (AU)--V 1.940917 2.844243 111 (BG)--V 1.999675 2.920591 112 (BU)--V 2.003029 3.075931 113 (BU)--V 2.085680 3.669909 114 (AG)--V 2.105047 3.947061 115 (BG)--V 2.163026 3.072568 116 (BU)--V 2.193610 3.643362 117 (AU)--V 2.225795 3.100140 118 (AG)--V 2.246326 3.422740 119 (BU)--V 2.292932 3.521473 120 (AG)--V 2.296316 3.470357 121 (AG)--V 2.369576 3.695713 122 (BU)--V 2.465906 3.861740 123 (AG)--V 2.509129 3.998675 124 (AG)--V 2.571913 4.357426 125 (BU)--V 2.585368 3.874546 126 (BU)--V 2.668800 4.411567 127 (AU)--V 2.734301 6.129034 128 (BU)--V 2.740764 4.332547 129 (AG)--V 2.755172 4.233761 130 (BG)--V 2.766650 6.181819 131 (AG)--V 2.811748 4.675883 132 (BU)--V 2.842189 4.353135 133 (AG)--V 3.116412 5.025586 134 (BU)--V 3.135082 5.408055 135 (AU)--V 3.189053 5.005803 136 (BG)--V 3.194465 5.018925 137 (BG)--V 3.283346 5.163742 138 (AU)--V 3.285011 5.148616 139 (BU)--V 3.301818 6.276864 140 (AG)--V 3.334331 6.327703 141 (BU)--V 3.366608 6.050209 142 (AG)--V 3.418684 6.033966 143 (BU)--V 3.455370 5.817126 144 (AG)--V 3.467924 5.898736 145 (AG)--V 3.757170 7.123917 146 (BU)--V 3.766879 6.985158 147 (AG)--V 3.904999 6.423917 148 (BU)--V 3.922553 6.502950 149 (BG)--V 4.914327 11.739972 150 (AU)--V 4.933381 11.780291 151 (AU)--V 4.995163 11.776437 152 (BG)--V 4.999293 11.790336 153 (AG)--V 5.120583 11.903949 154 (BU)--V 5.140918 11.873079 155 (BU)--V 5.367872 11.903934 156 (AG)--V 5.394043 11.917889 157 (AG)--V 5.737898 12.199436 158 (BU)--V 5.796629 12.282096 159 (BU)--V 6.072802 12.277633 160 (AG)--V 6.095693 12.092329 161 (AU)--V 6.708032 10.169793 162 (BG)--V 6.724791 10.178172 163 (BG)--V 6.749152 10.227813 164 (AU)--V 6.823768 10.277786 165 (AG)--V 6.869804 10.391018 166 (AU)--V 6.922300 10.387676 167 (BU)--V 6.934875 10.395524 168 (BG)--V 6.937651 10.395509 169 (AU)--V 6.987271 10.436571 170 (BU)--V 7.008485 10.495806 171 (BG)--V 7.020372 10.463180 172 (AG)--V 7.039929 10.533519 173 (AG)--V 7.134008 10.645922 174 (BU)--V 7.179008 10.671992 175 (AG)--V 7.189793 10.712350 176 (BU)--V 7.190394 10.664115 177 (BU)--V 7.296671 10.773073 178 (AG)--V 7.303584 10.855230 179 (BU)--V 7.332514 10.796299 180 (AG)--V 7.414949 10.854578 181 (AG)--V 24.051927 60.473057 182 (BU)--V 24.058105 60.477266 183 (AG)--V 49.870251 123.703390 184 (BU)--V 49.887815 123.700346 185 (BU)--V 49.918820 123.698081 186 (AG)--V 49.954701 123.691716 Total kinetic energy from orbitals= 3.784642342701D+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: C2H4O4 formic acid dimer C2h Storage needed: 104652 in NPA, 139069 in NBO (********** available) GSVD: LWork= 11276 too small for GESVD, short by 34410 words or 34410 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99966 -10.22057 2 C 1 S Val( 2S) 0.85340 -0.21568 3 C 1 S Ryd( 3S) 0.01073 0.59895 4 C 1 S Ryd( 4S) 0.00015 0.96542 5 C 1 S Ryd( 5S) 0.00005 22.51349 6 C 1 px Val( 2p) 0.70610 -0.03169 7 C 1 px Ryd( 4p) 0.01695 1.06706 8 C 1 px Ryd( 3p) 0.00096 0.57877 9 C 1 px Ryd( 5p) 0.00021 2.12283 10 C 1 py Val( 2p) 0.99674 -0.10276 11 C 1 py Ryd( 4p) 0.00340 1.21541 12 C 1 py Ryd( 3p) 0.00045 0.61003 13 C 1 py Ryd( 5p) 0.00016 2.03116 14 C 1 pz Val( 2p) 0.70357 -0.16027 15 C 1 pz Ryd( 4p) 0.00135 0.77375 16 C 1 pz Ryd( 3p) 0.00016 0.46410 17 C 1 pz Ryd( 5p) 0.00011 2.04913 18 C 1 dxy Ryd( 4d) 0.00149 3.45358 19 C 1 dxy Ryd( 3d) 0.00014 2.71913 20 C 1 dxz Ryd( 4d) 0.00194 2.79724 21 C 1 dxz Ryd( 3d) 0.00011 2.09979 22 C 1 dyz Ryd( 4d) 0.00037 2.60841 23 C 1 dyz Ryd( 3d) 0.00001 1.94020 24 C 1 dx2y2 Ryd( 4d) 0.00251 3.40150 25 C 1 dx2y2 Ryd( 3d) 0.00006 2.82086 26 C 1 dz2 Ryd( 4d) 0.00026 2.85290 27 C 1 dz2 Ryd( 3d) 0.00016 2.30920 28 O 2 S Cor( 1S) 1.99970 -18.91147 29 O 2 S Val( 2S) 1.70767 -0.93119 30 O 2 S Ryd( 3S) 0.00297 1.00340 31 O 2 S Ryd( 4S) 0.00034 1.33849 32 O 2 S Ryd( 5S) 0.00000 49.57132 33 O 2 px Val( 2p) 1.66152 -0.33326 34 O 2 px Ryd( 4p) 0.00198 0.83692 35 O 2 px Ryd( 3p) 0.00013 0.75545 36 O 2 px Ryd( 5p) 0.00010 5.38032 37 O 2 py Val( 2p) 1.73948 -0.31945 38 O 2 py Ryd( 4p) 0.00122 1.05535 39 O 2 py Ryd( 3p) 0.00038 0.83481 40 O 2 py Ryd( 5p) 0.00003 5.19742 41 O 2 pz Val( 2p) 1.52403 -0.30192 42 O 2 pz Ryd( 3p) 0.00073 0.61574 43 O 2 pz Ryd( 4p) 0.00018 0.76164 44 O 2 pz Ryd( 5p) 0.00001 4.87954 45 O 2 dxy Ryd( 3d) 0.00626 1.92997 46 O 2 dxy Ryd( 4d) 0.00003 6.94909 47 O 2 dxz Ryd( 3d) 0.00389 1.49189 48 O 2 dxz Ryd( 4d) 0.00001 6.77644 49 O 2 dyz Ryd( 3d) 0.00136 1.47189 50 O 2 dyz Ryd( 4d) 0.00003 6.73232 51 O 2 dx2y2 Ryd( 3d) 0.00470 1.81910 52 O 2 dx2y2 Ryd( 4d) 0.00010 6.99930 53 O 2 dz2 Ryd( 3d) 0.00200 1.66789 54 O 2 dz2 Ryd( 4d) 0.00001 6.84030 55 O 3 S Cor( 1S) 1.99974 -18.97191 56 O 3 S Val( 2S) 1.66718 -0.95396 57 O 3 S Ryd( 3S) 0.00071 0.97824 58 O 3 S Ryd( 4S) 0.00018 2.21807 59 O 3 S Ryd( 5S) 0.00000 49.61372 60 O 3 px Val( 2p) 1.61165 -0.36727 61 O 3 px Ryd( 3p) 0.00153 0.50229 62 O 3 px Ryd( 4p) 0.00021 1.47218 63 O 3 px Ryd( 5p) 0.00009 4.73811 64 O 3 py Val( 2p) 1.61733 -0.35271 65 O 3 py Ryd( 3p) 0.00177 0.72737 66 O 3 py Ryd( 4p) 0.00033 1.44675 67 O 3 py Ryd( 5p) 0.00002 4.86837 68 O 3 pz Val( 2p) 1.75595 -0.35200 69 O 3 pz Ryd( 3p) 0.00127 0.40819 70 O 3 pz Ryd( 4p) 0.00009 1.27658 71 O 3 pz Ryd( 5p) 0.00001 4.49191 72 O 3 dxy Ryd( 3d) 0.00437 1.67573 73 O 3 dxy Ryd( 4d) 0.00006 6.88829 74 O 3 dxz Ryd( 3d) 0.00399 1.46038 75 O 3 dxz Ryd( 4d) 0.00002 6.75794 76 O 3 dyz Ryd( 3d) 0.00026 1.37059 77 O 3 dyz Ryd( 4d) 0.00001 6.69126 78 O 3 dx2y2 Ryd( 3d) 0.00694 2.05147 79 O 3 dx2y2 Ryd( 4d) 0.00005 7.04606 80 O 3 dz2 Ryd( 3d) 0.00410 1.61966 81 O 3 dz2 Ryd( 4d) 0.00000 6.79043 82 H 4 S Val( 1S) 0.48372 0.07758 83 H 4 S Ryd( 3S) 0.00320 1.73337 84 H 4 S Ryd( 2S) 0.00016 1.69360 85 H 4 px Ryd( 2p) 0.00031 2.08448 86 H 4 py Ryd( 2p) 0.00062 3.02493 87 H 4 pz Ryd( 2p) 0.00045 1.93258 88 H 5 S Val( 1S) 0.87133 -0.05628 89 H 5 S Ryd( 2S) 0.00113 0.73266 90 H 5 S Ryd( 3S) 0.00007 2.03045 91 H 5 px Ryd( 2p) 0.00020 2.02734 92 H 5 py Ryd( 2p) 0.00084 2.80299 93 H 5 pz Ryd( 2p) 0.00007 1.65976 94 C 6 S Cor( 1S) 1.99966 -10.22057 95 C 6 S Val( 2S) 0.85340 -0.21568 96 C 6 S Ryd( 3S) 0.01073 0.59895 97 C 6 S Ryd( 4S) 0.00015 0.96542 98 C 6 S Ryd( 5S) 0.00005 22.51349 99 C 6 px Val( 2p) 0.70610 -0.03169 100 C 6 px Ryd( 4p) 0.01695 1.06706 101 C 6 px Ryd( 3p) 0.00096 0.57877 102 C 6 px Ryd( 5p) 0.00021 2.12283 103 C 6 py Val( 2p) 0.99674 -0.10276 104 C 6 py Ryd( 4p) 0.00340 1.21541 105 C 6 py Ryd( 3p) 0.00045 0.61003 106 C 6 py Ryd( 5p) 0.00016 2.03116 107 C 6 pz Val( 2p) 0.70357 -0.16027 108 C 6 pz Ryd( 4p) 0.00135 0.77375 109 C 6 pz Ryd( 3p) 0.00016 0.46410 110 C 6 pz Ryd( 5p) 0.00011 2.04913 111 C 6 dxy Ryd( 4d) 0.00149 3.45358 112 C 6 dxy Ryd( 3d) 0.00014 2.71913 113 C 6 dxz Ryd( 4d) 0.00194 2.79724 114 C 6 dxz Ryd( 3d) 0.00011 2.09979 115 C 6 dyz Ryd( 4d) 0.00037 2.60841 116 C 6 dyz Ryd( 3d) 0.00001 1.94020 117 C 6 dx2y2 Ryd( 4d) 0.00251 3.40150 118 C 6 dx2y2 Ryd( 3d) 0.00006 2.82086 119 C 6 dz2 Ryd( 4d) 0.00026 2.85290 120 C 6 dz2 Ryd( 3d) 0.00016 2.30920 121 O 7 S Cor( 1S) 1.99970 -18.91147 122 O 7 S Val( 2S) 1.70767 -0.93119 123 O 7 S Ryd( 3S) 0.00297 1.00340 124 O 7 S Ryd( 4S) 0.00034 1.33849 125 O 7 S Ryd( 5S) 0.00000 49.57132 126 O 7 px Val( 2p) 1.66152 -0.33326 127 O 7 px Ryd( 4p) 0.00198 0.83692 128 O 7 px Ryd( 3p) 0.00013 0.75545 129 O 7 px Ryd( 5p) 0.00010 5.38032 130 O 7 py Val( 2p) 1.73948 -0.31945 131 O 7 py Ryd( 4p) 0.00122 1.05535 132 O 7 py Ryd( 3p) 0.00038 0.83481 133 O 7 py Ryd( 5p) 0.00003 5.19742 134 O 7 pz Val( 2p) 1.52403 -0.30192 135 O 7 pz Ryd( 3p) 0.00073 0.61574 136 O 7 pz Ryd( 4p) 0.00018 0.76164 137 O 7 pz Ryd( 5p) 0.00001 4.87954 138 O 7 dxy Ryd( 3d) 0.00626 1.92997 139 O 7 dxy Ryd( 4d) 0.00003 6.94909 140 O 7 dxz Ryd( 3d) 0.00389 1.49189 141 O 7 dxz Ryd( 4d) 0.00001 6.77644 142 O 7 dyz Ryd( 3d) 0.00136 1.47189 143 O 7 dyz Ryd( 4d) 0.00003 6.73232 144 O 7 dx2y2 Ryd( 3d) 0.00470 1.81910 145 O 7 dx2y2 Ryd( 4d) 0.00010 6.99930 146 O 7 dz2 Ryd( 3d) 0.00200 1.66789 147 O 7 dz2 Ryd( 4d) 0.00001 6.84030 148 O 8 S Cor( 1S) 1.99974 -18.97191 149 O 8 S Val( 2S) 1.66718 -0.95396 150 O 8 S Ryd( 3S) 0.00071 0.97824 151 O 8 S Ryd( 4S) 0.00018 2.21807 152 O 8 S Ryd( 5S) 0.00000 49.61372 153 O 8 px Val( 2p) 1.61165 -0.36727 154 O 8 px Ryd( 3p) 0.00153 0.50229 155 O 8 px Ryd( 4p) 0.00021 1.47218 156 O 8 px Ryd( 5p) 0.00009 4.73811 157 O 8 py Val( 2p) 1.61733 -0.35271 158 O 8 py Ryd( 3p) 0.00177 0.72737 159 O 8 py Ryd( 4p) 0.00033 1.44675 160 O 8 py Ryd( 5p) 0.00002 4.86837 161 O 8 pz Val( 2p) 1.75595 -0.35200 162 O 8 pz Ryd( 3p) 0.00127 0.40819 163 O 8 pz Ryd( 4p) 0.00009 1.27658 164 O 8 pz Ryd( 5p) 0.00001 4.49191 165 O 8 dxy Ryd( 3d) 0.00437 1.67573 166 O 8 dxy Ryd( 4d) 0.00006 6.88829 167 O 8 dxz Ryd( 3d) 0.00399 1.46038 168 O 8 dxz Ryd( 4d) 0.00002 6.75794 169 O 8 dyz Ryd( 3d) 0.00026 1.37059 170 O 8 dyz Ryd( 4d) 0.00001 6.69126 171 O 8 dx2y2 Ryd( 3d) 0.00694 2.05147 172 O 8 dx2y2 Ryd( 4d) 0.00005 7.04606 173 O 8 dz2 Ryd( 3d) 0.00410 1.61966 174 O 8 dz2 Ryd( 4d) 0.00000 6.79043 175 H 9 S Val( 1S) 0.48372 0.07758 176 H 9 S Ryd( 3S) 0.00320 1.73337 177 H 9 S Ryd( 2S) 0.00016 1.69360 178 H 9 px Ryd( 2p) 0.00031 2.08448 179 H 9 py Ryd( 2p) 0.00062 3.02493 180 H 9 pz Ryd( 2p) 0.00045 1.93258 181 H 10 S Val( 1S) 0.87133 -0.05628 182 H 10 S Ryd( 2S) 0.00113 0.73266 183 H 10 S Ryd( 3S) 0.00007 2.03045 184 H 10 px Ryd( 2p) 0.00020 2.02734 185 H 10 py Ryd( 2p) 0.00084 2.80299 186 H 10 pz Ryd( 2p) 0.00007 1.65976 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom H 4 Population inversion found on atom C 6 Population inversion found on atom O 7 Population inversion found on atom H 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69881 1.99966 3.25981 0.04172 5.30119 O 2 -0.65884 1.99970 6.63270 0.02644 8.65884 O 3 -0.67786 1.99974 6.65210 0.02602 8.67786 H 4 0.51154 0.00000 0.48372 0.00474 0.48846 H 5 0.12635 0.00000 0.87133 0.00232 0.87365 C 6 0.69881 1.99966 3.25981 0.04172 5.30119 O 7 -0.65884 1.99970 6.63270 0.02644 8.65884 O 8 -0.67786 1.99974 6.65210 0.02602 8.67786 H 9 0.51154 0.00000 0.48372 0.00474 0.48846 H 10 0.12635 0.00000 0.87133 0.00232 0.87365 ======================================================================= * Total * -0.00000 11.99818 35.79934 0.20248 48.00000 Natural Population -------------------------------------------------------- Core 11.99818 ( 99.9848% of 12) Valence 35.79934 ( 99.4426% of 36) Natural Minimal Basis 47.79752 ( 99.5782% of 48) Natural Rydberg Basis 0.20248 ( 0.4218% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 2.41)3S( 0.01)4p( 0.02)4d( 0.01) O 2 [core]2S( 1.71)2p( 4.93)3d( 0.02) O 3 [core]2S( 1.67)2p( 4.98)3d( 0.02) H 4 1S( 0.48) H 5 1S( 0.87) C 6 [core]2S( 0.85)2p( 2.41)3S( 0.01)4p( 0.02)4d( 0.01) O 7 [core]2S( 1.71)2p( 4.93)3d( 0.02) O 8 [core]2S( 1.67)2p( 4.98)3d( 0.02) H 9 1S( 0.48) H 10 1S( 0.87) 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 46.31219 1.68781 6 12 0 6 6 4 0.19 2(2) 1.90 46.08018 1.91982 6 12 0 6 6 4 0.19 3(3) 1.90 45.84817 2.15183 6 12 0 6 6 4 0.17 4(4) 1.90 45.31451 2.68549 6 13 0 5 5 4 1.19 5(5) 1.90 45.84817 2.15183 6 12 0 6 6 4 0.17 6(6) 1.90 45.31451 2.68549 6 13 0 5 5 4 1.19 7(7) 1.90 45.84817 2.15183 6 12 0 6 6 4 0.17 8(8) 1.90 45.31451 2.68549 6 13 0 5 5 4 1.19 9(9) 1.90 45.84817 2.15183 6 12 0 6 6 4 0.17 10(1) 1.80 47.01297 0.98703 6 10 0 8 2 2 0.19 11(2) 1.80 46.78096 1.21904 6 10 0 8 2 2 0.65 12(3) 1.80 47.01297 0.98703 6 10 0 8 2 2 0.19 13(1) 1.70 47.01297 0.98703 6 10 0 8 0 2 0.19 14(2) 1.70 47.01297 0.98703 6 10 0 8 0 2 0.19 15(1) 1.60 44.47845 3.52155 6 10 0 8 2 6 0.91 16(2) 1.60 45.74571 2.25429 6 10 0 8 1 4 0.91 17(3) 1.60 47.01297 0.98703 6 10 0 8 0 2 0.19 18(4) 1.60 45.74571 2.25429 6 10 0 8 1 4 0.91 19(5) 1.60 47.01297 0.98703 6 10 0 8 0 2 0.19 20(1) 1.50 45.25091 2.74909 6 6 0 12 0 4 0.65 21(2) 1.50 45.25091 2.74909 6 6 0 12 0 4 0.65 22(1) 1.80 47.01297 0.98703 6 10 0 8 2 2 0.19 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99817 ( 99.985% of 12) Valence Lewis 35.01480 ( 97.263% of 36) ================== ============================ Total Lewis 47.01297 ( 97.944% of 48) ----------------------------------------------------- Valence non-Lewis 0.90118 ( 1.877% of 48) Rydberg non-Lewis 0.08585 ( 0.179% of 48) ================== ============================ Total non-Lewis 0.98703 ( 2.056% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99890) BD ( 1) C 1 - O 2 ( 26.63%) 0.5161* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9981 0.0384 0.0123 0.0137 0.0000 0.0000 -0.0360 0.0052 -0.0243 -0.0003 0.0000 0.0000 0.0000 0.0000 ( 73.37%) 0.8566* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0055 0.0073 -0.0016 0.0000 0.0000 0.0506 0.0003 0.0262 0.0004 0.0000 0.0000 0.0000 0.0000 2. (1.99852) BD ( 2) C 1 - O 2 ( 34.51%) 0.5874* C 1 s( 35.34%)p 1.83( 64.54%)d 0.00( 0.12%) 0.0001 0.5914 -0.0602 0.0025 -0.0020 -0.6468 0.0645 0.0016 0.0032 -0.4714 0.0257 0.0017 0.0031 0.0000 0.0000 0.0000 0.0000 0.0275 0.0081 0.0000 0.0000 0.0000 0.0000 0.0089 0.0031 -0.0151 -0.0049 ( 65.49%) 0.8093* O 2 s( 38.92%)p 1.56( 60.54%)d 0.01( 0.54%) -0.0001 0.6231 -0.0306 0.0012 -0.0002 0.6454 -0.0168 0.0003 -0.0024 0.4341 -0.0116 -0.0019 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0575 0.0031 0.0000 0.0000 0.0000 0.0000 0.0299 0.0008 -0.0348 -0.0021 3. (1.99830) BD ( 1) C 1 - O 3 ( 32.65%) 0.5714* C 1 s( 30.92%)p 2.23( 68.97%)d 0.00( 0.11%) 0.0000 0.5543 -0.0432 -0.0076 -0.0013 0.7541 -0.0614 -0.0101 -0.0076 -0.3423 0.0010 0.0019 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0212 0.0066 -0.0119 -0.0081 ( 67.35%) 0.8207* O 3 s( 33.52%)p 1.97( 66.03%)d 0.01( 0.45%) -0.0000 0.5789 -0.0100 -0.0061 0.0001 -0.7592 0.0102 0.0033 0.0024 0.2887 -0.0203 0.0008 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0514 0.0025 -0.0361 -0.0004 4. (1.98448) BD ( 1) C 1 - H 5 ( 57.68%) 0.7594* C 1 s( 34.41%)p 1.90( 65.52%)d 0.00( 0.07%) -0.0002 0.5837 0.0587 0.0028 0.0015 -0.0587 0.0023 0.0024 0.0000 0.8067 0.0306 -0.0044 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0249 -0.0042 -0.0015 -0.0061 ( 42.32%) 0.6506* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0063 -0.0003 0.0004 -0.0278 0.0000 5. (1.98589) BD ( 1) O 3 - H 4 ( 78.52%) 0.8861* O 3 s( 26.21%)p 2.80( 73.43%)d 0.01( 0.36%) -0.0001 0.5120 -0.0025 -0.0005 -0.0003 0.0628 -0.0222 0.0069 0.0018 -0.8541 0.0170 0.0086 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0291 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0404 -0.0026 -0.0333 0.0014 ( 21.48%) 0.4635* H 4 s( 99.91%)p 0.00( 0.09%) 0.9993 0.0221 -0.0003 0.0038 0.0296 0.0000 6. (1.99890) BD ( 1) C 6 - O 7 ( 26.63%) 0.5161* C 6 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9981 0.0384 0.0123 0.0137 0.0000 0.0000 0.0360 -0.0052 0.0243 0.0003 0.0000 0.0000 0.0000 0.0000 ( 73.37%) 0.8566* O 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0055 0.0073 -0.0016 0.0000 0.0000 -0.0506 -0.0003 -0.0262 -0.0004 0.0000 0.0000 0.0000 0.0000 7. (1.99852) BD ( 2) C 6 - O 7 ( 34.51%) 0.5874* C 6 s( 35.34%)p 1.83( 64.54%)d 0.00( 0.12%) 0.0001 0.5914 -0.0602 0.0025 -0.0020 0.6468 -0.0645 -0.0016 -0.0032 0.4714 -0.0257 -0.0017 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0275 0.0081 0.0000 0.0000 0.0000 0.0000 0.0089 0.0031 -0.0151 -0.0049 ( 65.49%) 0.8093* O 7 s( 38.92%)p 1.56( 60.54%)d 0.01( 0.54%) -0.0001 0.6231 -0.0306 0.0012 -0.0002 -0.6454 0.0168 -0.0003 0.0024 -0.4341 0.0116 0.0019 0.0010 0.0000 0.0000 0.0000 0.0000 0.0575 0.0031 0.0000 0.0000 0.0000 0.0000 0.0299 0.0008 -0.0348 -0.0021 8. (1.99830) BD ( 1) C 6 - O 8 ( 32.65%) 0.5714* C 6 s( 30.92%)p 2.23( 68.97%)d 0.00( 0.11%) 0.0000 0.5543 -0.0432 -0.0076 -0.0013 -0.7541 0.0614 0.0101 0.0076 0.3423 -0.0010 -0.0019 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0212 0.0066 -0.0119 -0.0081 ( 67.35%) 0.8207* O 8 s( 33.52%)p 1.97( 66.03%)d 0.01( 0.45%) -0.0000 0.5789 -0.0100 -0.0061 0.0001 0.7592 -0.0102 -0.0033 -0.0024 -0.2887 0.0203 -0.0008 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0514 0.0025 -0.0361 -0.0004 9. (1.98448) BD ( 1) C 6 - H 10 ( 57.68%) 0.7594* C 6 s( 34.41%)p 1.90( 65.52%)d 0.00( 0.07%) 0.0002 -0.5837 -0.0587 -0.0028 -0.0015 -0.0587 0.0023 0.0024 0.0000 0.8067 0.0306 -0.0044 0.0009 0.0000 0.0000 0.0000 0.0000 0.0024 0.0010 0.0000 0.0000 0.0000 0.0000 0.0249 0.0042 0.0015 0.0061 ( 42.32%) 0.6506* H 10 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0063 0.0003 0.0004 -0.0278 0.0000 10. (1.98589) BD ( 1) O 8 - H 9 ( 78.52%) 0.8861* O 8 s( 26.21%)p 2.80( 73.43%)d 0.01( 0.36%) -0.0001 0.5120 -0.0025 -0.0005 -0.0003 -0.0628 0.0222 -0.0069 -0.0018 0.8541 -0.0170 -0.0086 0.0008 0.0000 0.0000 0.0000 0.0000 0.0291 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0404 -0.0026 -0.0333 0.0014 ( 21.48%) 0.4635* H 9 s( 99.91%)p 0.00( 0.09%) 0.9993 0.0221 -0.0003 -0.0038 -0.0296 0.0000 11. (1.99965) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (1.99970) CR ( 1) O 2 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 0.0003 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 13. (1.99974) CR ( 1) O 3 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 -0.0000 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 14. (1.99965) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 15. (1.99970) CR ( 1) O 7 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 -0.0003 -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 16. (1.99974) CR ( 1) O 8 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 0.0000 -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. (1.96368) LP ( 1) O 2 s( 58.09%)p 0.72( 41.82%)d 0.00( 0.09%) -0.0001 0.7620 0.0127 -0.0027 0.0001 -0.6276 0.0039 -0.0023 -0.0042 -0.1555 0.0054 0.0066 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0010 0.0114 0.0011 18. (1.84557) LP ( 2) O 2 s( 3.05%)p31.71( 96.75%)d 0.06( 0.20%) 0.0003 0.1735 0.0188 0.0082 -0.0001 0.4292 0.0116 0.0038 -0.0026 -0.8848 -0.0128 0.0083 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0281 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0334 -0.0010 -0.0075 0.0014 19. (1.97142) LP ( 1) O 3 s( 40.17%)p 1.49( 59.67%)d 0.00( 0.16%) -0.0002 0.6337 0.0095 0.0032 0.0001 0.6440 0.0067 0.0037 0.0018 0.4264 0.0097 0.0010 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0004 0.0168 -0.0000 20. (1.76063) LP ( 2) O 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 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 0.9987 0.0158 0.0052 -0.0009 0.0000 0.0000 -0.0476 0.0007 -0.0107 -0.0002 0.0000 0.0000 0.0000 0.0000 21. (1.96368) LP ( 1) O 7 s( 58.09%)p 0.72( 41.82%)d 0.00( 0.09%) -0.0001 0.7620 0.0127 -0.0027 0.0001 0.6276 -0.0039 0.0023 0.0042 0.1555 -0.0054 -0.0066 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0010 0.0114 0.0011 22. (1.84557) LP ( 2) O 7 s( 3.05%)p31.71( 96.75%)d 0.06( 0.20%) 0.0003 0.1735 0.0188 0.0082 -0.0001 -0.4292 -0.0116 -0.0038 0.0026 0.8848 0.0128 -0.0083 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0281 0.0009 0.0000 0.0000 0.0000 0.0000 0.0334 -0.0010 -0.0075 0.0014 23. (1.97142) LP ( 1) O 8 s( 40.17%)p 1.49( 59.67%)d 0.00( 0.16%) -0.0002 0.6337 0.0095 0.0032 0.0001 -0.6440 -0.0067 -0.0037 -0.0018 -0.4264 -0.0097 -0.0010 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0004 0.0168 -0.0000 24. (1.76063) LP ( 2) O 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 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 0.9987 0.0158 0.0052 -0.0009 0.0000 0.0000 0.0476 -0.0007 0.0107 0.0002 0.0000 0.0000 0.0000 0.0000 25. (0.01481) RY*( 1) C 1 s( 2.16%)p44.48( 95.91%)d 0.90( 1.93%) 0.0000 0.0172 0.1280 -0.0698 0.0014 -0.0929 -0.9424 0.0096 0.0623 -0.0147 -0.2399 0.0233 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.1205 0.0152 -0.0000 -0.0000 -0.0000 -0.0000 0.0590 0.0055 -0.0167 0.0282 26. (0.00723) RY*( 2) C 1 s( 61.36%)p 0.25( 15.34%)d 0.38( 23.29%) -0.0000 0.0276 0.7826 -0.0068 -0.0192 0.0149 0.1117 0.2187 -0.0447 -0.0822 -0.1961 0.2047 0.0615 0.0000 0.0000 0.0000 0.0000 0.1423 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.4526 -0.0340 0.0584 -0.0341 27. (0.00275) RY*( 3) C 1 s( 0.00%)p 1.00( 3.17%)d30.50( 96.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 0.1481 0.0754 -0.0563 0.0000 0.0000 0.9586 -0.2139 0.0546 0.0254 0.0000 0.0000 0.0000 0.0000 28. (0.00194) RY*( 4) C 1 s( 3.75%)p14.61( 54.78%)d11.05( 41.47%) -0.0000 -0.0105 0.1564 -0.0875 0.0728 -0.0108 -0.0588 -0.5031 0.1409 -0.0361 0.5096 -0.0727 0.0708 -0.0000 -0.0000 -0.0000 -0.0000 -0.4950 0.0722 -0.0000 -0.0000 -0.0000 -0.0000 -0.4039 0.0101 0.0248 0.0234 29. (0.00107) RY*( 5) C 1 s( 17.98%)p 2.00( 35.89%)d 2.57( 46.13%) 0.0000 0.0178 0.3956 -0.0599 -0.1393 -0.0073 0.2300 -0.3294 0.0682 -0.0119 -0.3669 -0.1610 0.1791 0.0000 0.0000 0.0000 0.0000 -0.3448 0.0703 0.0000 0.0000 0.0000 0.0000 0.5710 0.0792 -0.0510 -0.0507 30. (0.00020) RY*( 6) C 1 s( 5.19%)p13.26( 68.77%)d 5.02( 26.05%) 0.0000 0.0203 -0.1177 0.0171 0.1932 0.0036 0.1160 -0.1490 0.0929 0.0046 -0.5189 -0.3487 -0.5025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0936 0.1182 -0.0000 -0.0000 -0.0000 -0.0000 -0.3361 0.0650 0.0119 0.3470 31. (0.00007) RY*( 7) C 1 s( 28.22%)p 1.89( 53.33%)d 0.65( 18.46%) 32. (0.00004) RY*( 8) C 1 s( 4.54%)p12.69( 57.67%)d 8.32( 37.79%) 33. (0.00002) RY*( 9) C 1 s( 12.69%)p 5.66( 71.83%)d 1.22( 15.48%) 34. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.29%) 35. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 36. (0.00001) RY*(12) C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 37. (0.00000) RY*(13) C 1 s( 70.57%)p 0.33( 23.34%)d 0.09( 6.10%) 38. (0.00000) RY*(14) C 1 s( 0.22%)p22.70( 4.97%)d99.99( 94.81%) 39. (0.00000) RY*(15) C 1 s( 83.04%)p 0.03( 2.55%)d 0.17( 14.41%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 41. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 42. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(19) C 1 s( 0.50%)p99.99( 83.00%)d32.84( 16.50%) 44. (0.00000) RY*(20) C 1 s( 1.01%)p 5.50( 5.54%)d92.78( 93.46%) 45. (0.00000) RY*(21) C 1 s( 1.33%)p 2.31( 3.08%)d71.71( 95.59%) 46. (0.00000) RY*(22) C 1 s( 6.77%)p 3.69( 24.98%)d10.08( 68.25%) 47. (0.00257) RY*( 1) O 2 s( 21.34%)p 3.33( 71.13%)d 0.35( 7.52%) 0.0000 0.0029 0.4606 -0.0350 -0.0066 -0.0025 0.6958 0.0032 -0.0427 0.0348 -0.4664 0.0773 -0.0253 0.0000 0.0000 0.0000 0.0000 -0.0376 0.0359 0.0000 0.0000 0.0000 0.0000 0.1936 -0.1802 -0.0467 0.0191 48. (0.00081) RY*( 2) O 2 s( 0.00%)p 1.00( 95.19%)d 0.05( 4.81%) 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 0.0029 0.9627 0.1429 0.0679 0.0000 0.0000 -0.0456 -0.0994 0.1484 -0.1189 0.0000 0.0000 0.0000 0.0000 49. (0.00050) RY*( 3) O 2 s( 60.93%)p 0.48( 29.00%)d 0.17( 10.07%) 0.0000 0.0139 0.5991 -0.5002 -0.0043 0.0312 -0.2004 -0.3169 0.0585 0.0241 0.2881 -0.2471 0.0197 0.0000 0.0000 0.0000 0.0000 -0.3007 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0042 0.0233 0.0946 0.0076 50. (0.00031) RY*( 4) O 2 s( 10.18%)p 4.47( 45.53%)d 4.35( 44.28%) -0.0000 -0.0081 0.2337 0.2163 -0.0194 0.0028 0.0045 -0.0937 -0.2704 -0.0274 -0.0781 -0.5584 -0.2340 0.0000 0.0000 0.0000 0.0000 0.5511 -0.1106 0.0000 0.0000 0.0000 0.0000 -0.3268 0.1138 0.0721 -0.0440 51. (0.00026) RY*( 5) O 2 s( 0.00%)p 1.00( 33.27%)d 2.01( 66.73%) 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 -0.0152 -0.0751 -0.5686 -0.0598 0.0000 0.0000 -0.0194 -0.1126 0.7605 -0.2755 0.0000 0.0000 0.0000 0.0000 52. (0.00021) RY*( 6) O 2 s( 8.18%)p 7.66( 62.66%)d 3.57( 29.17%) 0.0000 -0.0099 0.2011 0.2023 0.0165 -0.0390 -0.6037 -0.1290 -0.0154 0.0005 -0.4916 0.0321 0.0310 0.0000 0.0000 0.0000 0.0000 0.1091 0.0307 0.0000 0.0000 0.0000 0.0000 0.5267 -0.0298 0.0230 0.0005 53. (0.00013) RY*( 7) O 2 s( 45.08%)p 0.37( 16.55%)d 0.85( 38.38%) 0.0000 0.0169 0.3233 0.5877 0.0248 0.0322 0.0138 0.2763 -0.0577 0.0375 0.2455 0.1175 -0.0954 0.0000 0.0000 0.0000 0.0000 -0.3320 -0.0761 0.0000 0.0000 0.0000 0.0000 0.0239 0.1748 0.4859 0.0218 54. (0.00006) RY*( 8) O 2 s( 6.92%)p 7.31( 50.59%)d 6.14( 42.49%) 55. (0.00002) RY*( 9) O 2 s( 8.50%)p 5.32( 45.26%)d 5.44( 46.25%) 56. (0.00003) RY*(10) O 2 s( 3.98%)p18.22( 72.49%)d 5.92( 23.54%) 57. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 67.22%)d 0.49( 32.78%) 58. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 59. (0.00000) RY*(13) O 2 s( 8.34%)p 9.16( 76.45%)d 1.82( 15.21%) 60. (0.00000) RY*(14) O 2 s( 0.26%)p 7.24( 1.92%)d99.99( 97.82%) 61. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 62. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.13%)d87.16( 98.87%) 63. (0.00000) RY*(17) O 2 s( 3.60%)p24.95( 89.84%)d 1.82( 6.56%) 64. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 3.22%)d30.08( 96.78%) 65. (0.00000) RY*(19) O 2 s( 99.76%)p 0.00( 0.17%)d 0.00( 0.07%) 66. (0.00000) RY*(20) O 2 s( 1.51%)p 6.46( 9.78%)d58.62( 88.71%) 67. (0.00001) RY*(21) O 2 s( 21.11%)p 1.30( 27.47%)d 2.44( 51.42%) 68. (0.00000) RY*(22) O 2 s( 0.24%)p 8.66( 2.06%)d99.99( 97.70%) 69. (0.00105) RY*( 1) O 3 s( 0.62%)p99.99( 91.76%)d12.34( 7.62%) -0.0000 0.0057 0.0503 0.0600 0.0037 -0.0152 0.6852 -0.1914 -0.0252 -0.0154 0.5989 -0.2153 0.0727 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1496 0.0000 0.0000 0.0000 0.0000 0.0235 0.1789 0.1457 -0.0020 70. (0.00090) RY*( 2) O 3 s( 0.00%)p 1.00( 93.67%)d 0.07( 6.33%) 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 -0.0106 0.9550 -0.1507 0.0424 0.0000 0.0000 0.0452 0.1549 0.1573 -0.1118 0.0000 0.0000 0.0000 0.0000 71. (0.00083) RY*( 3) O 3 s( 43.03%)p 0.57( 24.33%)d 0.76( 32.64%) -0.0000 0.0047 0.5589 -0.3434 -0.0022 -0.0185 -0.0480 -0.0735 -0.2463 0.0394 0.2247 0.3467 -0.0479 0.0000 0.0000 0.0000 0.0000 0.4914 -0.1645 0.0000 0.0000 0.0000 0.0000 -0.2176 -0.0162 -0.1015 0.0033 72. (0.00024) RY*( 4) O 3 s( 28.58%)p 1.89( 54.13%)d 0.61( 17.29%) -0.0000 -0.0056 0.5312 0.0577 -0.0156 -0.0127 0.3455 0.3998 -0.0607 -0.0144 -0.4065 -0.2993 -0.0561 -0.0000 -0.0000 -0.0000 -0.0000 -0.2509 0.0315 -0.0000 -0.0000 -0.0000 -0.0000 -0.3253 -0.0106 -0.0427 -0.0352 73. (0.00017) RY*( 5) O 3 s( 1.55%)p39.14( 60.58%)d24.47( 37.88%) -0.0000 0.0012 0.0280 0.1208 0.0096 -0.0482 -0.5267 -0.0069 0.0756 0.0357 0.3855 -0.4128 0.0067 -0.0000 -0.0000 -0.0000 -0.0000 -0.0468 0.1146 -0.0000 -0.0000 -0.0000 -0.0000 -0.5879 0.0658 0.1161 -0.0035 74. (0.00008) RY*( 6) O 3 s( 0.00%)p 1.00( 44.11%)d 1.27( 55.89%) 75. (0.00004) RY*( 7) O 3 s( 23.82%)p 2.70( 64.31%)d 0.50( 11.87%) 76. (0.00004) RY*( 8) O 3 s( 3.19%)p 6.37( 20.33%)d23.94( 76.47%) 77. (0.00002) RY*( 9) O 3 s( 38.09%)p 1.26( 48.03%)d 0.36( 13.88%) 78. (0.00000) RY*(10) O 3 s( 12.99%)p 6.30( 81.79%)d 0.40( 5.22%) 79. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 60.98%)d 0.64( 39.02%) 80. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 96.00%)d 0.04( 4.00%) 81. (0.00001) RY*(13) O 3 s( 14.53%)p 2.15( 31.17%)d 3.74( 54.29%) 82. (0.00000) RY*(14) O 3 s( 1.29%)p 3.24( 4.17%)d73.44( 94.54%) 83. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 84. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 2.45%)d39.74( 97.55%) 85. (0.00000) RY*(17) O 3 s( 2.06%)p46.49( 95.76%)d 1.06( 2.18%) 86. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 2.38%)d41.08( 97.62%) 87. (0.00001) RY*(19) O 3 s( 29.92%)p 0.67( 19.96%)d 1.68( 50.12%) 88. (0.00000) RY*(20) O 3 s( 0.58%)p 7.32( 4.22%)d99.99( 95.20%) 89. (0.00000) RY*(21) O 3 s( 99.83%)p 0.00( 0.12%)d 0.00( 0.05%) 90. (0.00000) RY*(22) O 3 s( 0.03%)p 8.28( 0.22%)d99.99( 99.76%) 91. (0.00370) RY*( 1) H 4 s( 92.47%)p 0.08( 7.53%) -0.0283 0.9612 -0.0053 -0.1079 0.2523 0.0000 92. (0.00045) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 93. (0.00041) RY*( 3) H 4 s( 4.97%)p19.14( 95.03%) -0.0202 -0.0924 0.2018 0.7169 0.6606 0.0000 94. (0.00022) RY*( 4) H 4 s( 53.64%)p 0.86( 46.36%) 0.0116 0.1963 0.7055 0.3597 -0.5781 0.0000 95. (0.00007) RY*( 5) H 4 s( 49.01%)p 1.04( 50.99%) 96. (0.00128) RY*( 1) H 5 s( 90.83%)p 0.10( 9.17%) -0.0013 0.9530 -0.0054 -0.2554 0.1626 0.0000 97. (0.00015) RY*( 2) H 5 s( 18.84%)p 4.31( 81.16%) -0.0114 -0.1281 0.4145 -0.7769 -0.4561 -0.0000 98. (0.00009) RY*( 3) H 5 s( 51.40%)p 0.95( 48.60%) 99. (0.00007) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 100. (0.00001) RY*( 5) H 5 s( 39.01%)p 1.56( 60.99%) 101. (0.01481) RY*( 1) C 6 s( 2.16%)p44.48( 95.91%)d 0.90( 1.93%) 0.0000 0.0172 0.1280 -0.0698 0.0014 0.0929 0.9424 -0.0096 -0.0623 0.0147 0.2399 -0.0233 0.0030 0.0000 0.0000 0.0000 0.0000 -0.1205 0.0152 0.0000 0.0000 0.0000 0.0000 0.0590 0.0055 -0.0167 0.0282 102. (0.00723) RY*( 2) C 6 s( 61.36%)p 0.25( 15.34%)d 0.38( 23.29%) -0.0000 0.0276 0.7826 -0.0068 -0.0192 -0.0149 -0.1117 -0.2187 0.0447 0.0822 0.1961 -0.2047 -0.0615 0.0000 0.0000 0.0000 0.0000 0.1423 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.4526 -0.0340 0.0584 -0.0341 103. (0.00275) RY*( 3) C 6 s( 0.00%)p 1.00( 3.17%)d30.50( 96.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.1481 -0.0754 0.0563 0.0000 0.0000 0.9586 -0.2139 0.0546 0.0254 0.0000 0.0000 0.0000 0.0000 104. (0.00194) RY*( 4) C 6 s( 3.75%)p14.61( 54.78%)d11.05( 41.47%) -0.0000 -0.0105 0.1564 -0.0875 0.0728 0.0108 0.0588 0.5031 -0.1409 0.0361 -0.5096 0.0727 -0.0708 0.0000 0.0000 0.0000 0.0000 -0.4950 0.0722 0.0000 0.0000 0.0000 0.0000 -0.4039 0.0101 0.0248 0.0234 105. (0.00107) RY*( 5) C 6 s( 17.98%)p 2.00( 35.89%)d 2.57( 46.13%) 0.0000 0.0178 0.3956 -0.0599 -0.1393 0.0073 -0.2300 0.3294 -0.0682 0.0119 0.3669 0.1610 -0.1791 0.0000 0.0000 0.0000 0.0000 -0.3448 0.0703 0.0000 0.0000 0.0000 0.0000 0.5710 0.0792 -0.0510 -0.0507 106. (0.00020) RY*( 6) C 6 s( 5.19%)p13.26( 68.77%)d 5.02( 26.05%) 0.0000 0.0203 -0.1177 0.0171 0.1932 -0.0036 -0.1160 0.1490 -0.0929 -0.0046 0.5189 0.3487 0.5025 0.0000 0.0000 0.0000 0.0000 -0.0936 0.1182 0.0000 0.0000 0.0000 0.0000 -0.3361 0.0650 0.0119 0.3470 107. (0.00007) RY*( 7) C 6 s( 28.22%)p 1.89( 53.33%)d 0.65( 18.46%) 108. (0.00004) RY*( 8) C 6 s( 4.54%)p12.69( 57.67%)d 8.32( 37.79%) 109. (0.00002) RY*( 9) C 6 s( 12.69%)p 5.66( 71.83%)d 1.22( 15.48%) 110. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.29%) 111. (0.00001) RY*(11) C 6 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 112. (0.00001) RY*(12) C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 113. (0.00000) RY*(13) C 6 s( 70.57%)p 0.33( 23.34%)d 0.09( 6.10%) 114. (0.00000) RY*(14) C 6 s( 0.22%)p22.70( 4.97%)d99.99( 94.81%) 115. (0.00000) RY*(15) C 6 s( 83.04%)p 0.03( 2.55%)d 0.17( 14.41%) 116. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 117. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 118. (0.00000) RY*(18) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 119. (0.00000) RY*(19) C 6 s( 0.50%)p99.99( 83.00%)d32.84( 16.50%) 120. (0.00000) RY*(20) C 6 s( 1.01%)p 5.50( 5.54%)d92.78( 93.46%) 121. (0.00000) RY*(21) C 6 s( 1.33%)p 2.31( 3.08%)d71.71( 95.59%) 122. (0.00000) RY*(22) C 6 s( 6.77%)p 3.69( 24.98%)d10.08( 68.25%) 123. (0.00257) RY*( 1) O 7 s( 21.34%)p 3.33( 71.13%)d 0.35( 7.52%) 0.0000 0.0029 0.4606 -0.0350 -0.0066 0.0025 -0.6958 -0.0032 0.0427 -0.0348 0.4664 -0.0773 0.0253 -0.0000 -0.0000 -0.0000 -0.0000 -0.0376 0.0359 -0.0000 -0.0000 -0.0000 -0.0000 0.1936 -0.1802 -0.0467 0.0191 124. (0.00081) RY*( 2) O 7 s( 0.00%)p 1.00( 95.19%)d 0.05( 4.81%) 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 0.0029 0.9627 0.1429 0.0679 0.0000 0.0000 0.0456 0.0994 -0.1484 0.1189 0.0000 0.0000 0.0000 0.0000 125. (0.00050) RY*( 3) O 7 s( 60.93%)p 0.48( 29.00%)d 0.17( 10.07%) 0.0000 0.0139 0.5991 -0.5002 -0.0043 -0.0312 0.2004 0.3169 -0.0585 -0.0241 -0.2881 0.2471 -0.0197 0.0000 0.0000 0.0000 0.0000 -0.3007 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0042 0.0233 0.0946 0.0076 126. (0.00031) RY*( 4) O 7 s( 10.18%)p 4.47( 45.53%)d 4.35( 44.28%) -0.0000 -0.0081 0.2337 0.2163 -0.0194 -0.0028 -0.0045 0.0937 0.2704 0.0274 0.0781 0.5584 0.2340 0.0000 0.0000 0.0000 0.0000 0.5511 -0.1106 0.0000 0.0000 0.0000 0.0000 -0.3268 0.1138 0.0721 -0.0440 127. (0.00026) RY*( 5) O 7 s( 0.00%)p 1.00( 33.27%)d 2.01( 66.73%) 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 0.0152 0.0751 0.5686 0.0598 0.0000 0.0000 -0.0194 -0.1126 0.7605 -0.2755 0.0000 0.0000 0.0000 0.0000 128. (0.00021) RY*( 6) O 7 s( 8.18%)p 7.66( 62.66%)d 3.57( 29.17%) -0.0000 -0.0099 0.2011 0.2023 0.0165 0.0390 0.6037 0.1290 0.0154 -0.0005 0.4916 -0.0321 -0.0310 0.0000 0.0000 0.0000 0.0000 0.1091 0.0307 0.0000 0.0000 0.0000 0.0000 0.5267 -0.0298 0.0230 0.0005 129. (0.00013) RY*( 7) O 7 s( 45.08%)p 0.37( 16.55%)d 0.85( 38.38%) 0.0000 0.0169 0.3233 0.5877 0.0248 -0.0322 -0.0138 -0.2763 0.0577 -0.0375 -0.2455 -0.1175 0.0954 0.0000 0.0000 0.0000 0.0000 -0.3320 -0.0761 0.0000 0.0000 0.0000 0.0000 0.0239 0.1748 0.4859 0.0218 130. (0.00006) RY*( 8) O 7 s( 6.92%)p 7.31( 50.59%)d 6.14( 42.49%) 131. (0.00002) RY*( 9) O 7 s( 8.50%)p 5.32( 45.26%)d 5.44( 46.25%) 132. (0.00003) RY*(10) O 7 s( 3.98%)p18.22( 72.49%)d 5.92( 23.54%) 133. (0.00000) RY*(11) O 7 s( 0.00%)p 1.00( 67.22%)d 0.49( 32.78%) 134. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 135. (0.00000) RY*(13) O 7 s( 8.34%)p 9.16( 76.45%)d 1.82( 15.21%) 136. (0.00000) RY*(14) O 7 s( 0.26%)p 7.24( 1.92%)d99.99( 97.82%) 137. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 138. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 1.13%)d87.16( 98.87%) 139. (0.00000) RY*(17) O 7 s( 3.60%)p24.95( 89.84%)d 1.82( 6.56%) 140. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 3.22%)d30.08( 96.78%) 141. (0.00000) RY*(19) O 7 s( 99.76%)p 0.00( 0.17%)d 0.00( 0.07%) 142. (0.00000) RY*(20) O 7 s( 1.51%)p 6.46( 9.78%)d58.62( 88.71%) 143. (0.00001) RY*(21) O 7 s( 21.11%)p 1.30( 27.47%)d 2.44( 51.42%) 144. (0.00000) RY*(22) O 7 s( 0.24%)p 8.66( 2.06%)d99.99( 97.70%) 145. (0.00105) RY*( 1) O 8 s( 0.62%)p99.99( 91.76%)d12.34( 7.62%) -0.0000 0.0057 0.0503 0.0600 0.0037 0.0152 -0.6852 0.1914 0.0252 0.0154 -0.5989 0.2153 -0.0727 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 0.1496 -0.0000 -0.0000 -0.0000 -0.0000 0.0235 0.1789 0.1457 -0.0020 146. (0.00090) RY*( 2) O 8 s( 0.00%)p 1.00( 93.67%)d 0.07( 6.33%) 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 -0.0106 0.9550 -0.1507 0.0424 0.0000 0.0000 -0.0452 -0.1549 -0.1573 0.1118 0.0000 0.0000 0.0000 0.0000 147. (0.00083) RY*( 3) O 8 s( 43.03%)p 0.57( 24.33%)d 0.76( 32.64%) -0.0000 0.0047 0.5589 -0.3434 -0.0022 0.0185 0.0480 0.0735 0.2463 -0.0394 -0.2247 -0.3467 0.0479 0.0000 0.0000 0.0000 0.0000 0.4914 -0.1645 0.0000 0.0000 0.0000 0.0000 -0.2176 -0.0162 -0.1015 0.0033 148. (0.00024) RY*( 4) O 8 s( 28.58%)p 1.89( 54.13%)d 0.61( 17.29%) -0.0000 -0.0056 0.5312 0.0577 -0.0156 0.0127 -0.3455 -0.3998 0.0607 0.0144 0.4065 0.2993 0.0561 0.0000 0.0000 0.0000 0.0000 -0.2509 0.0315 0.0000 0.0000 0.0000 0.0000 -0.3253 -0.0106 -0.0427 -0.0352 149. (0.00017) RY*( 5) O 8 s( 1.55%)p39.14( 60.58%)d24.47( 37.88%) -0.0000 0.0012 0.0280 0.1208 0.0096 0.0482 0.5267 0.0069 -0.0756 -0.0357 -0.3855 0.4128 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0468 0.1146 0.0000 0.0000 0.0000 0.0000 -0.5879 0.0658 0.1161 -0.0035 150. (0.00008) RY*( 6) O 8 s( 0.00%)p 1.00( 44.11%)d 1.27( 55.89%) 151. (0.00004) RY*( 7) O 8 s( 23.82%)p 2.70( 64.31%)d 0.50( 11.87%) 152. (0.00004) RY*( 8) O 8 s( 3.19%)p 6.37( 20.33%)d23.94( 76.47%) 153. (0.00002) RY*( 9) O 8 s( 38.09%)p 1.26( 48.03%)d 0.36( 13.88%) 154. (0.00000) RY*(10) O 8 s( 12.99%)p 6.30( 81.79%)d 0.40( 5.22%) 155. (0.00000) RY*(11) O 8 s( 0.00%)p 1.00( 60.98%)d 0.64( 39.02%) 156. (0.00000) RY*(12) O 8 s( 0.00%)p 1.00( 96.00%)d 0.04( 4.00%) 157. (0.00001) RY*(13) O 8 s( 14.53%)p 2.15( 31.17%)d 3.74( 54.29%) 158. (0.00000) RY*(14) O 8 s( 1.29%)p 3.24( 4.17%)d73.44( 94.54%) 159. (0.00000) RY*(15) O 8 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 160. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 2.45%)d39.74( 97.55%) 161. (0.00000) RY*(17) O 8 s( 2.06%)p46.49( 95.76%)d 1.06( 2.18%) 162. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 2.38%)d41.08( 97.62%) 163. (0.00001) RY*(19) O 8 s( 29.92%)p 0.67( 19.96%)d 1.68( 50.12%) 164. (0.00000) RY*(20) O 8 s( 0.58%)p 7.32( 4.22%)d99.99( 95.20%) 165. (0.00000) RY*(21) O 8 s( 99.83%)p 0.00( 0.12%)d 0.00( 0.05%) 166. (0.00000) RY*(22) O 8 s( 0.03%)p 8.28( 0.22%)d99.99( 99.76%) 167. (0.00370) RY*( 1) H 9 s( 92.47%)p 0.08( 7.53%) -0.0283 0.9612 -0.0053 0.1079 -0.2523 0.0000 168. (0.00045) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 169. (0.00041) RY*( 3) H 9 s( 4.97%)p19.14( 95.03%) -0.0202 -0.0924 0.2018 -0.7169 -0.6606 -0.0000 170. (0.00022) RY*( 4) H 9 s( 53.64%)p 0.86( 46.36%) 0.0116 0.1963 0.7055 -0.3597 0.5781 0.0000 171. (0.00007) RY*( 5) H 9 s( 49.01%)p 1.04( 50.99%) 172. (0.00128) RY*( 1) H 10 s( 90.83%)p 0.10( 9.17%) -0.0013 0.9530 -0.0054 0.2554 -0.1626 0.0000 173. (0.00015) RY*( 2) H 10 s( 18.84%)p 4.31( 81.16%) -0.0114 -0.1281 0.4145 0.7769 0.4561 0.0000 174. (0.00009) RY*( 3) H 10 s( 51.40%)p 0.95( 48.60%) 175. (0.00007) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 176. (0.00001) RY*( 5) H 10 s( 39.01%)p 1.56( 60.99%) 177. (0.23511) BD*( 1) C 1 - O 2 ( 73.37%) 0.8566* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9981 0.0384 0.0123 0.0137 0.0000 0.0000 -0.0360 0.0052 -0.0243 -0.0003 0.0000 0.0000 0.0000 0.0000 ( 26.63%) -0.5161* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0055 0.0073 -0.0016 0.0000 0.0000 0.0506 0.0003 0.0262 0.0004 0.0000 0.0000 0.0000 0.0000 178. (0.02010) BD*( 2) C 1 - O 2 ( 65.49%) 0.8093* C 1 s( 35.34%)p 1.83( 64.54%)d 0.00( 0.12%) 0.0001 0.5914 -0.0602 0.0025 -0.0020 -0.6468 0.0645 0.0016 0.0032 -0.4714 0.0257 0.0017 0.0031 0.0000 0.0000 0.0000 0.0000 0.0275 0.0081 0.0000 0.0000 0.0000 0.0000 0.0089 0.0031 -0.0151 -0.0049 ( 34.51%) -0.5874* O 2 s( 38.92%)p 1.56( 60.54%)d 0.01( 0.54%) -0.0001 0.6231 -0.0306 0.0012 -0.0002 0.6454 -0.0168 0.0003 -0.0024 0.4341 -0.0116 -0.0019 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0575 0.0031 0.0000 0.0000 0.0000 0.0000 0.0299 0.0008 -0.0348 -0.0021 179. (0.06707) BD*( 1) C 1 - O 3 ( 67.35%) 0.8207* C 1 s( 30.92%)p 2.23( 68.97%)d 0.00( 0.11%) 0.0000 0.5543 -0.0432 -0.0076 -0.0013 0.7541 -0.0614 -0.0101 -0.0076 -0.3423 0.0010 0.0019 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0212 0.0066 -0.0119 -0.0081 ( 32.65%) -0.5714* O 3 s( 33.52%)p 1.97( 66.03%)d 0.01( 0.45%) -0.0000 0.5789 -0.0100 -0.0061 0.0001 -0.7592 0.0102 0.0033 0.0024 0.2887 -0.0203 0.0008 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0514 0.0025 -0.0361 -0.0004 180. (0.05574) BD*( 1) C 1 - H 5 ( 42.32%) 0.6506* C 1 s( 34.41%)p 1.90( 65.52%)d 0.00( 0.07%) 0.0002 -0.5837 -0.0587 -0.0028 -0.0015 0.0587 -0.0023 -0.0024 -0.0000 -0.8067 -0.0306 0.0044 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0024 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0249 0.0042 0.0015 0.0061 ( 57.68%) -0.7594* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0063 0.0003 -0.0004 0.0278 -0.0000 181. (0.07256) BD*( 1) O 3 - H 4 ( 21.48%) 0.4635* O 3 s( 26.21%)p 2.80( 73.43%)d 0.01( 0.36%) 0.0001 -0.5120 0.0025 0.0005 0.0003 -0.0628 0.0222 -0.0069 -0.0018 0.8541 -0.0170 -0.0086 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0291 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0404 0.0026 0.0333 -0.0014 ( 78.52%) -0.8861* H 4 s( 99.91%)p 0.00( 0.09%) -0.9993 -0.0221 0.0003 -0.0038 -0.0296 -0.0000 182. (0.23511) BD*( 1) C 6 - O 7 ( 73.37%) 0.8566* C 6 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9981 0.0384 0.0123 0.0137 0.0000 0.0000 0.0360 -0.0052 0.0243 0.0003 0.0000 0.0000 0.0000 0.0000 ( 26.63%) -0.5161* O 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0055 0.0073 -0.0016 0.0000 0.0000 -0.0506 -0.0003 -0.0262 -0.0004 0.0000 0.0000 0.0000 0.0000 183. (0.02010) BD*( 2) C 6 - O 7 ( 65.49%) 0.8093* C 6 s( 35.34%)p 1.83( 64.54%)d 0.00( 0.12%) 0.0001 0.5914 -0.0602 0.0025 -0.0020 0.6468 -0.0645 -0.0016 -0.0032 0.4714 -0.0257 -0.0017 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0275 0.0081 0.0000 0.0000 0.0000 0.0000 0.0089 0.0031 -0.0151 -0.0049 ( 34.51%) -0.5874* O 7 s( 38.92%)p 1.56( 60.54%)d 0.01( 0.54%) -0.0001 0.6231 -0.0306 0.0012 -0.0002 -0.6454 0.0168 -0.0003 0.0024 -0.4341 0.0116 0.0019 0.0010 0.0000 0.0000 0.0000 0.0000 0.0575 0.0031 0.0000 0.0000 0.0000 0.0000 0.0299 0.0008 -0.0348 -0.0021 184. (0.06707) BD*( 1) C 6 - O 8 ( 67.35%) 0.8207* C 6 s( 30.92%)p 2.23( 68.97%)d 0.00( 0.11%) 0.0000 0.5543 -0.0432 -0.0076 -0.0013 -0.7541 0.0614 0.0101 0.0076 0.3423 -0.0010 -0.0019 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0212 0.0066 -0.0119 -0.0081 ( 32.65%) -0.5714* O 8 s( 33.52%)p 1.97( 66.03%)d 0.01( 0.45%) -0.0000 0.5789 -0.0100 -0.0061 0.0001 0.7592 -0.0102 -0.0033 -0.0024 -0.2887 0.0203 -0.0008 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0514 0.0025 -0.0361 -0.0004 185. (0.05574) BD*( 1) C 6 - H 10 ( 42.32%) 0.6506* C 6 s( 34.41%)p 1.90( 65.52%)d 0.00( 0.07%) -0.0002 0.5837 0.0587 0.0028 0.0015 0.0587 -0.0023 -0.0024 -0.0000 -0.8067 -0.0306 0.0044 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0024 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0249 -0.0042 -0.0015 -0.0061 ( 57.68%) -0.7594* H 10 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0063 -0.0003 -0.0004 0.0278 -0.0000 186. (0.07256) BD*( 1) O 8 - H 9 ( 21.48%) 0.4635* O 8 s( 26.21%)p 2.80( 73.43%)d 0.01( 0.36%) 0.0001 -0.5120 0.0025 0.0005 0.0003 0.0628 -0.0222 0.0069 0.0018 -0.8541 0.0170 0.0086 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0291 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0404 0.0026 0.0333 -0.0014 ( 78.52%) -0.8861* H 9 s( 99.91%)p 0.00( 0.09%) -0.9993 -0.0221 0.0003 0.0038 0.0296 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 213.8 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) C 1 - O 2 90.0 213.8 90.0 217.4 3.6 -- -- -- 3. BD ( 1) C 1 - O 3 90.0 340.1 90.0 333.4 6.7 -- -- -- 4. BD ( 1) C 1 - H 5 90.0 92.0 90.0 93.7 1.7 -- -- -- 5. BD ( 1) O 3 - H 4 90.0 270.8 90.0 273.4 2.6 -- -- -- 6. BD ( 1) C 6 - O 7 90.0 33.8 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 2) C 6 - O 7 90.0 33.8 90.0 37.4 3.6 -- -- -- 8. BD ( 1) C 6 - O 8 90.0 160.1 90.0 153.4 6.7 -- -- -- 9. BD ( 1) C 6 - H 10 90.0 272.0 90.0 273.7 1.7 -- -- -- 10. BD ( 1) O 8 - H 9 90.0 90.8 90.0 93.4 2.6 -- -- -- 17. LP ( 1) O 2 -- -- 90.0 193.0 -- -- -- -- 18. LP ( 2) O 2 -- -- 90.0 296.4 -- -- -- -- 19. LP ( 1) O 3 -- -- 90.0 33.7 -- -- -- -- 20. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 1) O 7 -- -- 90.0 13.0 -- -- -- -- 22. LP ( 2) O 7 -- -- 90.0 116.4 -- -- -- -- 23. LP ( 1) O 8 -- -- 90.0 213.7 -- -- -- -- 24. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- 177. BD*( 1) C 1 - O 2 90.0 213.8 0.0 0.0 90.0 0.0 0.0 90.0 182. BD*( 1) C 6 - O 7 90.0 33.8 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 70. RY*( 2) O 3 0.69 1.21 0.026 1. BD ( 1) C 1 - O 2 /177. BD*( 1) C 1 - O 2 1.10 0.38 0.019 2. BD ( 2) C 1 - O 2 / 25. RY*( 1) C 1 0.81 2.22 0.038 4. BD ( 1) C 1 - H 5 / 47. RY*( 1) O 2 1.55 2.03 0.050 4. BD ( 1) C 1 - H 5 / 69. RY*( 1) O 3 0.81 1.71 0.033 4. BD ( 1) C 1 - H 5 /181. BD*( 1) O 3 - H 4 3.31 0.94 0.050 5. BD ( 1) O 3 - H 4 / 25. RY*( 1) C 1 2.48 1.90 0.061 5. BD ( 1) O 3 - H 4 / 26. RY*( 2) C 1 0.52 2.05 0.029 5. BD ( 1) O 3 - H 4 / 28. RY*( 4) C 1 0.74 2.63 0.040 5. BD ( 1) O 3 - H 4 /178. BD*( 2) C 1 - O 2 1.10 1.35 0.034 5. BD ( 1) O 3 - H 4 /180. BD*( 1) C 1 - H 5 2.83 1.10 0.050 12. CR ( 1) O 2 / 25. RY*( 1) C 1 4.69 20.03 0.274 12. CR ( 1) O 2 / 26. RY*( 2) C 1 1.02 20.18 0.129 13. CR ( 1) O 3 / 25. RY*( 1) C 1 1.82 20.09 0.171 13. CR ( 1) O 3 / 26. RY*( 2) C 1 0.69 20.24 0.105 13. CR ( 1) O 3 / 29. RY*( 5) C 1 0.55 21.73 0.097 13. CR ( 1) O 3 / 91. RY*( 1) H 4 1.30 20.89 0.147 17. LP ( 1) O 2 / 25. RY*( 1) C 1 10.90 1.84 0.127 17. LP ( 1) O 2 / 26. RY*( 2) C 1 1.15 1.99 0.043 17. LP ( 1) O 2 / 28. RY*( 4) C 1 0.83 2.58 0.042 17. LP ( 1) O 2 / 43. RY*( 19) C 1 0.88 2.40 0.041 17. LP ( 1) O 2 /179. BD*( 1) C 1 - O 3 3.48 1.11 0.056 18. LP ( 2) O 2 / 26. RY*( 2) C 1 2.94 1.61 0.064 18. LP ( 2) O 2 / 31. RY*( 7) C 1 0.70 1.77 0.033 18. LP ( 2) O 2 / 47. RY*( 1) O 2 0.57 1.78 0.030 18. LP ( 2) O 2 /179. BD*( 1) C 1 - O 3 21.95 0.72 0.115 18. LP ( 2) O 2 /180. BD*( 1) C 1 - H 5 18.64 0.66 0.102 19. LP ( 1) O 3 / 25. RY*( 1) C 1 3.99 1.73 0.074 19. LP ( 1) O 3 / 29. RY*( 5) C 1 0.70 3.36 0.044 19. LP ( 1) O 3 / 43. RY*( 19) C 1 0.69 2.29 0.036 19. LP ( 1) O 3 / 91. RY*( 1) H 4 1.49 2.53 0.055 19. LP ( 1) O 3 /178. BD*( 2) C 1 - O 2 8.28 1.18 0.088 19. LP ( 1) O 3 /180. BD*( 1) C 1 - H 5 2.32 0.94 0.042 20. LP ( 2) O 3 / 27. RY*( 3) C 1 1.37 2.75 0.058 20. LP ( 2) O 3 / 34. RY*( 10) C 1 0.77 1.18 0.029 20. LP ( 2) O 3 / 92. RY*( 2) H 4 0.59 2.29 0.035 20. LP ( 2) O 3 /177. BD*( 1) C 1 - O 2 63.71 0.31 0.126 177. BD*( 1) C 1 - O 2 / 27. RY*( 3) C 1 0.99 2.44 0.127 177. BD*( 1) C 1 - O 2 / 34. RY*( 10) C 1 0.56 0.87 0.057 177. BD*( 1) C 1 - O 2 / 48. RY*( 2) O 2 0.67 0.69 0.056 from unit 1 to unit 2 2. BD ( 2) C 1 - O 2 /186. BD*( 1) O 8 - H 9 0.21 1.45 0.016 4. BD ( 1) C 1 - H 5 /167. RY*( 1) H 9 0.05 2.50 0.010 4. BD ( 1) C 1 - H 5 /186. BD*( 1) O 8 - H 9 0.40 0.94 0.017 5. BD ( 1) O 3 - H 4 /129. RY*( 7) O 7 0.09 2.72 0.014 5. BD ( 1) O 3 - H 4 /183. BD*( 2) C 6 - O 7 0.17 1.35 0.014 12. CR ( 1) O 2 /186. BD*( 1) O 8 - H 9 0.26 19.26 0.065 17. LP ( 1) O 2 /167. RY*( 1) H 9 0.13 2.64 0.017 17. LP ( 1) O 2 /171. RY*( 5) H 9 0.07 2.57 0.012 17. LP ( 1) O 2 /186. BD*( 1) O 8 - H 9 8.87 1.07 0.088 18. LP ( 2) O 2 /167. RY*( 1) H 9 0.09 2.25 0.013 18. LP ( 2) O 2 /169. RY*( 3) H 9 0.16 2.66 0.019 18. LP ( 2) O 2 /170. RY*( 4) H 9 0.06 2.78 0.012 18. LP ( 2) O 2 /186. BD*( 1) O 8 - H 9 21.31 0.69 0.110 19. LP ( 1) O 3 /183. BD*( 2) C 6 - O 7 0.06 1.18 0.008 20. LP ( 2) O 3 /124. RY*( 2) O 7 0.07 1.00 0.008 20. LP ( 2) O 3 /182. BD*( 1) C 6 - O 7 0.06 0.31 0.004 from unit 2 to unit 1 7. BD ( 2) C 6 - O 7 /181. BD*( 1) O 3 - H 4 0.21 1.45 0.016 9. BD ( 1) C 6 - H 10 / 91. RY*( 1) H 4 0.05 2.50 0.010 9. BD ( 1) C 6 - H 10 /181. BD*( 1) O 3 - H 4 0.40 0.94 0.017 10. BD ( 1) O 8 - H 9 / 53. RY*( 7) O 2 0.09 2.72 0.014 10. BD ( 1) O 8 - H 9 /178. BD*( 2) C 1 - O 2 0.17 1.35 0.014 15. CR ( 1) O 7 /181. BD*( 1) O 3 - H 4 0.26 19.26 0.065 21. LP ( 1) O 7 / 91. RY*( 1) H 4 0.13 2.64 0.017 21. LP ( 1) O 7 / 95. RY*( 5) H 4 0.07 2.57 0.012 21. LP ( 1) O 7 /181. BD*( 1) O 3 - H 4 8.87 1.07 0.088 22. LP ( 2) O 7 / 91. RY*( 1) H 4 0.09 2.25 0.013 22. LP ( 2) O 7 / 93. RY*( 3) H 4 0.16 2.66 0.019 22. LP ( 2) O 7 / 94. RY*( 4) H 4 0.06 2.78 0.012 22. LP ( 2) O 7 /181. BD*( 1) O 3 - H 4 21.31 0.69 0.110 23. LP ( 1) O 8 /178. BD*( 2) C 1 - O 2 0.06 1.18 0.008 24. LP ( 2) O 8 / 48. RY*( 2) O 2 0.07 1.00 0.008 24. LP ( 2) O 8 /177. BD*( 1) C 1 - O 2 0.06 0.31 0.004 within unit 2 6. BD ( 1) C 6 - O 7 /146. RY*( 2) O 8 0.69 1.21 0.026 6. BD ( 1) C 6 - O 7 /182. BD*( 1) C 6 - O 7 1.10 0.38 0.019 7. BD ( 2) C 6 - O 7 /101. RY*( 1) C 6 0.81 2.22 0.038 9. BD ( 1) C 6 - H 10 /123. RY*( 1) O 7 1.55 2.03 0.050 9. BD ( 1) C 6 - H 10 /145. RY*( 1) O 8 0.81 1.71 0.033 9. BD ( 1) C 6 - H 10 /186. BD*( 1) O 8 - H 9 3.31 0.94 0.050 10. BD ( 1) O 8 - H 9 /101. RY*( 1) C 6 2.48 1.90 0.061 10. BD ( 1) O 8 - H 9 /102. RY*( 2) C 6 0.52 2.05 0.029 10. BD ( 1) O 8 - H 9 /104. RY*( 4) C 6 0.74 2.63 0.040 10. BD ( 1) O 8 - H 9 /183. BD*( 2) C 6 - O 7 1.10 1.35 0.034 10. BD ( 1) O 8 - H 9 /185. BD*( 1) C 6 - H 10 2.83 1.10 0.050 15. CR ( 1) O 7 /101. RY*( 1) C 6 4.69 20.03 0.274 15. CR ( 1) O 7 /102. RY*( 2) C 6 1.02 20.18 0.129 16. CR ( 1) O 8 /101. RY*( 1) C 6 1.82 20.09 0.171 16. CR ( 1) O 8 /102. RY*( 2) C 6 0.69 20.24 0.105 16. CR ( 1) O 8 /105. RY*( 5) C 6 0.55 21.73 0.097 16. CR ( 1) O 8 /167. RY*( 1) H 9 1.30 20.89 0.147 21. LP ( 1) O 7 /101. RY*( 1) C 6 10.90 1.84 0.127 21. LP ( 1) O 7 /102. RY*( 2) C 6 1.15 1.99 0.043 21. LP ( 1) O 7 /104. RY*( 4) C 6 0.83 2.58 0.042 21. LP ( 1) O 7 /119. RY*( 19) C 6 0.88 2.40 0.041 21. LP ( 1) O 7 /184. BD*( 1) C 6 - O 8 3.48 1.11 0.056 22. LP ( 2) O 7 /102. RY*( 2) C 6 2.94 1.61 0.064 22. LP ( 2) O 7 /107. RY*( 7) C 6 0.70 1.77 0.033 22. LP ( 2) O 7 /123. RY*( 1) O 7 0.57 1.78 0.030 22. LP ( 2) O 7 /184. BD*( 1) C 6 - O 8 21.95 0.72 0.115 22. LP ( 2) O 7 /185. BD*( 1) C 6 - H 10 18.64 0.66 0.102 23. LP ( 1) O 8 /101. RY*( 1) C 6 3.99 1.73 0.074 23. LP ( 1) O 8 /105. RY*( 5) C 6 0.70 3.36 0.044 23. LP ( 1) O 8 /119. RY*( 19) C 6 0.69 2.29 0.036 23. LP ( 1) O 8 /167. RY*( 1) H 9 1.49 2.53 0.055 23. LP ( 1) O 8 /183. BD*( 2) C 6 - O 7 8.28 1.18 0.088 23. LP ( 1) O 8 /185. BD*( 1) C 6 - H 10 2.32 0.94 0.042 24. LP ( 2) O 8 /103. RY*( 3) C 6 1.37 2.75 0.058 24. LP ( 2) O 8 /110. RY*( 10) C 6 0.77 1.18 0.029 24. LP ( 2) O 8 /168. RY*( 2) H 9 0.59 2.29 0.035 24. LP ( 2) O 8 /182. BD*( 1) C 6 - O 7 63.71 0.31 0.126 182. BD*( 1) C 6 - O 7 /103. RY*( 3) C 6 0.99 2.44 0.127 182. BD*( 1) C 6 - O 7 /110. RY*( 10) C 6 0.56 0.87 0.057 182. BD*( 1) C 6 - O 7 /124. RY*( 2) O 7 0.67 0.69 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - O 2 1.99890 -0.42247 177(g),70(v) 2. BD ( 2) C 1 - O 2 1.99852 -1.09663 25(g),186(r) 3. BD ( 1) C 1 - O 3 1.99830 -0.99279 4. BD ( 1) C 1 - H 5 1.98448 -0.58631 181(v),47(v),69(v),186(r) 167(r) 5. BD ( 1) O 3 - H 4 1.98589 -0.77959 180(v),25(v),178(v),28(v) 26(v),183(r),129(r) 11. CR ( 1) C 1 1.99965 -10.22070 12. CR ( 1) O 2 1.99970 -18.91178 25(v),26(v),186(r) 13. CR ( 1) O 3 1.99974 -18.97264 25(v),91(v),26(v),29(v) 17. LP ( 1) O 2 1.96368 -0.72388 25(v),186(r),179(v),26(v) 43(v),28(v),167(r),171(r) 18. LP ( 2) O 2 1.84557 -0.33834 179(v),186(r),180(v),26(v) 31(v),47(g),169(r),167(r) 170(r) 19. LP ( 1) O 3 1.97142 -0.61237 178(v),25(v),180(v),91(v) 29(v),43(v),183(r) 20. LP ( 2) O 3 1.76063 -0.35468 177(v),27(v),34(v),92(v) 124(r),182(r) 25. RY*( 1) C 1 0.01481 1.11854 26. RY*( 2) C 1 0.00723 1.26815 27. RY*( 3) C 1 0.00275 2.39314 28. RY*( 4) C 1 0.00194 1.85354 29. RY*( 5) C 1 0.00107 2.75236 30. RY*( 6) C 1 0.00020 2.51735 31. RY*( 7) C 1 0.00007 1.43350 32. RY*( 8) C 1 0.00004 2.20195 33. RY*( 9) C 1 0.00002 3.25638 34. RY*( 10) C 1 0.00001 0.82563 35. RY*( 11) C 1 0.00001 2.47041 36. RY*( 12) C 1 0.00001 2.04640 37. RY*( 13) C 1 0.00000 1.06335 38. RY*( 14) C 1 0.00000 2.77671 39. RY*( 15) C 1 0.00000 19.09515 40. RY*( 16) C 1 0.00000 0.48428 41. RY*( 17) C 1 0.00000 2.57485 42. RY*( 18) C 1 0.00000 1.93884 43. RY*( 19) C 1 0.00000 1.67582 44. RY*( 20) C 1 0.00000 2.57430 45. RY*( 21) C 1 0.00000 2.79165 46. RY*( 22) C 1 0.00000 2.82985 47. RY*( 1) O 2 0.00257 1.44209 48. RY*( 2) O 2 0.00081 0.64523 49. RY*( 3) O 2 0.00050 0.73589 50. RY*( 4) O 2 0.00031 2.03144 51. RY*( 5) O 2 0.00026 1.58445 52. RY*( 6) O 2 0.00021 1.03991 53. RY*( 7) O 2 0.00013 1.93854 54. RY*( 8) O 2 0.00006 2.18523 55. RY*( 9) O 2 0.00002 1.43565 56. RY*( 10) O 2 0.00003 2.33933 57. RY*( 11) O 2 0.00000 1.06795 58. RY*( 12) O 2 0.00000 4.92962 59. RY*( 13) O 2 0.00000 3.75981 60. RY*( 14) O 2 0.00000 6.76402 61. RY*( 15) O 2 0.00000 1.49774 62. RY*( 16) O 2 0.00000 6.64697 63. RY*( 17) O 2 0.00000 4.57156 64. RY*( 18) O 2 0.00000 6.35983 65. RY*( 19) O 2 0.00000 49.42078 66. RY*( 20) O 2 0.00000 6.22560 67. RY*( 21) O 2 0.00001 1.55094 68. RY*( 22) O 2 0.00000 6.73471 69. RY*( 1) O 3 0.00105 1.12183 70. RY*( 2) O 3 0.00090 0.78358 71. RY*( 3) O 3 0.00083 2.15390 72. RY*( 4) O 3 0.00024 1.01819 73. RY*( 5) O 3 0.00017 1.33031 74. RY*( 6) O 3 0.00008 1.26334 75. RY*( 7) O 3 0.00004 1.73929 76. RY*( 8) O 3 0.00004 1.57207 77. RY*( 9) O 3 0.00002 1.69261 78. RY*( 10) O 3 0.00000 4.46745 79. RY*( 11) O 3 0.00000 1.27763 80. RY*( 12) O 3 0.00000 4.66020 81. RY*( 13) O 3 0.00001 1.73952 82. RY*( 14) O 3 0.00000 6.44592 83. RY*( 15) O 3 0.00000 1.46464 84. RY*( 16) O 3 0.00000 6.54928 85. RY*( 17) O 3 0.00000 4.39334 86. RY*( 18) O 3 0.00000 6.46086 87. RY*( 19) O 3 0.00001 1.81059 88. RY*( 20) O 3 0.00000 6.72674 89. RY*( 21) O 3 0.00000 49.65967 90. RY*( 22) O 3 0.00000 6.76442 91. RY*( 1) H 4 0.00370 1.91277 92. RY*( 2) H 4 0.00045 1.93258 93. RY*( 3) H 4 0.00041 2.31988 94. RY*( 4) H 4 0.00022 2.43902 95. RY*( 5) H 4 0.00007 1.84501 96. RY*( 1) H 5 0.00128 0.88031 97. RY*( 2) H 5 0.00015 1.93352 98. RY*( 3) H 5 0.00009 2.17953 99. RY*( 4) H 5 0.00007 1.65976 100. RY*( 5) H 5 0.00001 2.59495 177. BD*( 1) C 1 - O 2 0.23511 -0.04299 182(r),27(g),48(g),34(g) 178. BD*( 2) C 1 - O 2 0.02010 0.56733 179. BD*( 1) C 1 - O 3 0.06707 0.38448 180. BD*( 1) C 1 - H 5 0.05574 0.32474 181. BD*( 1) O 3 - H 4 0.07256 0.34893 ------------------------------- Total Lewis 23.50649 ( 97.9437%) Valence non-Lewis 0.45059 ( 1.8775%) Rydberg non-Lewis 0.04292 ( 0.1788%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Molecular unit 2 (CH2O2) 6. BD ( 1) C 6 - O 7 1.99890 -0.42247 182(g),146(v) 7. BD ( 2) C 6 - O 7 1.99852 -1.09663 101(g),181(r) 8. BD ( 1) C 6 - O 8 1.99830 -0.99279 9. BD ( 1) C 6 - H 10 1.98448 -0.58631 186(v),123(v),145(v),181(r) 91(r) 10. BD ( 1) O 8 - H 9 1.98589 -0.77959 185(v),101(v),183(v),104(v) 102(v),178(r),53(r) 14. CR ( 1) C 6 1.99965 -10.22070 15. CR ( 1) O 7 1.99970 -18.91178 101(v),102(v),181(r) 16. CR ( 1) O 8 1.99974 -18.97264 101(v),167(v),102(v),105(v) 21. LP ( 1) O 7 1.96368 -0.72388 101(v),181(r),184(v),102(v) 119(v),104(v),91(r),95(r) 22. LP ( 2) O 7 1.84557 -0.33834 184(v),181(r),185(v),102(v) 107(v),123(g),93(r),91(r) 94(r) 23. LP ( 1) O 8 1.97142 -0.61237 183(v),101(v),185(v),167(v) 105(v),119(v),178(r) 24. LP ( 2) O 8 1.76063 -0.35468 182(v),103(v),110(v),168(v) 48(r),177(r) 101. RY*( 1) C 6 0.01481 1.11854 102. RY*( 2) C 6 0.00723 1.26815 103. RY*( 3) C 6 0.00275 2.39314 104. RY*( 4) C 6 0.00194 1.85354 105. RY*( 5) C 6 0.00107 2.75236 106. RY*( 6) C 6 0.00020 2.51735 107. RY*( 7) C 6 0.00007 1.43350 108. RY*( 8) C 6 0.00004 2.20195 109. RY*( 9) C 6 0.00002 3.25638 110. RY*( 10) C 6 0.00001 0.82563 111. RY*( 11) C 6 0.00001 2.47041 112. RY*( 12) C 6 0.00001 2.04640 113. RY*( 13) C 6 0.00000 1.06335 114. RY*( 14) C 6 0.00000 2.77671 115. RY*( 15) C 6 0.00000 19.09515 116. RY*( 16) C 6 0.00000 0.48428 117. RY*( 17) C 6 0.00000 2.57485 118. RY*( 18) C 6 0.00000 1.93884 119. RY*( 19) C 6 0.00000 1.67582 120. RY*( 20) C 6 0.00000 2.57430 121. RY*( 21) C 6 0.00000 2.79165 122. RY*( 22) C 6 0.00000 2.82985 123. RY*( 1) O 7 0.00257 1.44209 124. RY*( 2) O 7 0.00081 0.64523 125. RY*( 3) O 7 0.00050 0.73589 126. RY*( 4) O 7 0.00031 2.03144 127. RY*( 5) O 7 0.00026 1.58445 128. RY*( 6) O 7 0.00021 1.03991 129. RY*( 7) O 7 0.00013 1.93854 130. RY*( 8) O 7 0.00006 2.18523 131. RY*( 9) O 7 0.00002 1.43565 132. RY*( 10) O 7 0.00003 2.33933 133. RY*( 11) O 7 0.00000 1.06795 134. RY*( 12) O 7 0.00000 4.92962 135. RY*( 13) O 7 0.00000 3.75981 136. RY*( 14) O 7 0.00000 6.76402 137. RY*( 15) O 7 0.00000 1.49774 138. RY*( 16) O 7 0.00000 6.64697 139. RY*( 17) O 7 0.00000 4.57156 140. RY*( 18) O 7 0.00000 6.35983 141. RY*( 19) O 7 0.00000 49.42078 142. RY*( 20) O 7 0.00000 6.22560 143. RY*( 21) O 7 0.00001 1.55094 144. RY*( 22) O 7 0.00000 6.73471 145. RY*( 1) O 8 0.00105 1.12183 146. RY*( 2) O 8 0.00090 0.78358 147. RY*( 3) O 8 0.00083 2.15390 148. RY*( 4) O 8 0.00024 1.01819 149. RY*( 5) O 8 0.00017 1.33031 150. RY*( 6) O 8 0.00008 1.26334 151. RY*( 7) O 8 0.00004 1.73929 152. RY*( 8) O 8 0.00004 1.57207 153. RY*( 9) O 8 0.00002 1.69261 154. RY*( 10) O 8 0.00000 4.46745 155. RY*( 11) O 8 0.00000 1.27763 156. RY*( 12) O 8 0.00000 4.66020 157. RY*( 13) O 8 0.00001 1.73952 158. RY*( 14) O 8 0.00000 6.44592 159. RY*( 15) O 8 0.00000 1.46464 160. RY*( 16) O 8 0.00000 6.54928 161. RY*( 17) O 8 0.00000 4.39334 162. RY*( 18) O 8 0.00000 6.46086 163. RY*( 19) O 8 0.00001 1.81059 164. RY*( 20) O 8 0.00000 6.72674 165. RY*( 21) O 8 0.00000 49.65967 166. RY*( 22) O 8 0.00000 6.76442 167. RY*( 1) H 9 0.00370 1.91277 168. RY*( 2) H 9 0.00045 1.93258 169. RY*( 3) H 9 0.00041 2.31988 170. RY*( 4) H 9 0.00022 2.43902 171. RY*( 5) H 9 0.00007 1.84501 172. RY*( 1) H 10 0.00128 0.88031 173. RY*( 2) H 10 0.00015 1.93352 174. RY*( 3) H 10 0.00009 2.17953 175. RY*( 4) H 10 0.00007 1.65976 176. RY*( 5) H 10 0.00001 2.59495 182. BD*( 1) C 6 - O 7 0.23511 -0.04299 177(r),103(g),124(g),110(g) 183. BD*( 2) C 6 - O 7 0.02010 0.56733 184. BD*( 1) C 6 - O 8 0.06707 0.38448 185. BD*( 1) C 6 - H 10 0.05574 0.32474 186. BD*( 1) O 8 - H 9 0.07256 0.34893 ------------------------------- Total Lewis 23.50649 ( 97.9437%) Valence non-Lewis 0.45059 ( 1.8775%) Rydberg non-Lewis 0.04292 ( 0.1788%) ------------------------------- Total unit 2 24.00000 (100.0000%) Charge unit 2 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C2H4O4\ESSELMAN\04-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C2H4O4 formic acid dimer C2h\\0,1\C\O,1,1.218759314\O,1,1.3100 282,2,126.3187253\H,3,1.003913461,1,110.7296304,2,0.,0\H,1,1.096007956 ,2,121.7658053,3,180.,0\C,1,3.795401247,2,59.52593857,3,0.,0\O,6,1.218 759314,1,59.52593857,2,180.,0\O,6,1.3100282,7,126.3187253,1,0.,0\H,8,1 .003913461,6,110.7296304,7,0.,0\H,6,1.096007956,7,121.7658053,8,180.,0 \\Version=ES64L-G16RevC.01\State=1-AG\HF=-379.6880239\RMSD=6.368e-09\D ipole=0.,0.,0.\Quadrupole=2.3864307,0.1157995,-2.5022302,0.,5.18164,0. \PG=C02H [SGH(C2H4O4)]\\@ The archive entry for this job was punched. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 51.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 10:12:14 2026.