Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225153/Gau-2191292.inp" -scrdir="/scratch/webmo-1704971/225153/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2191294. 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). 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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 15-Feb-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Acetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- C2H3O2(-1) acetate (acetonitrile) --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.5381 B2 1.26026 B3 1.2613 B4 1.0901 B5 1.09314 B6 1.09314 A1 117.69182 A2 116.33882 A3 112.05662 A4 109.69258 A5 109.69258 D1 180. D2 0. D3 121.34753 D4 -121.34753 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 1.538102 3 8 0 1.115911 0.000000 2.123765 4 8 0 -1.130358 0.000000 2.097713 5 1 0 1.010322 0.000000 -0.409358 6 1 0 -0.535420 -0.878968 -0.368358 7 1 0 -0.535420 0.878968 -0.368358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538102 0.000000 3 O 2.399091 1.260262 0.000000 4 O 2.382878 1.261298 2.246420 0.000000 5 H 1.090103 2.193935 2.535323 3.296652 0.000000 6 H 1.093136 2.166529 3.116112 2.684779 1.778647 7 H 1.093136 2.166529 3.116112 2.684779 1.778647 6 7 6 H 0.000000 7 H 1.757936 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046462 -1.349353 0.000000 2 6 0 -0.000000 0.188047 0.000000 3 8 0 1.097711 0.807152 0.000000 4 8 0 -1.146746 0.713257 0.000000 5 1 0 1.068688 -1.728005 0.000000 6 1 0 -0.477587 -1.733716 0.878968 7 1 0 -0.477587 -1.733716 -0.878968 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6185304 9.9073273 5.5296871 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.8229363307 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.046462 -1.349353 0.000000 2 C 2 1.9255 1.100 -0.000000 0.188047 0.000000 3 O 3 1.7500 1.100 1.097711 0.807152 0.000000 4 O 4 1.7500 1.100 -1.146746 0.713257 0.000000 5 H 5 1.4430 1.100 1.068688 -1.728005 0.000000 6 H 6 1.4430 1.100 -0.477587 -1.733716 0.878968 7 H 7 1.4430 1.100 -0.477587 -1.733716 -0.878968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.81D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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. Inv3: Mode=1 IEnd= 1915203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.11D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 672 466. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 642 610. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -228.709498024 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.04979 -19.04811 -10.24113 -10.14424 -1.00928 Alpha occ. eigenvalues -- -0.92033 -0.70049 -0.48536 -0.41895 -0.41408 Alpha occ. eigenvalues -- -0.41290 -0.36830 -0.34308 -0.24277 -0.23147 Alpha occ. eigenvalues -- -0.22087 Alpha virt. eigenvalues -- 0.01377 0.04485 0.05206 0.05343 0.06894 Alpha virt. eigenvalues -- 0.08124 0.08257 0.09146 0.13160 0.15570 Alpha virt. eigenvalues -- 0.16418 0.19943 0.22490 0.22667 0.23411 Alpha virt. eigenvalues -- 0.25512 0.27059 0.28486 0.29310 0.31792 Alpha virt. eigenvalues -- 0.32334 0.43406 0.43558 0.46101 0.49287 Alpha virt. eigenvalues -- 0.52165 0.57157 0.59081 0.62955 0.65754 Alpha virt. eigenvalues -- 0.68664 0.69531 0.71427 0.77539 0.84348 Alpha virt. eigenvalues -- 0.86225 0.91357 1.03484 1.05893 1.06971 Alpha virt. eigenvalues -- 1.07277 1.08495 1.15600 1.17355 1.17432 Alpha virt. eigenvalues -- 1.19568 1.20009 1.30548 1.36067 1.46925 Alpha virt. eigenvalues -- 1.50224 1.57026 1.59088 1.66332 1.68524 Alpha virt. eigenvalues -- 1.71943 1.74403 1.80949 1.85891 1.95996 Alpha virt. eigenvalues -- 2.01574 2.11460 2.13324 2.23844 2.27987 Alpha virt. eigenvalues -- 2.35192 2.39183 2.47351 2.51455 2.53677 Alpha virt. eigenvalues -- 2.65877 2.69023 2.72445 2.84583 2.88197 Alpha virt. eigenvalues -- 3.10255 3.19771 3.28526 3.32987 3.34898 Alpha virt. eigenvalues -- 3.40483 3.45246 3.48970 3.51926 3.58278 Alpha virt. eigenvalues -- 3.75861 3.88623 4.22348 4.26090 4.34673 Alpha virt. eigenvalues -- 5.06762 5.09874 5.18185 5.26339 5.75785 Alpha virt. eigenvalues -- 6.09535 6.81107 6.85915 6.89186 6.90320 Alpha virt. eigenvalues -- 7.06654 7.14406 7.15332 7.26243 7.27040 Alpha virt. eigenvalues -- 7.37622 23.98913 24.11232 50.00010 50.05220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.04979 -19.04811 -10.24113 -10.14424 -1.00928 1 1 C 1S -0.00001 -0.00001 0.00063 0.56293 -0.01235 2 2S 0.00006 0.00003 0.00045 0.46313 -0.01913 3 2PX 0.00003 -0.00013 0.00004 0.00000 -0.00019 4 2PY 0.00011 0.00012 0.00040 0.00006 0.01212 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00026 -0.00028 0.00075 0.02017 0.05087 7 3PX 0.00000 0.00055 -0.00025 -0.00038 -0.00317 8 3PY -0.00073 -0.00088 -0.00056 -0.00093 0.02646 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00259 -0.00080 0.00277 -0.00861 0.03473 11 4PX -0.00154 0.00264 -0.00016 0.00003 -0.00649 12 4PY -0.00076 -0.00080 -0.00021 -0.00237 0.01129 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00580 0.00951 0.00916 -0.00346 -0.05212 15 5PX 0.00046 -0.00070 0.00026 0.00025 0.00176 16 5PY 0.00170 0.00253 0.00208 0.00035 -0.01658 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00004 0.00012 -0.00005 0.00000 -0.00184 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00005 0.00003 -0.00008 0.00012 -0.00209 22 6D-2 0.00005 -0.00007 0.00000 -0.00001 -0.00010 23 7D 0 -0.00021 -0.00044 0.00107 0.00118 0.00296 24 7D+1 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 H 1S -0.00003 0.00041 0.00000 0.00000 0.00000 110 2S -0.00013 0.00198 0.00000 0.00000 0.00000 111 3S -0.00111 0.00483 0.00000 0.00000 0.00000 112 4PX 0.00000 0.00004 0.00000 0.00000 0.00000 113 4PY 0.00002 -0.00006 0.00000 -0.00000 0.00000 114 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00000 115 6 H 1S 0.00004 -0.00016 -0.00012 -0.00000 -0.00000 116 2S 0.00017 -0.00069 -0.00028 -0.00000 -0.00000 117 3S 0.00029 -0.00167 0.00016 -0.00000 -0.00000 118 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 119 4PY -0.00000 -0.00009 0.00001 -0.00000 0.00000 120 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00000 121 7 H 1S 0.00004 -0.00016 -0.00012 -0.00000 -0.00000 122 2S 0.00017 -0.00069 -0.00028 -0.00000 -0.00000 123 3S 0.00029 -0.00167 0.00016 -0.00000 -0.00000 124 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 125 4PY -0.00000 -0.00009 0.00001 -0.00000 0.00000 126 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00000 101 102 103 104 105 101 6D-1 0.00001 102 6D+2 0.00000 0.00014 103 6D-2 0.00000 0.00000 0.00016 104 7D 0 0.00000 -0.00000 0.00000 0.00021 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00136 106 7D-1 0.00003 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00000 0.00015 0.00000 0.00000 0.00000 108 7D-2 0.00000 0.00000 0.00015 0.00000 0.00000 109 5 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 112 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 115 6 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 116 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 117 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 120 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 121 7 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 122 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 123 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 125 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 126 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 106 107 108 109 110 106 7D-1 0.00031 107 7D+2 0.00000 0.00094 108 7D-2 0.00000 -0.00000 0.00081 109 5 H 1S 0.00000 0.00000 0.00000 0.08355 110 2S 0.00000 0.00000 0.00000 0.08249 0.16419 111 3S 0.00000 0.00000 0.00003 0.01608 0.04923 112 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00060 116 2S -0.00000 -0.00001 -0.00001 -0.00066 -0.00460 117 3S -0.00001 -0.00003 -0.00002 -0.00226 -0.00831 118 4PX 0.00000 0.00000 0.00000 0.00005 0.00048 119 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 120 4PZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00012 121 7 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00060 122 2S -0.00000 -0.00001 -0.00001 -0.00066 -0.00460 123 3S -0.00001 -0.00003 -0.00002 -0.00226 -0.00831 124 4PX 0.00000 0.00000 0.00000 0.00005 0.00048 125 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 126 4PZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00012 111 112 113 114 115 111 3S 0.03229 112 4PX 0.00000 0.00126 113 4PY 0.00000 0.00000 0.00048 114 4PZ 0.00000 0.00000 0.00000 0.00030 115 6 H 1S -0.00212 0.00001 0.00000 0.00003 0.08261 116 2S -0.00811 0.00006 0.00000 0.00031 0.08268 117 3S -0.00725 -0.00018 0.00000 0.00014 0.01545 118 4PX 0.00012 0.00004 -0.00000 0.00002 0.00000 119 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 120 4PZ -0.00015 0.00001 0.00000 0.00000 0.00000 121 7 H 1S -0.00212 0.00001 0.00000 0.00003 -0.00001 122 2S -0.00811 0.00006 0.00000 0.00031 -0.00058 123 3S -0.00725 -0.00018 0.00000 0.00014 -0.00190 124 4PX 0.00012 0.00004 -0.00000 0.00002 0.00000 125 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 126 4PZ -0.00015 0.00001 0.00000 0.00000 0.00006 116 117 118 119 120 116 2S 0.16703 117 3S 0.04832 0.02860 118 4PX 0.00000 0.00000 0.00057 119 4PY 0.00000 0.00000 -0.00000 0.00048 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00098 121 7 H 1S -0.00058 -0.00190 0.00000 0.00000 0.00006 122 2S -0.00442 -0.00743 0.00000 0.00000 0.00044 123 3S -0.00743 -0.00523 0.00000 0.00000 0.00001 124 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 125 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 4PZ 0.00044 0.00001 0.00000 0.00000 0.00008 121 122 123 124 125 121 7 H 1S 0.08261 122 2S 0.08268 0.16703 123 3S 0.01545 0.04832 0.02860 124 4PX 0.00000 0.00000 0.00000 0.00057 125 4PY 0.00000 0.00000 0.00000 -0.00000 0.00048 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 126 4PZ 0.00098 Gross orbital populations: 1 1 1 C 1S 1.10317 2 2S 0.88543 3 2PX 0.22454 4 2PY 0.21432 5 2PZ 0.22025 6 3S 0.74961 7 3PX 0.49094 8 3PY 0.49639 9 3PZ 0.48928 10 4S 0.46074 11 4PX 0.31321 12 4PY 0.28096 13 4PZ 0.31744 14 5S 0.05706 15 5PX 0.01763 16 5PY 0.00069 17 5PZ 0.01254 18 6D 0 0.00245 19 6D+1 0.00235 20 6D-1 0.00161 21 6D+2 0.00320 22 6D-2 0.00195 23 7D 0 0.00146 24 7D+1 0.00119 25 7D-1 0.00949 26 7D+2 0.00969 27 7D-2 0.01122 28 2 C 1S 1.10372 29 2S 0.88489 30 2PX 0.23914 31 2PY 0.22505 32 2PZ 0.14907 33 3S 0.78028 34 3PX 0.45013 35 3PY 0.49945 36 3PZ 0.36031 37 4S 0.17296 38 4PX -0.08229 39 4PY 0.05671 40 4PZ 0.21680 41 5S 0.01163 42 5PX 0.02089 43 5PY 0.02735 44 5PZ 0.02808 45 6D 0 0.00343 46 6D+1 0.00988 47 6D-1 0.00232 48 6D+2 0.01892 49 6D-2 0.01636 50 7D 0 0.00186 51 7D+1 0.06316 52 7D-1 0.01812 53 7D+2 0.11902 54 7D-2 0.07916 55 3 O 1S 1.08392 56 2S 0.90914 57 2PX 0.31379 58 2PY 0.35535 59 2PZ 0.30398 60 3S 0.99920 61 3PX 0.65987 62 3PY 0.72317 63 3PZ 0.63523 64 4S 0.88776 65 4PX 0.44125 66 4PY 0.55852 67 4PZ 0.55603 68 5S 0.07443 69 5PX 0.05890 70 5PY 0.08858 71 5PZ 0.07790 72 6D 0 0.00039 73 6D+1 0.00036 74 6D-1 0.00012 75 6D+2 0.00062 76 6D-2 0.00100 77 7D 0 0.00176 78 7D+1 0.00685 79 7D-1 0.00234 80 7D+2 0.00551 81 7D-2 0.00595 82 4 O 1S 1.08392 83 2S 0.90913 84 2PX 0.30755 85 2PY 0.35879 86 2PZ 0.30704 87 3S 0.99811 88 3PX 0.64988 89 3PY 0.72841 90 3PZ 0.64115 91 4S 0.88687 92 4PX 0.42054 93 4PY 0.57855 94 4PZ 0.55927 95 5S 0.06739 96 5PX 0.04821 97 5PY 0.09570 98 5PZ 0.07754 99 6D 0 0.00039 100 6D+1 0.00039 101 6D-1 0.00008 102 6D+2 0.00075 103 6D-2 0.00086 104 7D 0 0.00173 105 7D+1 0.00746 106 7D-1 0.00165 107 7D+2 0.00566 108 7D-2 0.00570 109 5 H 1S 0.28093 110 2S 0.49560 111 3S 0.08830 112 4PX 0.01374 113 4PY 0.00613 114 4PZ 0.00494 115 6 H 1S 0.27783 116 2S 0.49494 117 3S 0.08262 118 4PX 0.00729 119 4PY 0.00644 120 4PZ 0.01114 121 7 H 1S 0.27783 122 2S 0.49494 123 3S 0.08262 124 4PX 0.00729 125 4PY 0.00644 126 4PZ 0.01114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076689 0.242745 -0.077494 -0.090914 0.422946 0.402419 2 C 0.242745 4.625850 0.356568 0.362313 -0.046074 -0.032502 3 O -0.077494 0.356568 8.566028 -0.091785 -0.007544 0.003076 4 O -0.090914 0.362313 -0.091785 8.563053 0.008820 -0.004401 5 H 0.422946 -0.046074 -0.007544 0.008820 0.577679 -0.033092 6 H 0.402419 -0.032502 0.003076 -0.004401 -0.033092 0.573169 7 H 0.402419 -0.032502 0.003076 -0.004401 -0.033092 -0.028402 7 1 C 0.402419 2 C -0.032502 3 O 0.003076 4 O -0.004401 5 H -0.033092 6 H -0.028402 7 H 0.573169 Mulliken charges: 1 1 C -0.378809 2 C 0.523602 3 O -0.751925 4 O -0.742686 5 H 0.110356 6 H 0.119731 7 H 0.119731 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028990 2 C 0.523602 3 O -0.751925 4 O -0.742686 Electronic spatial extent (au): = 257.7108 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1803 Y= -5.3099 Z= 0.0000 Tot= 5.3130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3056 YY= -31.5177 ZZ= -25.5218 XY= -0.1617 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1906 YY= -0.4027 ZZ= 5.5932 XY= -0.1617 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3974 YYY= -4.1537 ZZZ= -0.0000 XYY= -0.4975 XXY= -7.6517 XXZ= 0.0000 XZZ= -0.5619 YZZ= -0.5638 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2044 YYYY= -196.1840 ZZZZ= -34.5275 XXXY= -1.0675 XXXZ= 0.0000 YYYX= -0.0408 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -58.8179 XXZZ= -29.8165 YYZZ= -35.6699 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.1679 N-N= 1.118229363307D+02 E-N=-7.690954047666D+02 KE= 2.278178379929D+02 Symmetry A' KE= 2.178911947819D+02 Symmetry A" KE= 9.926643210998D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.049791 29.129533 2 O -19.048112 29.129458 3 O -10.241132 15.960487 4 O -10.144242 15.954509 5 O -1.009277 2.535175 6 O -0.920326 2.861424 7 O -0.700495 1.436063 8 O -0.485362 2.072378 9 O -0.418950 1.136301 10 O -0.414077 1.699985 11 O -0.412897 1.879497 12 O -0.368297 1.696747 13 O -0.343076 1.538388 14 O -0.242770 2.288633 15 O -0.231469 2.154726 16 O -0.220872 2.435614 17 V 0.013772 0.312413 18 V 0.044855 0.300838 19 V 0.052059 0.919702 20 V 0.053427 0.277305 21 V 0.068937 1.207589 22 V 0.081237 0.263170 23 V 0.082571 0.260231 24 V 0.091465 0.225764 25 V 0.131596 0.339942 26 V 0.155700 0.552753 27 V 0.164176 0.772168 28 V 0.199434 0.573079 29 V 0.224898 0.516835 30 V 0.226670 0.693106 31 V 0.234108 0.827727 32 V 0.255125 1.145170 33 V 0.270591 0.596678 34 V 0.284864 0.772759 35 V 0.293095 0.971437 36 V 0.317918 0.891594 37 V 0.323340 1.120191 38 V 0.434062 0.891467 39 V 0.435576 1.894691 40 V 0.461010 1.456125 41 V 0.492875 1.923875 42 V 0.521649 2.152293 43 V 0.571573 1.637467 44 V 0.590806 1.453854 45 V 0.629549 1.954974 46 V 0.657539 1.525186 47 V 0.686636 1.336632 48 V 0.695305 1.918151 49 V 0.714274 1.976571 50 V 0.775393 2.194793 51 V 0.843477 2.168885 52 V 0.862252 1.555083 53 V 0.913574 1.690288 54 V 1.034842 1.588473 55 V 1.058931 2.099913 56 V 1.069705 1.928271 57 V 1.072769 2.329907 58 V 1.084955 1.988927 59 V 1.156004 2.206142 60 V 1.173551 2.526166 61 V 1.174323 2.322862 62 V 1.195680 2.593809 63 V 1.200088 2.424757 64 V 1.305483 2.372846 65 V 1.360670 2.795027 66 V 1.469246 2.093663 67 V 1.502239 3.023957 68 V 1.570262 2.362357 69 V 1.590879 4.046158 70 V 1.663315 2.419886 71 V 1.685239 3.691254 72 V 1.719435 3.286117 73 V 1.744034 2.601811 74 V 1.809493 2.754729 75 V 1.858907 2.772012 76 V 1.959957 2.752808 77 V 2.015743 3.149494 78 V 2.114603 3.451817 79 V 2.133236 3.518524 80 V 2.238438 3.993979 81 V 2.279871 3.459025 82 V 2.351919 4.225897 83 V 2.391828 3.195934 84 V 2.473514 3.351118 85 V 2.514551 3.968407 86 V 2.536765 4.026921 87 V 2.658767 4.149002 88 V 2.690233 3.938988 89 V 2.724454 4.267956 90 V 2.845832 4.716137 91 V 2.881972 6.026143 92 V 3.102554 6.115770 93 V 3.197710 6.000343 94 V 3.285261 5.976244 95 V 3.329865 5.007642 96 V 3.348980 5.315063 97 V 3.404828 5.202211 98 V 3.452457 5.412983 99 V 3.489700 5.190913 100 V 3.519256 6.477792 101 V 3.582777 6.194669 102 V 3.758607 5.918677 103 V 3.886232 6.724912 104 V 4.223482 6.207714 105 V 4.260904 6.520061 106 V 4.346727 7.260891 107 V 5.067620 11.768297 108 V 5.098735 11.834840 109 V 5.181853 11.782392 110 V 5.263386 11.876119 111 V 5.757848 12.265455 112 V 6.095346 12.106514 113 V 6.811069 10.157417 114 V 6.859150 10.202320 115 V 6.891859 10.302288 116 V 6.903203 10.237019 117 V 7.066542 10.408310 118 V 7.144061 10.481682 119 V 7.153317 10.513882 120 V 7.262435 10.666168 121 V 7.270398 10.639403 122 V 7.376221 10.692671 123 V 23.989129 60.348557 124 V 24.112317 60.465434 125 V 50.000104 123.713904 126 V 50.052196 123.688993 Total kinetic energy from orbitals= 2.278178379929D+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: C2H3O2(-1) acetate (acetonitrile) Storage needed: 48252 in NPA, 63958 in NBO ( 104857285 available) GSVD: LWork= 5802 too small for GESVD, short by 13725 words or 13725 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.00760 2 C 1 S Val( 2S) 1.13129 -0.24553 3 C 1 S Ryd( 4S) 0.00094 1.03972 4 C 1 S Ryd( 3S) 0.00004 0.68718 5 C 1 S Ryd( 5S) 0.00000 23.40503 6 C 1 px Val( 2p) 1.20556 -0.07109 7 C 1 px Ryd( 4p) 0.00250 0.66979 8 C 1 px Ryd( 3p) 0.00006 0.52225 9 C 1 px Ryd( 5p) 0.00005 2.95273 10 C 1 py Val( 2p) 1.13202 -0.08882 11 C 1 py Ryd( 4p) 0.00193 0.59614 12 C 1 py Ryd( 3p) 0.00019 0.52733 13 C 1 py Ryd( 5p) 0.00010 2.78693 14 C 1 pz Val( 2p) 1.20605 -0.08041 15 C 1 pz Ryd( 4p) 0.00031 0.56091 16 C 1 pz Ryd( 3p) 0.00004 0.46909 17 C 1 pz Ryd( 5p) 0.00002 2.84033 18 C 1 dxy Ryd( 3d) 0.00144 1.44665 19 C 1 dxy Ryd( 4d) 0.00013 3.13903 20 C 1 dxz Ryd( 3d) 0.00153 1.44578 21 C 1 dxz Ryd( 4d) 0.00014 3.13186 22 C 1 dyz Ryd( 3d) 0.00053 1.30586 23 C 1 dyz Ryd( 4d) 0.00006 3.02225 24 C 1 dx2y2 Ryd( 3d) 0.00204 1.75029 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.25310 26 C 1 dz2 Ryd( 3d) 0.00099 1.53530 27 C 1 dz2 Ryd( 4d) 0.00009 3.20101 28 C 2 S Cor( 1S) 1.99959 -10.12691 29 C 2 S Val( 2S) 0.76817 -0.07370 30 C 2 S Ryd( 3S) 0.00536 0.83627 31 C 2 S Ryd( 4S) 0.00009 1.28494 32 C 2 S Ryd( 5S) 0.00004 22.14301 33 C 2 px Val( 2p) 0.74879 0.05084 34 C 2 px Ryd( 4p) 0.02130 1.15559 35 C 2 px Ryd( 3p) 0.00055 0.54525 36 C 2 px Ryd( 5p) 0.00013 2.29074 37 C 2 py Val( 2p) 0.90099 -0.00751 38 C 2 py Ryd( 4p) 0.01153 1.28851 39 C 2 py Ryd( 3p) 0.00115 0.53179 40 C 2 py Ryd( 5p) 0.00015 2.04904 41 C 2 pz Val( 2p) 0.75706 -0.06921 42 C 2 pz Ryd( 4p) 0.00244 0.85417 43 C 2 pz Ryd( 3p) 0.00019 0.41531 44 C 2 pz Ryd( 5p) 0.00034 2.25274 45 C 2 dxy Ryd( 4d) 0.00183 3.51126 46 C 2 dxy Ryd( 3d) 0.00003 2.86461 47 C 2 dxz Ryd( 4d) 0.00170 3.06677 48 C 2 dxz Ryd( 3d) 0.00002 2.36672 49 C 2 dyz Ryd( 4d) 0.00051 2.82671 50 C 2 dyz Ryd( 3d) 0.00004 2.21077 51 C 2 dx2y2 Ryd( 4d) 0.00242 3.47015 52 C 2 dx2y2 Ryd( 3d) 0.00002 3.09858 53 C 2 dz2 Ryd( 4d) 0.00027 3.05119 54 C 2 dz2 Ryd( 3d) 0.00022 2.28229 55 O 3 S Cor( 1S) 1.99977 -18.80578 56 O 3 S Val( 2S) 1.72671 -0.84567 57 O 3 S Ryd( 3S) 0.00177 0.94042 58 O 3 S Ryd( 4S) 0.00022 1.53829 59 O 3 S Ryd( 5S) 0.00000 49.64098 60 O 3 px Val( 2p) 1.65176 -0.24357 61 O 3 px Ryd( 3p) 0.00234 0.48802 62 O 3 px Ryd( 4p) 0.00010 1.34813 63 O 3 px Ryd( 5p) 0.00006 5.43815 64 O 3 py Val( 2p) 1.82030 -0.22739 65 O 3 py Ryd( 3p) 0.00391 0.50639 66 O 3 py Ryd( 4p) 0.00002 1.29284 67 O 3 py Ryd( 5p) 0.00003 5.22165 68 O 3 pz Val( 2p) 1.61673 -0.21673 69 O 3 pz Ryd( 3p) 0.00123 0.42682 70 O 3 pz Ryd( 4p) 0.00007 1.01927 71 O 3 pz Ryd( 5p) 0.00000 5.03549 72 O 3 dxy Ryd( 3d) 0.00531 1.94073 73 O 3 dxy Ryd( 4d) 0.00003 7.01403 74 O 3 dxz Ryd( 3d) 0.00341 1.61966 75 O 3 dxz Ryd( 4d) 0.00002 6.89679 76 O 3 dyz Ryd( 3d) 0.00158 1.55212 77 O 3 dyz Ryd( 4d) 0.00002 6.83227 78 O 3 dx2y2 Ryd( 3d) 0.00525 1.83195 79 O 3 dx2y2 Ryd( 4d) 0.00007 7.00399 80 O 3 dz2 Ryd( 3d) 0.00170 1.72810 81 O 3 dz2 Ryd( 4d) 0.00001 6.90798 82 O 4 S Cor( 1S) 1.99977 -18.80488 83 O 4 S Val( 2S) 1.72732 -0.84474 84 O 4 S Ryd( 3S) 0.00161 0.87638 85 O 4 S Ryd( 4S) 0.00021 1.61093 86 O 4 S Ryd( 5S) 0.00000 49.62548 87 O 4 px Val( 2p) 1.62807 -0.24476 88 O 4 px Ryd( 3p) 0.00229 0.50077 89 O 4 px Ryd( 4p) 0.00010 1.30608 90 O 4 px Ryd( 5p) 0.00007 5.47042 91 O 4 py Val( 2p) 1.83871 -0.22419 92 O 4 py Ryd( 3p) 0.00425 0.51008 93 O 4 py Ryd( 4p) 0.00003 1.28330 94 O 4 py Ryd( 5p) 0.00003 5.16407 95 O 4 pz Val( 2p) 1.62904 -0.21604 96 O 4 pz Ryd( 3p) 0.00112 0.45237 97 O 4 pz Ryd( 4p) 0.00006 1.02710 98 O 4 pz Ryd( 5p) 0.00000 5.00656 99 O 4 dxy Ryd( 3d) 0.00500 1.92301 100 O 4 dxy Ryd( 4d) 0.00004 7.01846 101 O 4 dxz Ryd( 3d) 0.00360 1.62442 102 O 4 dxz Ryd( 4d) 0.00002 6.90569 103 O 4 dyz Ryd( 3d) 0.00122 1.54975 104 O 4 dyz Ryd( 4d) 0.00002 6.82710 105 O 4 dx2y2 Ryd( 3d) 0.00549 1.85691 106 O 4 dx2y2 Ryd( 4d) 0.00006 7.00434 107 O 4 dz2 Ryd( 3d) 0.00172 1.73369 108 O 4 dz2 Ryd( 4d) 0.00001 6.91224 109 H 5 S Val( 1S) 0.80384 0.05102 110 H 5 S Ryd( 2S) 0.00091 0.63860 111 H 5 S Ryd( 3S) 0.00011 2.14428 112 H 5 px Ryd( 2p) 0.00023 2.70931 113 H 5 py Ryd( 2p) 0.00012 2.19099 114 H 5 pz Ryd( 2p) 0.00011 1.91525 115 H 6 S Val( 1S) 0.79374 0.04449 116 H 6 S Ryd( 2S) 0.00074 0.56100 117 H 6 S Ryd( 3S) 0.00010 2.21066 118 H 6 px Ryd( 2p) 0.00014 2.13051 119 H 6 py Ryd( 2p) 0.00014 2.10529 120 H 6 pz Ryd( 2p) 0.00018 2.50211 121 H 7 S Val( 1S) 0.79374 0.04449 122 H 7 S Ryd( 2S) 0.00074 0.56100 123 H 7 S Ryd( 3S) 0.00010 2.21066 124 H 7 px Ryd( 2p) 0.00014 2.13051 125 H 7 py Ryd( 2p) 0.00014 2.10529 126 H 7 pz Ryd( 2p) 0.00018 2.50211 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68743 1.99928 4.67491 0.01323 6.68743 C 2 0.77507 1.99959 3.17501 0.05033 5.22493 O 3 -0.84241 1.99977 6.81549 0.02715 8.84241 O 4 -0.84986 1.99977 6.82314 0.02695 8.84986 H 5 0.19469 0.00000 0.80384 0.00148 0.80531 H 6 0.20497 0.00000 0.79374 0.00129 0.79503 H 7 0.20497 0.00000 0.79374 0.00129 0.79503 ======================================================================= * Total * -1.00000 7.99841 23.87987 0.12172 32.00000 Natural Population -------------------------------------------------------- Core 7.99841 ( 99.9801% of 8) Valence 23.87987 ( 99.4995% of 24) Natural Minimal Basis 31.87828 ( 99.6196% of 32) Natural Rydberg Basis 0.12172 ( 0.3804% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.77)2p( 2.41)3S( 0.01)4p( 0.04)4d( 0.01) O 3 [core]2S( 1.73)2p( 5.09)3p( 0.01)3d( 0.02) O 4 [core]2S( 1.73)2p( 5.10)3p( 0.01)3d( 0.02) H 5 1S( 0.80) H 6 1S( 0.79) H 7 1S( 0.79) 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 31.33350 0.66650 4 7 0 5 1 1 0.44 2(2) 1.90 31.32627 0.67373 4 7 0 5 1 1 0.45 3(3) 1.90 31.33350 0.66650 4 7 0 5 1 1 0.44 4(1) 1.80 31.33350 0.66650 4 7 0 5 1 1 0.44 5(2) 1.80 31.32627 0.67373 4 7 0 5 1 1 0.45 6(3) 1.80 31.33350 0.66650 4 7 0 5 1 1 0.44 7(1) 1.70 31.33350 0.66650 4 7 0 5 1 1 0.44 8(2) 1.70 31.32627 0.67373 4 7 0 5 1 1 0.45 9(3) 1.70 31.33350 0.66650 4 7 0 5 1 1 0.44 10(1) 1.60 30.96400 1.03600 4 6 0 6 0 1 0.45 11(2) 1.60 30.96400 1.03600 4 6 0 6 0 1 0.45 12(1) 1.50 30.96400 1.03600 4 6 0 6 0 1 0.45 13(2) 1.50 30.96400 1.03600 4 6 0 6 0 1 0.45 14(1) 1.90 31.33350 0.66650 4 7 0 5 1 1 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99840 ( 99.980% of 8) Valence Lewis 23.33509 ( 97.230% of 24) ================== ============================ Total Lewis 31.33350 ( 97.917% of 32) ----------------------------------------------------- Valence non-Lewis 0.59617 ( 1.863% of 32) Rydberg non-Lewis 0.07034 ( 0.220% of 32) ================== ============================ Total non-Lewis 0.66650 ( 2.083% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99275) BD ( 1) C 1 - C 2 ( 53.22%) 0.7295* C 1 s( 27.51%)p 2.63( 72.34%)d 0.01( 0.15%) 0.0002 0.5245 -0.0026 -0.0016 0.0009 -0.0076 0.0040 0.0003 0.0013 0.8504 -0.0032 -0.0066 -0.0060 -0.0000 -0.0000 0.0000 -0.0000 -0.0038 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0364 0.0031 -0.0127 -0.0029 ( 46.78%) 0.6839* C 2 s( 34.35%)p 1.91( 65.59%)d 0.00( 0.06%) 0.0001 0.5846 0.0416 0.0038 0.0015 0.0329 0.0018 0.0003 -0.0009 -0.8090 -0.0021 0.0172 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0011 0.0002 0.0095 2. (1.99195) BD ( 1) C 1 - H 5 ( 59.86%) 0.7737* C 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 0.4986 -0.0002 0.0003 -0.0001 0.8127 0.0007 0.0007 0.0007 -0.2998 0.0075 -0.0051 -0.0020 -0.0000 -0.0000 0.0000 -0.0000 -0.0160 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0182 0.0059 -0.0146 -0.0035 ( 40.14%) 0.6336* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 -0.0000 -0.0142 0.0048 0.0000 3. (1.98128) BD ( 1) C 1 - H 6 ( 60.11%) 0.7753* C 1 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.10%) -0.0001 0.4878 -0.0008 0.0011 -0.0003 -0.4112 -0.0018 0.0001 0.0000 -0.3042 0.0092 -0.0038 -0.0012 0.7066 0.0027 -0.0004 0.0019 0.0092 0.0014 -0.0225 -0.0030 -0.0108 -0.0046 0.0026 0.0014 0.0143 0.0033 ( 39.89%) 0.6316* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 0.0072 0.0046 -0.0114 4. (1.98128) BD ( 1) C 1 - H 7 ( 60.11%) 0.7753* C 1 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.10%) -0.0001 0.4878 -0.0008 0.0011 -0.0003 -0.4112 -0.0018 0.0001 0.0000 -0.3042 0.0092 -0.0038 -0.0012 -0.7066 -0.0027 0.0004 -0.0019 0.0092 0.0014 0.0225 0.0030 0.0108 0.0046 0.0026 0.0014 0.0143 0.0033 ( 39.89%) 0.6316* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 0.0072 0.0046 0.0114 5. (1.99725) BD ( 1) C 2 - O 3 ( 34.50%) 0.5873* C 2 s( 32.92%)p 2.03( 66.98%)d 0.00( 0.10%) 0.0001 0.5731 -0.0269 -0.0036 -0.0015 0.6874 0.0403 -0.0077 -0.0054 0.4402 0.0419 -0.0011 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0244 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0021 -0.0121 0.0073 ( 65.50%) 0.8093* O 3 s( 38.54%)p 1.58( 61.00%)d 0.01( 0.46%) 0.0000 0.6206 -0.0125 0.0052 -0.0002 -0.6786 0.0271 -0.0031 0.0031 -0.3855 0.0121 -0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0509 0.0033 0.0000 0.0000 0.0000 0.0000 0.0322 0.0019 -0.0315 -0.0025 6. (1.99116) BD ( 2) C 2 - O 3 ( 23.07%) 0.4803* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0513 0.0152 0.0195 0.0000 0.0000 0.0372 0.0050 0.0200 0.0021 0.0000 0.0000 0.0000 0.0000 ( 76.93%) 0.8771* O 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0035 -0.0052 -0.0004 0.0000 0.0000 -0.0460 -0.0004 -0.0291 0.0004 0.0000 0.0000 0.0000 0.0000 7. (1.99696) BD ( 1) C 2 - O 4 ( 34.49%) 0.5873* C 2 s( 32.79%)p 2.05( 67.11%)d 0.00( 0.10%) 0.0001 0.5720 -0.0255 -0.0031 -0.0012 -0.7223 -0.0428 0.0075 0.0059 0.3820 0.0391 0.0004 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0035 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0019 -0.0131 0.0047 ( 65.51%) 0.8094* O 4 s( 38.47%)p 1.59( 61.07%)d 0.01( 0.46%) 0.0000 0.6200 -0.0141 0.0045 -0.0001 0.7085 -0.0281 0.0032 -0.0034 -0.3283 0.0096 -0.0024 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0396 0.0026 -0.0319 -0.0024 8. (1.99928) 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 9. (1.99959) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 10. (1.99977) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 11. (1.99977) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 12. (1.97902) LP ( 1) O 3 s( 61.41%)p 0.63( 38.53%)d 0.00( 0.06%) -0.0004 0.7836 0.0080 -0.0029 0.0001 0.5463 -0.0072 0.0014 0.0035 0.2945 -0.0039 0.0008 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0001 0.0136 0.0005 13. (1.90747) LP ( 2) O 3 s( 0.02%)p99.99( 99.74%)d 9.46( 0.23%) 0.0001 0.0108 0.0101 0.0051 0.0000 -0.4857 -0.0115 -0.0013 0.0007 0.8725 0.0143 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0008 0.0000 0.0000 0.0000 0.0000 0.0423 -0.0025 -0.0001 0.0002 14. (1.97937) LP ( 1) O 4 s( 61.49%)p 0.63( 38.45%)d 0.00( 0.06%) -0.0004 0.7841 0.0088 -0.0024 0.0001 -0.5658 0.0078 -0.0017 -0.0037 0.2535 -0.0032 0.0009 0.0018 0.0000 0.0000 0.0000 0.0000 0.0150 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0002 0.0135 0.0004 15. (1.90285) LP ( 2) O 4 s( 0.02%)p99.99( 99.75%)d14.96( 0.24%) 0.0001 0.0062 0.0097 0.0051 -0.0000 0.4154 0.0121 0.0010 -0.0008 0.9080 0.0158 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0290 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0391 -0.0026 0.0002 0.0001 16. (1.63375) LP ( 3) O 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0019 -0.0048 -0.0001 0.0000 0.0000 0.0469 -0.0003 -0.0256 0.0010 0.0000 0.0000 0.0000 0.0000 17. (0.00279) RY*( 1) C 1 s( 9.49%)p 8.94( 84.90%)d 0.59( 5.61%) -0.0000 -0.0047 0.3064 -0.0321 -0.0036 0.0041 0.7862 0.0731 -0.0795 0.0014 0.4626 0.0377 0.0611 0.0000 0.0000 -0.0000 0.0000 0.1984 -0.0973 -0.0000 -0.0000 -0.0000 -0.0000 -0.0625 0.0430 0.0256 0.0291 18. (0.00257) RY*( 2) C 1 s( 25.61%)p 2.64( 67.56%)d 0.27( 6.83%) -0.0000 -0.0053 0.5060 0.0076 -0.0016 -0.0039 -0.5024 -0.0510 0.0574 0.0099 0.6402 -0.0245 0.0823 0.0000 0.0000 -0.0000 0.0000 -0.1966 0.1115 -0.0000 -0.0000 -0.0000 -0.0000 0.0428 -0.0018 -0.0785 0.0961 19. (0.00098) RY*( 3) C 1 s( 1.09%)p13.00( 14.20%)d77.57( 84.71%) -0.0000 0.0012 0.0492 0.0920 0.0064 0.0161 -0.2944 0.1679 -0.1383 0.0075 0.0244 -0.0840 -0.0050 0.0000 0.0000 -0.0000 0.0000 0.8771 -0.2099 -0.0000 -0.0000 -0.0000 -0.0000 0.0725 -0.0792 -0.0788 0.1268 20. (0.00088) RY*( 4) C 1 s( 0.00%)p 1.00( 36.06%)d 1.77( 63.94%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0081 0.5738 -0.1144 0.1347 -0.0000 -0.0000 0.5719 -0.3696 -0.4126 0.0748 -0.0000 -0.0000 -0.0000 -0.0000 21. (0.00021) RY*( 5) C 1 s( 9.72%)p 4.61( 44.80%)d 4.68( 45.47%) -0.0000 -0.0011 0.0822 0.3001 0.0203 -0.0192 0.1532 -0.0466 -0.0489 0.0111 -0.0950 -0.6391 -0.0446 -0.0000 -0.0000 0.0000 -0.0000 -0.1657 -0.1019 0.0000 0.0000 0.0000 0.0000 0.5036 -0.1018 -0.3782 0.0996 22. (0.00020) RY*( 6) C 1 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0264 0.1310 0.3808 -0.0509 -0.0000 -0.0000 0.4464 -0.0905 0.7824 0.1223 -0.0000 -0.0000 -0.0000 -0.0000 23. (0.00014) RY*( 7) C 1 s( 23.50%)p 2.00( 47.09%)d 1.25( 29.41%) 0.0000 0.0053 0.4666 0.1233 0.0452 -0.0014 0.0256 -0.0043 -0.0147 -0.0220 -0.4564 0.0086 0.5111 -0.0000 -0.0000 0.0000 -0.0000 -0.0148 0.0384 0.0000 0.0000 0.0000 0.0000 -0.4230 0.0658 -0.2887 0.1607 24. (0.00001) RY*( 8) C 1 s( 12.83%)p 4.26( 54.67%)d 2.53( 32.50%) 25. (0.00000) RY*( 9) C 1 s( 30.56%)p 2.07( 63.26%)d 0.20( 6.18%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 55.97%)d 0.79( 44.03%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 83.68%)d 0.19( 16.32%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 29. (0.00000) RY*(13) C 1 s( 99.80%)p 0.00( 0.13%)d 0.00( 0.07%) 30. (0.00000) RY*(14) C 1 s( 0.88%)p 4.18( 3.70%)d99.99( 95.42%) 31. (0.00000) RY*(15) C 1 s( 3.47%)p 5.97( 20.74%)d21.81( 75.79%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 7.92%)d11.63( 92.08%) 33. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 95.91%)d 0.04( 4.09%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 35. (0.00000) RY*(19) C 1 s( 0.07%)p99.99( 97.39%)d37.74( 2.54%) 36. (0.00000) RY*(20) C 1 s( 0.18%)p 5.62( 0.99%)d99.99( 98.83%) 37. (0.00000) RY*(21) C 1 s( 80.45%)p 0.04( 3.17%)d 0.20( 16.37%) 38. (0.00000) RY*(22) C 1 s( 2.37%)p 0.74( 1.76%)d40.53( 95.87%) 39. (0.02049) RY*( 1) C 2 s( 0.02%)p99.99( 99.30%)d40.71( 0.68%) 0.0000 0.0016 0.0122 0.0039 0.0002 0.0604 -0.9920 -0.0520 -0.0289 0.0020 -0.0415 -0.0020 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0773 0.0275 -0.0000 -0.0000 -0.0000 -0.0000 0.0106 -0.0005 -0.0005 -0.0019 40. (0.01420) RY*( 2) C 2 s( 21.04%)p 3.49( 73.45%)d 0.26( 5.51%) -0.0000 0.0415 0.4565 -0.0027 -0.0168 -0.0028 0.0403 0.0049 -0.0044 0.0641 -0.8449 0.1007 -0.0682 -0.0000 -0.0000 -0.0000 -0.0000 -0.0244 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.2260 0.0272 0.0383 0.0353 41. (0.00300) RY*( 3) C 2 s( 12.14%)p 2.48( 30.16%)d 4.75( 57.69%) 0.0000 0.0065 0.3164 -0.1457 0.0075 -0.0006 0.0098 -0.0159 0.0217 -0.0122 -0.1070 -0.5342 0.0618 0.0000 0.0000 0.0000 0.0000 0.0912 -0.0008 0.0000 0.0000 0.0000 0.0000 0.7210 -0.0060 -0.1649 -0.1470 42. (0.00282) RY*( 4) C 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 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 -0.0387 0.0107 0.0144 -0.0074 0.0000 0.0000 0.9884 0.1172 0.0825 0.0256 0.0000 0.0000 0.0000 0.0000 43. (0.00181) RY*( 5) C 2 s( 0.01%)p99.99( 25.74%)d99.99( 74.25%) -0.0000 0.0003 -0.0055 0.0096 -0.0000 -0.0301 -0.0475 -0.4941 0.0971 -0.0008 -0.0006 -0.0028 -0.0252 0.0000 0.0000 0.0000 0.0000 0.8533 -0.0406 0.0000 0.0000 0.0000 0.0000 -0.1112 0.0004 0.0113 0.0151 44. (0.00103) RY*( 6) C 2 s( 0.00%)p 1.00( 64.28%)d 0.56( 35.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0515 0.7519 0.1321 -0.2396 0.0000 0.0000 0.0450 -0.0235 -0.5657 -0.1859 0.0000 0.0000 0.0000 0.0000 45. (0.00020) RY*( 7) C 2 s( 66.03%)p 0.40( 26.72%)d 0.11( 7.25%) -0.0000 -0.0188 0.7892 -0.0373 -0.1888 0.0004 -0.0107 -0.0319 0.0902 0.0342 0.4954 0.0595 0.0881 0.0000 0.0000 0.0000 0.0000 -0.0517 0.0149 0.0000 0.0000 0.0000 0.0000 -0.2438 -0.0329 -0.0761 0.0575 46. (0.00014) RY*( 8) C 2 s( 21.66%)p 2.29( 49.68%)d 1.32( 28.66%) 0.0000 -0.0080 0.1805 -0.1595 0.3981 0.0008 0.0040 -0.0601 0.0303 0.0031 0.0893 0.6229 -0.3103 0.0000 0.0000 0.0000 0.0000 0.0123 0.0165 0.0000 0.0000 0.0000 0.0000 0.4321 0.2081 0.2354 -0.0273 47. (0.00007) RY*( 9) C 2 s( 6.54%)p10.95( 71.63%)d 3.34( 21.83%) 48. (0.00002) RY*(10) C 2 s( 4.12%)p16.84( 69.44%)d 6.41( 26.44%) 49. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 97.80%)d 0.02( 2.20%) 51. (0.00000) RY*(13) C 2 s( 84.38%)p 0.13( 10.97%)d 0.06( 4.66%) 52. (0.00000) RY*(14) C 2 s( 0.65%)p 9.34( 6.05%)d99.99( 93.30%) 53. (0.00000) RY*(15) C 2 s( 3.07%)p29.85( 91.72%)d 1.70( 5.21%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 55. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 36.33%)d 1.75( 63.67%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 2.27%)d43.14( 97.73%) 57. (0.00001) RY*(19) C 2 s( 76.81%)p 0.17( 13.12%)d 0.13( 10.07%) 58. (0.00000) RY*(20) C 2 s( 1.12%)p 3.19( 3.58%)d84.80( 95.29%) 59. (0.00000) RY*(21) C 2 s( 2.20%)p 5.76( 12.67%)d38.70( 85.13%) 60. (0.00000) RY*(22) C 2 s( 0.14%)p99.99( 16.10%)d99.99( 83.76%) 61. (0.00476) RY*( 1) O 3 s( 15.20%)p 5.49( 83.40%)d 0.09( 1.39%) -0.0000 0.0009 0.3852 0.0602 -0.0023 0.0069 -0.3646 -0.0963 -0.0139 -0.0222 0.8302 -0.0307 -0.0295 0.0000 0.0000 0.0000 0.0000 -0.0444 0.0471 0.0000 0.0000 0.0000 0.0000 0.0254 -0.0887 -0.0349 0.0044 62. (0.00139) RY*( 2) O 3 s( 0.00%)p 1.00( 93.86%)d 0.07( 6.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9596 0.1318 0.0197 0.0000 0.0000 0.0406 0.1171 -0.1836 0.1113 0.0000 0.0000 0.0000 0.0000 63. (0.00086) RY*( 3) O 3 s( 45.46%)p 0.80( 36.58%)d 0.39( 17.95%) -0.0000 -0.0010 0.6428 -0.2035 -0.0045 0.0031 0.5740 -0.0855 -0.0953 -0.0173 -0.0690 0.0745 -0.0964 0.0000 0.0000 0.0000 0.0000 -0.3284 0.0206 0.0000 0.0000 0.0000 0.0000 0.2639 0.0041 0.0335 -0.0220 64. (0.00035) RY*( 4) O 3 s( 33.50%)p 1.52( 51.09%)d 0.46( 15.41%) -0.0000 0.0158 0.4657 0.3432 0.0109 -0.0374 -0.5021 0.1365 -0.1247 -0.0224 -0.4595 -0.0803 -0.0712 0.0000 0.0000 0.0000 0.0000 -0.2855 0.0209 0.0000 0.0000 0.0000 0.0000 -0.2483 0.0601 -0.0817 0.0165 65. (0.00017) RY*( 5) O 3 s( 4.14%)p 3.39( 14.04%)d19.75( 81.82%) 0.0000 -0.0032 -0.1241 0.1612 0.0018 0.0302 -0.2781 0.1486 0.1104 -0.0297 -0.1158 0.1024 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.1303 0.1492 0.0000 0.0000 0.0000 0.0000 0.8501 -0.2085 0.0957 -0.0601 66. (0.00008) RY*( 6) O 3 s( 0.00%)p 1.00( 27.61%)d 2.62( 72.39%) 67. (0.00007) RY*( 7) O 3 s( 19.35%)p 1.29( 24.96%)d 2.88( 55.69%) 68. (0.00000) RY*( 8) O 3 s( 0.29%)p99.99( 97.79%)d 6.67( 1.92%) 69. (0.00000) RY*( 9) O 3 s( 1.29%)p75.75( 98.08%)d 0.48( 0.62%) 70. (0.00001) RY*(10) O 3 s( 19.02%)p 3.82( 72.69%)d 0.44( 8.28%) 71. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 31.02%)d 2.22( 68.98%) 72. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 73. (0.00001) RY*(13) O 3 s( 22.34%)p 0.77( 17.20%)d 2.71( 60.46%) 74. (0.00000) RY*(14) O 3 s( 0.50%)p 1.07( 0.54%)d99.99( 98.96%) 75. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 44.74%)d 1.23( 55.26%) 76. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 1.76%)d55.72( 98.24%) 77. (0.00000) RY*(17) O 3 s( 2.45%)p38.90( 95.48%)d 0.84( 2.07%) 78. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 1.42%)d69.63( 98.58%) 79. (0.00000) RY*(19) O 3 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 80. (0.00000) RY*(20) O 3 s( 0.20%)p 8.78( 1.73%)d99.99( 98.08%) 81. (0.00000) RY*(21) O 3 s( 36.29%)p 0.19( 6.86%)d 1.57( 56.84%) 82. (0.00000) RY*(22) O 3 s( 0.03%)p 9.27( 0.24%)d99.99( 99.74%) 83. (0.00475) RY*( 1) O 4 s( 11.30%)p 7.72( 87.28%)d 0.13( 1.42%) -0.0000 0.0011 0.3310 0.0589 -0.0020 -0.0056 0.3145 0.0953 0.0156 -0.0235 0.8735 -0.0211 -0.0248 0.0000 0.0000 0.0000 0.0000 0.0419 -0.0604 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0827 -0.0373 0.0051 84. (0.00124) RY*( 2) O 4 s( 0.00%)p 1.00( 90.65%)d 0.10( 9.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9425 0.1342 0.0155 0.0000 0.0000 -0.0662 -0.1194 -0.2473 0.1169 0.0000 0.0000 0.0000 0.0000 85. (0.00086) RY*( 3) O 4 s( 38.31%)p 1.01( 38.82%)d 0.60( 22.87%) -0.0000 -0.0010 0.5823 -0.2097 -0.0038 -0.0031 -0.5867 0.1322 0.0965 -0.0185 -0.0417 0.0680 -0.1025 -0.0000 -0.0000 -0.0000 -0.0000 0.4145 -0.0422 -0.0000 -0.0000 -0.0000 -0.0000 0.2322 -0.0080 0.0254 -0.0229 86. (0.00035) RY*( 4) O 4 s( 40.16%)p 1.17( 47.04%)d 0.32( 12.80%) -0.0000 0.0152 0.5252 0.3543 0.0073 0.0371 0.5056 -0.1521 0.1335 -0.0226 -0.4005 -0.0873 -0.0619 0.0000 0.0000 0.0000 0.0000 0.2633 -0.0146 0.0000 0.0000 0.0000 0.0000 -0.2255 0.0546 -0.0672 0.0103 87. (0.00011) RY*( 5) O 4 s( 20.67%)p 0.34( 6.99%)d 3.50( 72.34%) 0.0000 -0.0095 -0.1805 0.4171 0.0018 -0.0428 0.0541 -0.1948 -0.1158 -0.0201 -0.0285 -0.1021 -0.0462 0.0000 0.0000 0.0000 0.0000 0.1860 -0.2577 0.0000 0.0000 0.0000 0.0000 0.7556 -0.1596 -0.1548 -0.0455 88. (0.00009) RY*( 6) O 4 s( 0.00%)p 1.00( 7.44%)d12.44( 92.56%) 89. (0.00006) RY*( 7) O 4 s( 10.56%)p 2.91( 30.67%)d 5.57( 58.77%) 90. (0.00000) RY*( 8) O 4 s( 0.89%)p99.99( 98.33%)d 0.88( 0.78%) 91. (0.00000) RY*( 9) O 4 s( 43.67%)p 0.45( 19.62%)d 0.84( 36.71%) 92. (0.00001) RY*(10) O 4 s( 12.78%)p 5.81( 74.32%)d 1.01( 12.90%) 93. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 94. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 95. (0.00000) RY*(13) O 4 s( 4.70%)p19.81( 93.08%)d 0.47( 2.22%) 96. (0.00000) RY*(14) O 4 s( 1.25%)p 0.43( 0.53%)d78.37( 98.21%) 97. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 98. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 2.22%)d44.05( 97.78%) 99. (0.00000) RY*(17) O 4 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.01%) 100. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 101. (0.00001) RY*(19) O 4 s( 0.59%)p99.99( 98.94%)d 0.80( 0.47%) 102. (0.00000) RY*(20) O 4 s( 0.70%)p 2.31( 1.62%)d99.99( 97.68%) 103. (0.00000) RY*(21) O 4 s( 14.50%)p 0.23( 3.39%)d 5.66( 82.10%) 104. (0.00000) RY*(22) O 4 s( 0.01%)p 1.00( 0.04%)d99.99( 99.95%) 105. (0.00093) RY*( 1) H 5 s( 97.24%)p 0.03( 2.76%) -0.0035 0.9861 -0.0006 -0.1401 0.0892 0.0000 106. (0.00011) RY*( 2) H 5 s( 80.14%)p 0.25( 19.86%) 0.0006 -0.0116 0.8951 0.1758 0.4095 0.0000 107. (0.00011) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 108. (0.00009) RY*( 4) H 5 s( 19.22%)p 4.20( 80.78%) 109. (0.00004) RY*( 5) H 5 s( 3.43%)p28.18( 96.57%) 110. (0.00077) RY*( 1) H 6 s( 95.53%)p 0.05( 4.47%) -0.0033 0.9774 -0.0003 0.0584 0.1306 -0.1558 111. (0.00013) RY*( 2) H 6 s( 15.10%)p 5.62( 84.90%) -0.0006 -0.0763 0.3810 -0.1861 0.8821 0.1906 112. (0.00011) RY*( 3) H 6 s( 8.96%)p10.16( 91.04%) 0.0002 0.0414 0.2964 0.8054 -0.0642 0.5076 113. (0.00009) RY*( 4) H 6 s( 75.95%)p 0.32( 24.05%) 114. (0.00003) RY*( 5) H 6 s( 4.49%)p21.27( 95.51%) 115. (0.00077) RY*( 1) H 7 s( 95.53%)p 0.05( 4.47%) -0.0033 0.9774 -0.0003 0.0584 0.1306 0.1558 116. (0.00013) RY*( 2) H 7 s( 15.10%)p 5.62( 84.90%) -0.0006 -0.0763 0.3810 -0.1861 0.8821 -0.1906 117. (0.00011) RY*( 3) H 7 s( 8.96%)p10.16( 91.04%) 0.0002 0.0414 0.2964 0.8054 -0.0642 -0.5076 118. (0.00009) RY*( 4) H 7 s( 75.95%)p 0.32( 24.05%) 119. (0.00003) RY*( 5) H 7 s( 4.49%)p21.27( 95.51%) 120. (0.08058) BD*( 1) C 1 - C 2 ( 46.78%) 0.6839* C 1 s( 27.51%)p 2.63( 72.34%)d 0.01( 0.15%) -0.0002 -0.5245 0.0026 0.0016 -0.0009 0.0076 -0.0040 -0.0003 -0.0013 -0.8504 0.0032 0.0066 0.0060 0.0000 0.0000 -0.0000 0.0000 0.0038 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0364 -0.0031 0.0127 0.0029 ( 53.22%) -0.7295* C 2 s( 34.35%)p 1.91( 65.59%)d 0.00( 0.06%) -0.0001 -0.5846 -0.0416 -0.0038 -0.0015 -0.0329 -0.0018 -0.0003 0.0009 0.8090 0.0021 -0.0172 -0.0040 -0.0000 -0.0000 -0.0000 -0.0000 0.0020 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0222 -0.0011 -0.0002 -0.0095 121. (0.00740) BD*( 1) C 1 - H 5 ( 40.14%) 0.6336* C 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 -0.4986 0.0002 -0.0003 0.0001 -0.8127 -0.0007 -0.0007 -0.0007 0.2998 -0.0075 0.0051 0.0020 0.0000 0.0000 -0.0000 0.0000 0.0160 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0059 0.0146 0.0035 ( 59.86%) -0.7737* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 0.0000 0.0142 -0.0048 -0.0000 122. (0.00598) BD*( 1) C 1 - H 6 ( 39.89%) 0.6316* C 1 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.10%) 0.0001 -0.4878 0.0008 -0.0011 0.0003 0.4112 0.0018 -0.0001 -0.0000 0.3042 -0.0092 0.0038 0.0012 -0.7066 -0.0027 0.0004 -0.0019 -0.0092 -0.0014 0.0225 0.0030 0.0108 0.0046 -0.0026 -0.0014 -0.0143 -0.0033 ( 60.11%) -0.7753* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 -0.0072 -0.0046 0.0114 123. (0.00598) BD*( 1) C 1 - H 7 ( 39.89%) 0.6316* C 1 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.10%) 0.0001 -0.4878 0.0008 -0.0011 0.0003 0.4112 0.0018 -0.0001 -0.0000 0.3042 -0.0092 0.0038 0.0012 0.7066 0.0027 -0.0004 0.0019 -0.0092 -0.0014 -0.0225 -0.0030 -0.0108 -0.0046 -0.0026 -0.0014 -0.0143 -0.0033 ( 60.11%) -0.7753* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 -0.0072 -0.0046 -0.0114 124. (0.05393) BD*( 1) C 2 - O 3 ( 65.50%) 0.8093* C 2 s( 32.92%)p 2.03( 66.98%)d 0.00( 0.10%) 0.0001 0.5731 -0.0269 -0.0036 -0.0015 0.6874 0.0403 -0.0077 -0.0054 0.4402 0.0419 -0.0011 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0244 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0021 -0.0121 0.0073 ( 34.50%) -0.5873* O 3 s( 38.54%)p 1.58( 61.00%)d 0.01( 0.46%) 0.0000 0.6206 -0.0125 0.0052 -0.0002 -0.6786 0.0271 -0.0031 0.0031 -0.3855 0.0121 -0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0509 0.0033 0.0000 0.0000 0.0000 0.0000 0.0322 0.0019 -0.0315 -0.0025 125. (0.38886) BD*( 2) C 2 - O 3 ( 76.93%) 0.8771* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0513 0.0152 0.0195 0.0000 0.0000 0.0372 0.0050 0.0200 0.0021 0.0000 0.0000 0.0000 0.0000 ( 23.07%) -0.4803* O 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0035 -0.0052 -0.0004 0.0000 0.0000 -0.0460 -0.0004 -0.0291 0.0004 0.0000 0.0000 0.0000 0.0000 126. (0.05344) BD*( 1) C 2 - O 4 ( 65.51%) 0.8094* C 2 s( 32.79%)p 2.05( 67.11%)d 0.00( 0.10%) 0.0001 0.5720 -0.0255 -0.0031 -0.0012 -0.7223 -0.0428 0.0075 0.0059 0.3820 0.0391 0.0004 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0035 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0019 -0.0131 0.0047 ( 34.49%) -0.5873* O 4 s( 38.47%)p 1.59( 61.07%)d 0.01( 0.46%) 0.0000 0.6200 -0.0141 0.0045 -0.0001 0.7085 -0.0281 0.0032 -0.0034 -0.3283 0.0096 -0.0024 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0396 0.0026 -0.0319 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 91.7 90.0 90.1 1.6 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 29.4 90.0 33.8 4.4 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 29.4 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 4 90.0 155.4 90.0 150.9 4.5 -- -- -- 12. LP ( 1) O 3 -- -- 90.0 28.3 -- -- -- -- 13. LP ( 2) O 3 -- -- 90.0 119.3 -- -- -- -- 14. LP ( 1) O 4 -- -- 90.0 155.8 -- -- -- -- 15. LP ( 2) O 4 -- -- 90.0 65.2 -- -- -- -- 16. LP ( 3) O 4 -- -- 0.0 0.0 -- -- -- -- 125. BD*( 2) C 2 - O 3 90.0 29.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 40. RY*( 2) C 2 0.92 1.83 0.037 1. BD ( 1) C 1 - C 2 / 61. RY*( 1) O 3 1.58 1.30 0.040 1. BD ( 1) C 1 - C 2 / 83. RY*( 1) O 4 1.65 1.29 0.041 2. BD ( 1) C 1 - H 5 / 40. RY*( 2) C 2 0.59 1.74 0.029 2. BD ( 1) C 1 - H 5 /126. BD*( 1) C 2 - O 4 3.58 1.07 0.056 3. BD ( 1) C 1 - H 6 / 40. RY*( 2) C 2 0.59 1.73 0.029 3. BD ( 1) C 1 - H 6 /124. BD*( 1) C 2 - O 3 1.66 1.07 0.038 3. BD ( 1) C 1 - H 6 /125. BD*( 2) C 2 - O 3 3.85 0.52 0.044 4. BD ( 1) C 1 - H 7 / 40. RY*( 2) C 2 0.59 1.73 0.029 4. BD ( 1) C 1 - H 7 /124. BD*( 1) C 2 - O 3 1.66 1.07 0.038 4. BD ( 1) C 1 - H 7 /125. BD*( 2) C 2 - O 3 3.85 0.52 0.044 5. BD ( 1) C 2 - O 3 / 17. RY*( 1) C 1 0.50 1.77 0.027 5. BD ( 1) C 2 - O 3 / 39. RY*( 1) C 2 0.87 2.14 0.039 5. BD ( 1) C 2 - O 3 / 40. RY*( 2) C 2 0.55 2.21 0.031 5. BD ( 1) C 2 - O 3 /126. BD*( 1) C 2 - O 4 1.02 1.54 0.036 6. BD ( 2) C 2 - O 3 / 84. RY*( 2) O 4 0.79 1.12 0.027 6. BD ( 2) C 2 - O 3 /122. BD*( 1) C 1 - H 6 1.26 0.73 0.027 6. BD ( 2) C 2 - O 3 /123. BD*( 1) C 1 - H 7 1.26 0.73 0.027 6. BD ( 2) C 2 - O 3 /125. BD*( 2) C 2 - O 3 1.81 0.35 0.025 7. BD ( 1) C 2 - O 4 / 39. RY*( 1) C 2 0.81 2.14 0.037 7. BD ( 1) C 2 - O 4 / 40. RY*( 2) C 2 0.55 2.21 0.031 7. BD ( 1) C 2 - O 4 /121. BD*( 1) C 1 - H 5 0.55 1.38 0.025 7. BD ( 1) C 2 - O 4 /124. BD*( 1) C 2 - O 3 1.00 1.54 0.036 8. CR ( 1) C 1 / 40. RY*( 2) C 2 1.05 11.26 0.097 8. CR ( 1) C 1 / 45. RY*( 7) C 2 0.76 12.82 0.088 10. CR ( 1) O 3 / 39. RY*( 1) C 2 4.05 19.99 0.255 10. CR ( 1) O 3 / 40. RY*( 2) C 2 1.78 20.05 0.169 10. CR ( 1) O 3 /126. BD*( 1) C 2 - O 4 0.75 19.39 0.109 11. CR ( 1) O 4 / 39. RY*( 1) C 2 3.94 19.99 0.252 11. CR ( 1) O 4 / 40. RY*( 2) C 2 1.83 20.05 0.172 11. CR ( 1) O 4 /124. BD*( 1) C 2 - O 3 0.74 19.39 0.109 12. LP ( 1) O 3 / 39. RY*( 1) C 2 11.58 1.85 0.131 12. LP ( 1) O 3 / 40. RY*( 2) C 2 4.36 1.92 0.082 12. LP ( 1) O 3 / 47. RY*( 9) C 2 0.61 3.28 0.040 12. LP ( 1) O 3 / 53. RY*( 15) C 2 0.97 2.74 0.046 12. LP ( 1) O 3 / 63. RY*( 3) O 3 0.53 1.51 0.025 12. LP ( 1) O 3 /120. BD*( 1) C 1 - C 2 1.88 1.06 0.040 12. LP ( 1) O 3 /126. BD*( 1) C 2 - O 4 2.39 1.25 0.049 13. LP ( 2) O 3 / 40. RY*( 2) C 2 0.89 1.47 0.033 13. LP ( 2) O 3 / 41. RY*( 3) C 2 0.69 2.39 0.037 13. LP ( 2) O 3 / 43. RY*( 5) C 2 0.59 2.74 0.037 13. LP ( 2) O 3 /120. BD*( 1) C 1 - C 2 16.32 0.61 0.089 13. LP ( 2) O 3 /126. BD*( 1) C 2 - O 4 20.87 0.80 0.117 14. LP ( 1) O 4 / 39. RY*( 1) C 2 11.16 1.85 0.128 14. LP ( 1) O 4 / 40. RY*( 2) C 2 4.44 1.92 0.082 14. LP ( 1) O 4 / 47. RY*( 9) C 2 1.02 3.28 0.052 14. LP ( 1) O 4 /120. BD*( 1) C 1 - C 2 1.84 1.05 0.040 14. LP ( 1) O 4 /124. BD*( 1) C 2 - O 3 2.26 1.25 0.048 15. LP ( 2) O 4 / 40. RY*( 2) C 2 0.94 1.47 0.034 15. LP ( 2) O 4 / 41. RY*( 3) C 2 0.87 2.39 0.042 15. LP ( 2) O 4 / 64. RY*( 4) O 3 0.52 1.64 0.027 15. LP ( 2) O 4 /120. BD*( 1) C 1 - C 2 15.87 0.61 0.088 15. LP ( 2) O 4 /121. BD*( 1) C 1 - H 5 1.15 0.64 0.025 15. LP ( 2) O 4 /124. BD*( 1) C 2 - O 3 20.77 0.80 0.117 16. LP ( 3) O 4 / 42. RY*( 4) C 2 1.46 3.13 0.067 16. LP ( 3) O 4 / 55. RY*( 17) C 2 0.59 2.34 0.037 16. LP ( 3) O 4 /125. BD*( 2) C 2 - O 3 108.56 0.25 0.148 125. BD*( 2) C 2 - O 3 / 42. RY*( 4) C 2 1.41 2.88 0.129 125. BD*( 2) C 2 - O 3 / 55. RY*( 17) C 2 0.59 2.08 0.071 125. BD*( 2) C 2 - O 3 / 62. RY*( 2) O 3 0.89 0.70 0.051 125. BD*( 2) C 2 - O 3 / 71. RY*( 11) O 3 0.83 1.32 0.067 125. BD*( 2) C 2 - O 3 / 84. RY*( 2) O 4 0.70 0.76 0.047 125. BD*( 2) C 2 - O 3 /122. BD*( 1) C 1 - H 6 1.55 0.38 0.049 125. BD*( 2) C 2 - O 3 /123. BD*( 1) C 1 - H 7 1.55 0.38 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2) 1. BD ( 1) C 1 - C 2 1.99275 -0.58602 83(v),61(v),40(g) 2. BD ( 1) C 1 - H 5 1.99195 -0.48811 126(v),40(v) 3. BD ( 1) C 1 - H 6 1.98128 -0.48668 125(v),124(v),40(v) 4. BD ( 1) C 1 - H 7 1.98128 -0.48668 125(v),124(v),40(v) 5. BD ( 1) C 2 - O 3 1.99725 -0.96073 126(g),39(g),40(g) 6. BD ( 2) C 2 - O 3 1.99116 -0.32133 125(g),122(v),123(v),84(v) 7. BD ( 1) C 2 - O 4 1.99696 -0.95789 124(g),39(g),40(g),121(v) 8. CR ( 1) C 1 1.99928 -10.00771 40(v),45(v) 9. CR ( 1) C 2 1.99959 -10.12675 10. CR ( 1) O 3 1.99977 -18.80714 39(v),40(v),126(v),120(v) 11. CR ( 1) O 4 1.99977 -18.80621 39(v),40(v),124(v) 12. LP ( 1) O 3 1.97902 -0.66843 39(v),40(v),126(v),120(v) 53(v),47(v),63(g) 13. LP ( 2) O 3 1.90747 -0.22192 126(v),120(v),40(v),41(v) 43(v) 14. LP ( 1) O 4 1.97937 -0.66757 39(v),40(v),124(v),120(v) 47(v) 15. LP ( 2) O 4 1.90285 -0.22032 124(v),120(v),121(r),40(v) 41(v),64(r) 16. LP ( 3) O 4 1.63375 -0.21805 125(v),42(v),55(v) 17. RY*( 1) C 1 0.00279 0.81395 18. RY*( 2) C 1 0.00257 0.83345 19. RY*( 3) C 1 0.00098 0.96097 20. RY*( 4) C 1 0.00088 0.68935 21. RY*( 5) C 1 0.00021 0.90258 22. RY*( 6) C 1 0.00020 1.43977 23. RY*( 7) C 1 0.00014 1.54116 24. RY*( 8) C 1 0.00001 0.94537 25. RY*( 9) C 1 0.00000 1.83392 26. RY*( 10) C 1 0.00000 0.91333 27. RY*( 11) C 1 0.00000 0.64898 28. RY*( 12) C 1 0.00000 2.92452 29. RY*( 13) C 1 0.00000 23.31228 30. RY*( 14) C 1 0.00000 3.22744 31. RY*( 15) C 1 0.00000 2.29792 32. RY*( 16) C 1 0.00000 3.29685 33. RY*( 17) C 1 0.00000 0.60741 34. RY*( 18) C 1 0.00000 2.85995 35. RY*( 19) C 1 0.00000 2.77669 36. RY*( 20) C 1 0.00000 3.33504 37. RY*( 21) C 1 0.00000 0.83462 38. RY*( 22) C 1 0.00000 3.27883 39. RY*( 1) C 2 0.02049 1.18085 40. RY*( 2) C 2 0.01420 1.24779 41. RY*( 3) C 2 0.00300 2.16976 42. RY*( 4) C 2 0.00282 2.91342 43. RY*( 5) C 2 0.00181 2.51681 44. RY*( 6) C 2 0.00103 1.13352 45. RY*( 7) C 2 0.00020 2.81122 46. RY*( 8) C 2 0.00014 4.05832 47. RY*( 9) C 2 0.00007 2.61196 48. RY*( 10) C 2 0.00002 1.38388 49. RY*( 11) C 2 0.00000 0.45034 50. RY*( 12) C 2 0.00000 2.50033 51. RY*( 13) C 2 0.00000 1.41788 52. RY*( 14) C 2 0.00000 2.84117 53. RY*( 15) C 2 0.00000 2.07264 54. RY*( 16) C 2 0.00000 2.51108 55. RY*( 17) C 2 0.00000 2.11744 56. RY*( 18) C 2 0.00000 2.36803 57. RY*( 19) C 2 0.00001 17.57424 58. RY*( 20) C 2 0.00000 3.17662 59. RY*( 21) C 2 0.00000 2.96356 60. RY*( 22) C 2 0.00000 2.34070 61. RY*( 1) O 3 0.00476 0.71564 62. RY*( 2) O 3 0.00139 0.73552 63. RY*( 3) O 3 0.00086 0.83925 64. RY*( 4) O 3 0.00035 1.41897 65. RY*( 5) O 3 0.00017 1.99928 66. RY*( 6) O 3 0.00008 1.43688 67. RY*( 7) O 3 0.00007 1.68770 68. RY*( 8) O 3 0.00000 1.27856 69. RY*( 9) O 3 0.00000 5.08433 70. RY*( 10) O 3 0.00001 1.62335 71. RY*( 11) O 3 0.00000 1.35437 72. RY*( 12) O 3 0.00000 5.02821 73. RY*( 13) O 3 0.00001 1.64150 74. RY*( 14) O 3 0.00000 6.80872 75. RY*( 15) O 3 0.00000 1.41639 76. RY*( 16) O 3 0.00000 6.78434 77. RY*( 17) O 3 0.00000 5.10222 78. RY*( 18) O 3 0.00000 6.62852 79. RY*( 19) O 3 0.00000 49.63208 80. RY*( 20) O 3 0.00000 6.59412 81. RY*( 21) O 3 0.00000 1.55448 82. RY*( 22) O 3 0.00000 6.85756 83. RY*( 1) O 4 0.00475 0.70378 84. RY*( 2) O 4 0.00124 0.79670 85. RY*( 3) O 4 0.00086 0.89769 86. RY*( 4) O 4 0.00035 1.38852 87. RY*( 5) O 4 0.00011 2.17770 88. RY*( 6) O 4 0.00009 1.65204 89. RY*( 7) O 4 0.00006 1.82026 90. RY*( 8) O 4 0.00000 5.05486 91. RY*( 9) O 4 0.00000 1.36003 92. RY*( 10) O 4 0.00001 1.77357 93. RY*( 11) O 4 0.00000 0.91379 94. RY*( 12) O 4 0.00000 5.00928 95. RY*( 13) O 4 0.00000 4.94717 96. RY*( 14) O 4 0.00000 6.63002 97. RY*( 15) O 4 0.00000 1.63524 98. RY*( 16) O 4 0.00000 6.72139 99. RY*( 17) O 4 0.00000 49.65020 100. RY*( 18) O 4 0.00000 6.66657 101. RY*( 19) O 4 0.00001 1.27380 102. RY*( 20) O 4 0.00000 6.63229 103. RY*( 21) O 4 0.00000 1.58629 104. RY*( 22) O 4 0.00000 6.89594 105. RY*( 1) H 5 0.00093 0.73937 106. RY*( 2) H 5 0.00011 2.10233 107. RY*( 3) H 5 0.00011 1.91525 108. RY*( 4) H 5 0.00009 2.19606 109. RY*( 5) H 5 0.00004 2.64384 110. RY*( 1) H 6 0.00077 0.71338 111. RY*( 2) H 6 0.00013 1.94957 112. RY*( 3) H 6 0.00011 1.97469 113. RY*( 4) H 6 0.00009 2.25786 114. RY*( 5) H 6 0.00003 2.61278 115. RY*( 1) H 7 0.00077 0.71338 116. RY*( 2) H 7 0.00013 1.94957 117. RY*( 3) H 7 0.00011 1.97469 118. RY*( 4) H 7 0.00009 2.25786 119. RY*( 5) H 7 0.00003 2.61278 120. BD*( 1) C 1 - C 2 0.08058 0.38698 121. BD*( 1) C 1 - H 5 0.00740 0.42440 122. BD*( 1) C 1 - H 6 0.00598 0.41301 123. BD*( 1) C 1 - H 7 0.00598 0.41301 124. BD*( 1) C 2 - O 3 0.05393 0.58373 125. BD*( 2) C 2 - O 3 0.38886 0.03260 122(v),123(v),42(g),62(g) 71(g),84(v),55(g) 126. BD*( 1) C 2 - O 4 0.05344 0.58148 ------------------------------- Total Lewis 31.33350 ( 97.9172%) Valence non-Lewis 0.59617 ( 1.8630%) Rydberg non-Lewis 0.07034 ( 0.2198%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\15-Fe b-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(P CM,Solvent=Acetonitrile)\\C2H3O2(-1) acetate (acetonitrile)\\-1,1\C\C, 1,1.538101877\O,2,1.260261561,1,117.6918197\O,2,1.261298134,1,116.3388 152,3,180.,0\H,1,1.090102788,2,112.05662,3,0.,0\H,1,1.09313632,2,109.6 925811,3,121.3475337,0\H,1,1.09313632,2,109.6925811,3,-121.3475337,0\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-228.709498\RMSD=1.386e-09\Dipo le=0.0077831,0.,-2.0902826\Quadrupole=-3.863063,4.1584251,-0.295362,0. ,-0.0125034,0.\PG=CS [SG(C2H1O2),X(H2)]\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:19:32 2025.