Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385095/Gau-164320.inp" -scrdir="/scratch/webmo-1704971/385095/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 164321. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- C3H5O(-1) acetone enolate Cs ---------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54403 B2 1.38336 B3 1.08441 B4 1.08555 B5 1.27154 B6 1.09581 B7 1.09581 B8 1.09541 A1 117.0301 A2 121.52958 A3 120.22399 A4 115.26184 A5 109.17443 A6 109.17443 A7 113.41602 D1 0. D2 180. D3 180. D4 121.69371 D5 -121.69371 D6 0. 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 1.544034 3 6 0 1.232250 0.000000 2.172713 4 1 0 2.157449 0.000000 1.607075 5 1 0 1.292732 0.000000 3.256579 6 8 0 -1.149937 0.000000 2.086670 7 1 0 -0.543777 -0.880667 -0.359915 8 1 0 -0.543777 0.880667 -0.359915 9 1 0 1.005197 0.000000 -0.435321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544034 0.000000 3 C 2.497823 1.383357 0.000000 4 H 2.690218 2.158370 1.084407 0.000000 5 H 3.503778 2.145685 1.085553 1.862418 0.000000 6 O 2.382550 1.271538 2.383741 3.341977 2.708379 7 H 1.095813 2.167092 3.216217 3.455611 4.150586 8 H 1.095813 2.167092 3.216217 3.455611 4.150586 9 H 1.095411 2.219971 2.617899 2.345009 3.703081 6 7 8 9 6 O 0.000000 7 H 2.669978 0.000000 8 H 2.669978 1.761334 0.000000 9 H 3.317385 1.783419 1.783419 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 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 -0.447092 -1.303894 0.000000 2 6 0 -0.000000 0.173993 0.000000 3 6 0 1.361501 0.418927 0.000000 4 1 0 2.083277 -0.390380 0.000000 5 1 0 1.733237 1.438847 0.000000 6 8 0 -0.943547 1.026359 0.000000 7 1 0 -1.071791 -1.490933 0.880667 8 1 0 -1.071791 -1.490933 -0.880667 9 1 0 0.388990 -2.011632 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4639891 9.4006060 5.1084165 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 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 0.8588500000D+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 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.5449732708 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 7.66D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 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') (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=69692413. 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -192.624608360 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0041 ********************************************************************** 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') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.85081 -10.01544 -9.98543 -9.92949 -0.76918 Alpha occ. eigenvalues -- -0.55110 -0.48142 -0.31224 -0.24748 -0.24170 Alpha occ. eigenvalues -- -0.23970 -0.18260 -0.15835 -0.12790 -0.02195 Alpha occ. eigenvalues -- 0.01182 Alpha virt. eigenvalues -- 0.13786 0.15991 0.18076 0.18255 0.19226 Alpha virt. eigenvalues -- 0.20315 0.21491 0.24254 0.24867 0.26085 Alpha virt. eigenvalues -- 0.26264 0.26699 0.28626 0.33697 0.34197 Alpha virt. eigenvalues -- 0.35708 0.38109 0.39119 0.41879 0.43354 Alpha virt. eigenvalues -- 0.45020 0.47193 0.50415 0.54338 0.57289 Alpha virt. eigenvalues -- 0.59100 0.60676 0.65158 0.67806 0.72169 Alpha virt. eigenvalues -- 0.72973 0.74588 0.78039 0.78381 0.80278 Alpha virt. eigenvalues -- 0.82361 0.83663 0.87323 0.88561 0.89236 Alpha virt. eigenvalues -- 0.94341 0.97488 0.99540 1.02476 1.05670 Alpha virt. eigenvalues -- 1.08897 1.20803 1.23445 1.27428 1.28354 Alpha virt. eigenvalues -- 1.31187 1.34861 1.35100 1.41447 1.44074 Alpha virt. eigenvalues -- 1.45079 1.49095 1.56899 1.63075 1.66416 Alpha virt. eigenvalues -- 1.69557 1.86246 1.90057 1.91489 1.95822 Alpha virt. eigenvalues -- 1.97644 2.02193 2.02938 2.09716 2.21204 Alpha virt. eigenvalues -- 2.31796 2.32630 2.41359 2.42042 2.49350 Alpha virt. eigenvalues -- 2.50061 2.51016 2.54977 2.63406 2.69859 Alpha virt. eigenvalues -- 2.78152 2.80751 2.83788 2.96314 3.00416 Alpha virt. eigenvalues -- 3.02953 3.07677 3.11810 3.31878 3.35749 Alpha virt. eigenvalues -- 3.39106 3.40887 3.42450 3.51830 3.52511 Alpha virt. eigenvalues -- 3.58384 3.59796 3.64919 3.69460 3.78498 Alpha virt. eigenvalues -- 3.82556 3.84441 3.89020 3.99583 4.12875 Alpha virt. eigenvalues -- 4.35317 4.38002 4.43477 4.47981 4.95061 Alpha virt. eigenvalues -- 5.30443 5.47800 6.16444 7.05874 7.09737 Alpha virt. eigenvalues -- 7.28364 7.47337 7.47733 24.07307 24.15338 Alpha virt. eigenvalues -- 24.33682 50.26507 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.85081 -10.01544 -9.98543 -9.92949 -0.76918 1 1 C 1S -0.00000 0.00203 0.56295 0.00007 -0.01457 2 2S 0.00003 0.00156 0.46311 0.00012 -0.02244 3 2PX -0.00008 0.00012 -0.00002 -0.00002 0.00012 4 2PY 0.00015 0.00030 -0.00028 0.00005 0.01306 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00037 0.00084 0.02035 -0.00082 0.05892 7 3PX 0.00017 -0.00017 -0.00048 0.00011 -0.00016 8 3PY -0.00105 -0.00001 -0.00001 -0.00074 0.02468 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00204 0.00726 -0.00817 0.00287 0.01565 11 4PX 0.00249 0.00058 -0.00110 0.00073 -0.01438 12 4PY -0.00065 0.00112 -0.00236 0.00107 0.00950 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00578 -0.00152 -0.00368 -0.01987 -0.03432 15 5PX 0.00005 0.00003 0.00003 -0.00213 0.00066 16 5PY 0.00163 -0.00066 0.00026 -0.00479 -0.01097 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00009 -0.00009 -0.00006 0.00015 -0.00148 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 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0.00000 0.00000 0.00000 136 137 138 136 4PX 0.00088 137 4PY 0.00000 0.00087 138 4PZ 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.10325 2 2S 0.88530 3 2PX 0.21823 4 2PY 0.21697 5 2PZ 0.21644 6 3S 0.75875 7 3PX 0.48136 8 3PY 0.50109 9 3PZ 0.48032 10 4S 0.42505 11 4PX 0.29537 12 4PY 0.30320 13 4PZ 0.30438 14 5S -0.03242 15 5PX 0.04930 16 5PY 0.04045 17 5PZ 0.03361 18 6D 0 0.00242 19 6D+1 0.00369 20 6D-1 0.00085 21 6D+2 0.00174 22 6D-2 0.00319 23 7D 0 0.00415 24 7D+1 0.00193 25 7D-1 0.01393 26 7D+2 0.00890 27 7D-2 0.01253 28 2 C 1S 1.10358 29 2S 0.88514 30 2PX 0.24612 31 2PY 0.21252 32 2PZ 0.16003 33 3S 0.78134 34 3PX 0.51659 35 3PY 0.47522 36 3PZ 0.39230 37 4S 0.27259 38 4PX 0.01367 39 4PY 0.05617 40 4PZ 0.25725 41 5S -0.09125 42 5PX 0.14801 43 5PY 0.10315 44 5PZ -0.01534 45 6D 0 0.00244 46 6D+1 0.00631 47 6D-1 0.00262 48 6D+2 0.01339 49 6D-2 0.00914 50 7D 0 0.00291 51 7D+1 0.06523 52 7D-1 0.01825 53 7D+2 0.09006 54 7D-2 0.04200 55 3 C 1S 1.10315 56 2S 0.88552 57 2PX 0.22634 58 2PY 0.21429 59 2PZ 0.21819 60 3S 0.74584 61 3PX 0.48341 62 3PY 0.45376 63 3PZ 0.49693 64 4S 0.42720 65 4PX 0.22148 66 4PY 0.22943 67 4PZ 0.53454 68 5S -0.09781 69 5PX 0.04035 70 5PY 0.04681 71 5PZ 0.21108 72 6D 0 0.00151 73 6D+1 0.00100 74 6D-1 0.00005 75 6D+2 0.00416 76 6D-2 0.00406 77 7D 0 0.00111 78 7D+1 0.00814 79 7D-1 0.00061 80 7D+2 0.00337 81 7D-2 0.01077 82 4 H 1S 0.28042 83 2S 0.53281 84 3S 0.14255 85 4PX 0.00873 86 4PY 0.00987 87 4PZ 0.01031 88 5 H 1S 0.27896 89 2S 0.53073 90 3S 0.13161 91 4PX 0.00454 92 4PY 0.01401 93 4PZ 0.00988 94 6 O 1S 1.08393 95 2S 0.90905 96 2PX 0.32253 97 2PY 0.33344 98 2PZ 0.31440 99 3S 0.99748 100 3PX 0.67221 101 3PY 0.68663 102 3PZ 0.65183 103 4S 0.91017 104 4PX 0.49623 105 4PY 0.51012 106 4PZ 0.56294 107 5S 0.05537 108 5PX 0.04112 109 5PY 0.05671 110 5PZ 0.05959 111 6D 0 0.00038 112 6D+1 0.00026 113 6D-1 0.00021 114 6D+2 0.00040 115 6D-2 0.00119 116 7D 0 0.00197 117 7D+1 0.00517 118 7D-1 0.00441 119 7D+2 0.00585 120 7D-2 0.00615 121 7 H 1S 0.27948 122 2S 0.50957 123 3S 0.10671 124 4PX 0.00824 125 4PY 0.00515 126 4PZ 0.01082 127 8 H 1S 0.27948 128 2S 0.50957 129 3S 0.10671 130 4PX 0.00824 131 4PY 0.00515 132 4PZ 0.01082 133 9 H 1S 0.28104 134 2S 0.51020 135 3S 0.12115 136 4PX 0.01025 137 4PY 0.00970 138 4PZ 0.00489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.493458 0.726510 -1.816418 0.076010 0.023327 -0.270989 2 C 0.726510 5.592481 -1.103891 0.054413 -0.023185 0.658589 3 C -1.816418 -1.103891 8.925488 0.209862 0.379326 -0.219265 4 H 0.076010 0.054413 0.209862 0.694296 -0.053597 0.009292 5 H 0.023327 -0.023185 0.379326 -0.053597 0.648620 -0.004079 6 O -0.270989 0.658589 -0.219265 0.009292 -0.004079 8.498563 7 H 0.406331 -0.033756 -0.017707 0.000906 -0.000459 0.002136 8 H 0.406331 -0.033756 -0.017707 0.000906 -0.000459 0.002136 9 H 0.289415 -0.067977 0.135579 -0.007404 0.000247 0.013379 7 8 9 1 C 0.406331 0.406331 0.289415 2 C -0.033756 -0.033756 -0.067977 3 C -0.017707 -0.017707 0.135579 4 H 0.000906 0.000906 -0.007404 5 H -0.000459 -0.000459 0.000247 6 O 0.002136 0.002136 0.013379 7 H 0.649633 -0.047325 -0.039797 8 H -0.047325 0.649633 -0.039797 9 H -0.039797 -0.039797 0.653573 Mulliken charges: 1 1 C -0.333975 2 C 0.230570 3 C -0.475267 4 H 0.015317 5 H 0.030258 6 O -0.689762 7 H 0.080038 8 H 0.080038 9 H 0.062783 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111117 2 C 0.230570 3 C -0.429692 6 O -0.689762 Electronic spatial extent (au): = 296.8295 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2659 Y= -3.2548 Z= 0.0000 Tot= 3.2656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7655 YY= -35.0999 ZZ= -31.6287 XY= 1.8240 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9341 YY= -0.2686 ZZ= 3.2027 XY= 1.8240 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7201 YYY= 1.7458 ZZZ= -0.0000 XYY= 2.9643 XXY= -4.9736 XXZ= -0.0000 XZZ= -7.9765 YZZ= -0.9849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.4680 YYYY= -227.6220 ZZZZ= -58.6120 XXXY= -15.2610 XXXZ= 0.0000 YYYX= -13.1966 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8319 XXZZ= -53.8615 YYZZ= -45.7644 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.6319 N-N= 1.115449732708D+02 E-N=-6.802870172153D+02 KE= 1.918291804873D+02 Symmetry A' KE= 1.838765844114D+02 Symmetry A" KE= 7.952596075810D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.850810 29.129357 2 O -10.015438 15.959550 3 O -9.985435 15.954944 4 O -9.929486 15.954429 5 O -0.769185 2.573415 6 O -0.551098 1.524226 7 O -0.481417 1.463977 8 O -0.312241 1.533882 9 O -0.247475 1.152847 10 O -0.241696 0.965115 11 O -0.239697 1.232400 12 O -0.182596 1.719770 13 O -0.158347 1.515765 14 O -0.127904 1.585857 15 O -0.021953 2.223731 16 O 0.011818 1.425326 17 V 0.137857 0.245765 18 V 0.159909 0.221535 19 V 0.180756 0.307369 20 V 0.182549 0.225072 21 V 0.192265 0.212983 22 V 0.203150 0.206526 23 V 0.214911 0.451008 24 V 0.242541 0.297149 25 V 0.248671 0.248146 26 V 0.260848 0.253630 27 V 0.262639 1.118130 28 V 0.266994 0.326121 29 V 0.286260 0.290904 30 V 0.336975 0.707064 31 V 0.341971 0.998502 32 V 0.357080 0.817818 33 V 0.381094 0.996075 34 V 0.391186 0.773794 35 V 0.418786 0.699792 36 V 0.433537 1.122672 37 V 0.450200 0.746734 38 V 0.471927 0.948764 39 V 0.504152 0.773720 40 V 0.543385 1.158698 41 V 0.572894 0.861624 42 V 0.591000 1.356890 43 V 0.606762 0.995316 44 V 0.651580 1.888149 45 V 0.678065 1.537221 46 V 0.721688 1.561263 47 V 0.729730 1.661250 48 V 0.745881 1.481478 49 V 0.780389 1.611969 50 V 0.783807 1.470738 51 V 0.802782 1.294483 52 V 0.823614 1.771273 53 V 0.836626 1.893200 54 V 0.873233 1.961856 55 V 0.885608 2.073375 56 V 0.892359 1.287849 57 V 0.943412 2.361761 58 V 0.974884 2.023535 59 V 0.995400 1.771523 60 V 1.024759 1.824748 61 V 1.056702 1.572884 62 V 1.088969 1.502150 63 V 1.208033 1.588956 64 V 1.234449 1.615236 65 V 1.274276 1.630587 66 V 1.283536 1.848220 67 V 1.311867 2.088597 68 V 1.348606 1.876869 69 V 1.350999 2.427953 70 V 1.414470 2.455044 71 V 1.440739 2.206841 72 V 1.450794 2.585649 73 V 1.490950 2.223539 74 V 1.568988 2.447891 75 V 1.630750 2.100501 76 V 1.664157 2.904949 77 V 1.695566 2.879251 78 V 1.862465 2.467953 79 V 1.900574 2.440644 80 V 1.914885 3.880195 81 V 1.958215 2.439082 82 V 1.976441 2.739627 83 V 2.021927 2.809599 84 V 2.029380 2.549763 85 V 2.097160 2.768119 86 V 2.212037 3.393356 87 V 2.317962 3.729945 88 V 2.326300 3.416886 89 V 2.413592 3.944918 90 V 2.420419 3.476687 91 V 2.493496 3.890280 92 V 2.500606 3.087537 93 V 2.510164 4.021953 94 V 2.549770 3.473647 95 V 2.634056 3.799255 96 V 2.698585 3.586471 97 V 2.781518 4.023794 98 V 2.807507 4.084671 99 V 2.837878 4.039730 100 V 2.963140 4.763332 101 V 3.004161 5.829335 102 V 3.029534 4.655298 103 V 3.076765 4.403318 104 V 3.118104 6.247721 105 V 3.318782 5.654215 106 V 3.357486 5.835840 107 V 3.391061 5.643809 108 V 3.408867 5.604012 109 V 3.424497 4.881075 110 V 3.518297 6.264805 111 V 3.525105 5.118565 112 V 3.583840 5.919898 113 V 3.597964 5.109174 114 V 3.649189 5.777993 115 V 3.694599 5.198604 116 V 3.784983 6.040103 117 V 3.825564 6.304727 118 V 3.844415 5.390172 119 V 3.890195 5.678027 120 V 3.995829 5.820184 121 V 4.128753 5.763703 122 V 4.353174 6.362122 123 V 4.380017 6.217835 124 V 4.434769 6.986321 125 V 4.479811 6.630765 126 V 4.950609 7.602762 127 V 5.304427 11.816731 128 V 5.477998 11.830995 129 V 6.164443 12.159397 130 V 7.058739 10.194038 131 V 7.097371 10.239160 132 V 7.283639 10.429204 133 V 7.473374 10.600431 134 V 7.477334 10.663411 135 V 24.073067 60.332581 136 V 24.153380 60.342704 137 V 24.336821 60.428883 138 V 50.265074 123.691670 Total kinetic energy from orbitals= 1.918291804873D+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: C3H5O(-1) acetone enolate Cs Storage needed: 57804 in NPA, 76698 in NBO (********** available) GSVD: LWork= 6570 too small for GESVD, short by 17685 words or 17685 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -9.84720 2 C 1 S Val( 2S) 1.11481 -0.07871 3 C 1 S Ryd( 4S) 0.00092 1.11081 4 C 1 S Ryd( 3S) 0.00037 0.89832 5 C 1 S Ryd( 5S) 0.00000 23.44639 6 C 1 px Val( 2p) 1.18230 0.09061 7 C 1 px Ryd( 4p) 0.00456 0.62569 8 C 1 px Ryd( 3p) 0.00029 0.58308 9 C 1 px Ryd( 5p) 0.00005 3.21864 10 C 1 py Val( 2p) 1.13705 0.08135 11 C 1 py Ryd( 3p) 0.00230 0.57006 12 C 1 py Ryd( 4p) 0.00056 0.65155 13 C 1 py Ryd( 5p) 0.00007 3.10476 14 C 1 pz Val( 2p) 1.18862 0.08425 15 C 1 pz Ryd( 4p) 0.00149 0.55999 16 C 1 pz Ryd( 3p) 0.00001 0.54232 17 C 1 pz Ryd( 5p) 0.00004 3.20686 18 C 1 dxy Ryd( 3d) 0.00143 1.92400 19 C 1 dxy Ryd( 4d) 0.00006 3.29269 20 C 1 dxz Ryd( 3d) 0.00144 1.86014 21 C 1 dxz Ryd( 4d) 0.00010 3.23124 22 C 1 dyz Ryd( 3d) 0.00063 1.54779 23 C 1 dyz Ryd( 4d) 0.00004 2.93256 24 C 1 dx2y2 Ryd( 3d) 0.00102 1.86091 25 C 1 dx2y2 Ryd( 4d) 0.00006 3.19621 26 C 1 dz2 Ryd( 3d) 0.00089 1.86400 27 C 1 dz2 Ryd( 4d) 0.00011 3.26770 28 C 2 S Cor( 1S) 1.99916 -9.88716 29 C 2 S Val( 2S) 0.84066 0.08192 30 C 2 S Ryd( 3S) 0.00295 1.00927 31 C 2 S Ryd( 4S) 0.00014 2.53857 32 C 2 S Ryd( 5S) 0.00001 21.20381 33 C 2 px Val( 2p) 0.96692 0.17972 34 C 2 px Ryd( 4p) 0.01199 1.18910 35 C 2 px Ryd( 3p) 0.00091 0.66521 36 C 2 px Ryd( 5p) 0.00012 2.86468 37 C 2 py Val( 2p) 0.89028 0.18102 38 C 2 py Ryd( 4p) 0.01152 1.23003 39 C 2 py Ryd( 3p) 0.00152 0.64473 40 C 2 py Ryd( 5p) 0.00010 2.84047 41 C 2 pz Val( 2p) 0.88307 0.11877 42 C 2 pz Ryd( 4p) 0.00263 0.82736 43 C 2 pz Ryd( 3p) 0.00036 0.63720 44 C 2 pz Ryd( 5p) 0.00025 2.64839 45 C 2 dxy Ryd( 4d) 0.00100 3.62475 46 C 2 dxy Ryd( 3d) 0.00005 3.02513 47 C 2 dxz Ryd( 4d) 0.00138 3.16732 48 C 2 dxz Ryd( 3d) 0.00002 2.39349 49 C 2 dyz Ryd( 4d) 0.00048 3.17547 50 C 2 dyz Ryd( 3d) 0.00002 2.23995 51 C 2 dx2y2 Ryd( 4d) 0.00178 3.58670 52 C 2 dx2y2 Ryd( 3d) 0.00006 3.20438 53 C 2 dz2 Ryd( 4d) 0.00022 3.33136 54 C 2 dz2 Ryd( 3d) 0.00005 2.38978 55 C 3 S Cor( 1S) 1.99915 -9.79632 56 C 3 S Val( 2S) 1.04665 0.00484 57 C 3 S Ryd( 4S) 0.00048 1.01535 58 C 3 S Ryd( 3S) 0.00010 0.79922 59 C 3 S Ryd( 5S) 0.00001 23.40473 60 C 3 px Val( 2p) 1.09896 0.13915 61 C 3 px Ryd( 3p) 0.00753 0.54671 62 C 3 px Ryd( 4p) 0.00039 1.01096 63 C 3 px Ryd( 5p) 0.00009 3.38484 64 C 3 py Val( 2p) 1.15586 0.17318 65 C 3 py Ryd( 3p) 0.00477 0.78798 66 C 3 py Ryd( 4p) 0.00038 0.79184 67 C 3 py Ryd( 5p) 0.00008 3.38178 68 C 3 pz Val( 2p) 1.43638 0.07737 69 C 3 pz Ryd( 3p) 0.01779 0.41281 70 C 3 pz Ryd( 4p) 0.00002 0.71439 71 C 3 pz Ryd( 5p) 0.00001 2.91015 72 C 3 dxy Ryd( 3d) 0.00104 1.99051 73 C 3 dxy Ryd( 4d) 0.00023 3.36235 74 C 3 dxz Ryd( 3d) 0.00042 1.60677 75 C 3 dxz Ryd( 4d) 0.00001 3.07519 76 C 3 dyz Ryd( 3d) 0.00048 1.42741 77 C 3 dyz Ryd( 4d) 0.00013 2.94645 78 C 3 dx2y2 Ryd( 3d) 0.00169 2.05493 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.36736 80 C 3 dz2 Ryd( 3d) 0.00127 1.82886 81 C 3 dz2 Ryd( 4d) 0.00005 3.22468 82 H 4 S Val( 1S) 0.84279 0.23151 83 H 4 S Ryd( 2S) 0.00094 0.73722 84 H 4 S Ryd( 3S) 0.00013 2.37694 85 H 4 px Ryd( 2p) 0.00018 2.69734 86 H 4 py Ryd( 2p) 0.00024 2.70355 87 H 4 pz Ryd( 2p) 0.00027 2.00093 88 H 5 S Val( 1S) 0.82972 0.24528 89 H 5 S Ryd( 2S) 0.00184 0.96702 90 H 5 S Ryd( 3S) 0.00014 2.14199 91 H 5 px Ryd( 2p) 0.00007 2.48733 92 H 5 py Ryd( 2p) 0.00037 2.92356 93 H 5 pz Ryd( 2p) 0.00037 2.00429 94 O 6 S Cor( 1S) 1.99979 -18.60740 95 O 6 S Val( 2S) 1.70735 -0.63178 96 O 6 S Ryd( 3S) 0.00044 1.21056 97 O 6 S Ryd( 4S) 0.00008 1.64551 98 O 6 S Ryd( 5S) 0.00000 49.90669 99 O 6 px Val( 2p) 1.69895 -0.03330 100 O 6 px Ryd( 3p) 0.00380 0.59865 101 O 6 px Ryd( 4p) 0.00010 1.65137 102 O 6 px Ryd( 5p) 0.00003 5.54568 103 O 6 py Val( 2p) 1.73925 -0.03073 104 O 6 py Ryd( 3p) 0.00463 0.60805 105 O 6 py Ryd( 4p) 0.00010 1.55650 106 O 6 py Ryd( 5p) 0.00003 5.48220 107 O 6 pz Val( 2p) 1.64628 -0.01303 108 O 6 pz Ryd( 3p) 0.00329 0.57935 109 O 6 pz Ryd( 4p) 0.00010 1.26204 110 O 6 pz Ryd( 5p) 0.00000 5.24069 111 O 6 dxy Ryd( 3d) 0.00510 2.16944 112 O 6 dxy Ryd( 4d) 0.00002 7.21127 113 O 6 dxz Ryd( 3d) 0.00192 1.80144 114 O 6 dxz Ryd( 4d) 0.00001 7.07088 115 O 6 dyz Ryd( 3d) 0.00229 1.78690 116 O 6 dyz Ryd( 4d) 0.00004 7.05659 117 O 6 dx2y2 Ryd( 3d) 0.00445 2.02563 118 O 6 dx2y2 Ryd( 4d) 0.00007 7.22215 119 O 6 dz2 Ryd( 3d) 0.00168 1.94750 120 O 6 dz2 Ryd( 4d) 0.00001 7.11290 121 H 7 S Val( 1S) 0.81751 0.19287 122 H 7 S Ryd( 2S) 0.00217 0.82561 123 H 7 S Ryd( 3S) 0.00013 2.27501 124 H 7 px Ryd( 2p) 0.00017 2.38166 125 H 7 py Ryd( 2p) 0.00013 2.17165 126 H 7 pz Ryd( 2p) 0.00020 2.64333 127 H 8 S Val( 1S) 0.81751 0.19287 128 H 8 S Ryd( 2S) 0.00217 0.82561 129 H 8 S Ryd( 3S) 0.00013 2.27501 130 H 8 px Ryd( 2p) 0.00017 2.38166 131 H 8 py Ryd( 2p) 0.00013 2.17165 132 H 8 pz Ryd( 2p) 0.00020 2.64333 133 H 9 S Val( 1S) 0.82974 0.18908 134 H 9 S Ryd( 2S) 0.00196 0.72229 135 H 9 S Ryd( 3S) 0.00008 2.34602 136 H 9 px Ryd( 2p) 0.00020 2.59731 137 H 9 py Ryd( 2p) 0.00020 2.58311 138 H 9 pz Ryd( 2p) 0.00010 2.06348 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.63855 1.99930 4.62278 0.01646 6.63855 C 2 0.38237 1.99916 3.58093 0.03755 5.61763 C 3 -0.77406 1.99915 4.73785 0.03706 6.77406 H 4 0.15545 0.00000 0.84279 0.00176 0.84455 H 5 0.16749 0.00000 0.82972 0.00279 0.83251 O 6 -0.81980 1.99979 6.79184 0.02818 8.81980 H 7 0.17969 0.00000 0.81751 0.00281 0.82031 H 8 0.17969 0.00000 0.81751 0.00281 0.82031 H 9 0.16772 0.00000 0.82974 0.00253 0.83228 ======================================================================= * Total * -1.00000 7.99740 23.87066 0.13194 32.00000 Natural Population -------------------------------------------------------- Core 7.99740 ( 99.9674% of 8) Valence 23.87066 ( 99.4611% of 24) Natural Minimal Basis 31.86806 ( 99.5877% of 32) Natural Rydberg Basis 0.13194 ( 0.4123% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.51)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.84)2p( 2.74)4p( 0.03) C 3 [core]2S( 1.05)2p( 3.69)3p( 0.03) H 4 1S( 0.84) H 5 1S( 0.83) O 6 [core]2S( 1.71)2p( 5.08)3p( 0.01)3d( 0.02) H 7 1S( 0.82) H 8 1S( 0.82) H 9 1S( 0.83) 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 31.04099 0.95901 4 10 0 2 3 2 0.24 2(2) 1.90 29.91244 2.08756 4 10 0 2 2 2 1.56 3(3) 1.90 31.04099 0.95901 4 10 0 2 3 2 0.24 4(1) 1.80 31.38981 0.61019 4 9 0 3 1 1 0.41 5(2) 1.80 31.20965 0.79035 4 9 0 3 1 1 0.56 6(3) 1.80 31.38981 0.61019 4 9 0 3 1 1 0.41 7(1) 1.70 31.38981 0.61019 4 9 0 3 1 1 0.41 8(2) 1.70 31.20965 0.79035 4 9 0 3 1 1 0.56 9(3) 1.70 31.38981 0.61019 4 9 0 3 1 1 0.41 10(1) 1.60 31.38981 0.61019 4 9 0 3 0 1 0.41 11(2) 1.60 31.38981 0.61019 4 9 0 3 0 1 0.41 12(1) 1.50 31.38981 0.61019 4 9 0 3 0 1 0.41 13(2) 1.50 31.38981 0.61019 4 9 0 3 0 1 0.41 14(1) 1.80 31.38981 0.61019 4 9 0 3 1 1 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99740 ( 99.967% of 8) Valence Lewis 23.39241 ( 97.468% of 24) ================== ============================ Total Lewis 31.38981 ( 98.093% of 32) ----------------------------------------------------- Valence non-Lewis 0.53630 ( 1.676% of 32) Rydberg non-Lewis 0.07390 ( 0.231% of 32) ================== ============================ Total non-Lewis 0.61019 ( 1.907% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98622) BD ( 1) C 1 - C 2 ( 53.74%) 0.7331* C 1 s( 30.16%)p 2.31( 69.74%)d 0.00( 0.11%) 0.0003 0.5490 -0.0055 -0.0087 0.0007 0.2699 0.0092 -0.0055 0.0000 0.7901 -0.0000 -0.0095 -0.0012 -0.0000 0.0000 -0.0000 0.0000 0.0149 -0.0005 0.0000 0.0000 0.0000 -0.0000 -0.0255 0.0036 -0.0136 -0.0002 ( 46.26%) 0.6802* C 2 s( 28.90%)p 2.46( 71.06%)d 0.00( 0.04%) 0.0000 0.5371 0.0220 -0.0006 0.0013 -0.2664 0.0093 0.0014 0.0018 -0.7994 0.0014 0.0200 0.0059 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0010 -0.0067 0.0009 2. (1.98482) BD ( 1) C 1 - H 7 ( 59.16%) 0.7691* C 1 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) -0.0001 0.4788 0.0033 0.0046 -0.0002 -0.4935 0.0019 -0.0016 0.0005 -0.1638 0.0048 -0.0049 -0.0006 0.7067 -0.0011 0.0006 0.0015 0.0067 -0.0008 -0.0231 -0.0039 -0.0092 0.0001 0.0071 0.0017 0.0133 0.0030 ( 40.84%) 0.6391* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0023 -0.0003 0.0092 0.0006 -0.0125 3. (1.98482) BD ( 1) C 1 - H 8 ( 59.16%) 0.7691* C 1 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) -0.0001 0.4788 0.0033 0.0046 -0.0002 -0.4935 0.0019 -0.0016 0.0005 -0.1638 0.0048 -0.0049 -0.0006 -0.7067 0.0011 -0.0006 -0.0015 0.0067 -0.0008 0.0231 0.0039 0.0092 -0.0001 0.0071 0.0017 0.0133 0.0030 ( 40.84%) 0.6391* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0023 -0.0003 0.0092 0.0006 0.0125 4. (1.99111) BD ( 1) C 1 - H 9 ( 58.59%) 0.7654* C 1 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) -0.0002 0.4896 0.0037 0.0004 -0.0001 0.6624 -0.0014 -0.0029 -0.0002 -0.5662 0.0049 -0.0070 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0256 -0.0040 -0.0000 -0.0000 -0.0000 -0.0000 0.0028 0.0026 -0.0127 -0.0041 ( 41.41%) 0.6435* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0029 0.0001 -0.0126 0.0100 0.0000 5. (1.99033) BD ( 1) C 2 - C 3 ( 50.68%) 0.7119* C 2 s( 40.28%)p 1.48( 59.67%)d 0.00( 0.04%) 0.0001 0.6347 0.0045 0.0008 -0.0000 0.7518 -0.0071 -0.0091 -0.0021 0.1757 -0.0212 0.0028 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0175 -0.0041 -0.0060 0.0055 ( 49.32%) 0.7023* C 3 s( 38.75%)p 1.58( 61.07%)d 0.00( 0.19%) 0.0001 0.6224 -0.0092 0.0001 0.0018 -0.7662 0.0648 0.0046 -0.0025 -0.1392 0.0081 0.0018 0.0006 0.0000 0.0000 0.0000 0.0000 0.0106 0.0019 0.0000 0.0000 0.0000 0.0000 0.0320 0.0020 -0.0266 0.0020 6. (1.97310) BD ( 2) C 2 - C 3 ( 32.44%) 0.5696* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0440 0.0226 0.0052 0.0000 0.0000 0.0288 0.0045 0.0024 -0.0003 0.0000 0.0000 0.0000 0.0000 ( 67.56%) 0.8219* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0805 0.0040 0.0005 0.0000 0.0000 -0.0178 -0.0000 -0.0139 0.0059 0.0000 0.0000 0.0000 0.0000 7. (1.99447) BD ( 1) C 2 - O 6 ( 35.48%) 0.5957* C 2 s( 30.72%)p 2.25( 69.19%)d 0.00( 0.09%) -0.0000 0.5533 -0.0320 -0.0008 -0.0021 -0.6013 0.0405 0.0041 0.0001 0.5714 -0.0473 -0.0023 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0030 0.0000 0.0000 0.0000 0.0000 0.0026 0.0004 -0.0144 0.0023 ( 64.52%) 0.8032* O 6 s( 39.25%)p 1.54( 60.33%)d 0.01( 0.42%) 0.0000 0.6264 -0.0091 -0.0050 -0.0001 0.5825 -0.0218 0.0037 -0.0018 -0.5130 0.0198 -0.0042 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0057 0.0005 -0.0314 -0.0021 8. (1.98593) BD ( 1) C 3 - H 4 ( 57.76%) 0.7600* C 3 s( 30.68%)p 2.26( 69.24%)d 0.00( 0.08%) -0.0005 0.5539 0.0027 -0.0021 -0.0009 0.5583 -0.0416 0.0059 -0.0009 -0.6150 0.0245 0.0085 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0016 -0.0156 -0.0013 ( 42.24%) 0.6499* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0002 -0.0115 0.0149 0.0000 9. (1.98528) BD ( 1) C 3 - H 5 ( 58.43%) 0.7644* C 3 s( 30.46%)p 2.28( 69.47%)d 0.00( 0.07%) -0.0003 0.5519 0.0033 0.0014 -0.0009 0.3051 -0.0238 0.0043 0.0000 0.7745 -0.0359 -0.0027 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0098 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0060 -0.0139 -0.0021 ( 41.57%) 0.6448* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0000 -0.0035 -0.0197 0.0000 10. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 11. (1.99916) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 12. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0004 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 13. (1.99978) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 14. (1.97591) LP ( 1) O 6 s( 60.70%)p 0.65( 39.24%)d 0.00( 0.07%) -0.0004 0.7791 0.0047 0.0026 0.0000 -0.4777 0.0051 -0.0027 -0.0031 0.4051 -0.0060 0.0027 0.0031 0.0000 0.0000 0.0000 0.0000 0.0216 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.0001 0.0140 0.0003 15. (1.88999) LP ( 2) O 6 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.23%) -0.0000 0.0091 0.0013 0.0001 0.0000 0.6544 0.0166 0.0002 -0.0008 0.7542 0.0165 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0474 -0.0030 0.0009 -0.0000 16. (1.65045) LP ( 3) O 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0026 -0.0079 -0.0010 0.0000 0.0000 0.0334 0.0002 -0.0367 0.0011 0.0000 0.0000 0.0000 0.0000 17. (0.00566) RY*( 1) C 1 s( 10.01%)p 8.81( 88.25%)d 0.17( 1.73%) -0.0000 0.0038 0.3157 0.0214 0.0051 -0.0044 -0.8233 0.0031 0.0429 0.0062 -0.3864 -0.2227 -0.0620 -0.0000 0.0000 -0.0000 -0.0000 -0.0677 0.0386 0.0000 0.0000 0.0000 -0.0000 -0.0473 0.0288 -0.0891 0.0149 18. (0.00252) RY*( 2) C 1 s( 10.81%)p 6.94( 75.07%)d 1.31( 14.12%) 0.0000 0.0007 0.2748 -0.1805 0.0053 -0.0068 0.4464 -0.1448 0.0113 -0.0059 -0.7255 0.0588 -0.0239 0.0000 0.0000 0.0000 0.0000 -0.2108 0.0169 -0.0000 -0.0000 -0.0000 -0.0000 -0.2376 0.0605 0.1093 -0.1562 19. (0.00183) RY*( 3) C 1 s( 0.00%)p 1.00( 81.30%)d 0.23( 18.70%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0077 0.8994 0.0566 0.0289 -0.0000 0.0000 0.3082 -0.1826 -0.2054 0.1286 -0.0000 0.0000 -0.0000 -0.0000 20. (0.00064) RY*( 4) C 1 s( 22.92%)p 2.03( 46.59%)d 1.33( 30.49%) -0.0000 -0.0083 -0.1545 0.4520 0.0298 -0.0101 0.0503 -0.4734 0.2175 0.0113 0.1344 -0.3984 0.1223 -0.0000 -0.0000 -0.0000 -0.0000 -0.5172 0.1260 0.0000 0.0000 0.0000 0.0000 -0.0991 0.0545 0.0177 -0.0917 21. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 8.51%)d10.75( 91.49%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0250 0.1012 0.0925 -0.2563 -0.0000 -0.0000 0.3846 0.0877 0.8645 -0.1088 -0.0000 0.0000 0.0000 -0.0000 22. (0.00020) RY*( 6) C 1 s( 7.60%)p 5.94( 45.14%)d 6.21( 47.25%) 0.0000 -0.0029 0.2633 0.0819 -0.0048 -0.0033 0.0419 0.5293 -0.0061 0.0006 0.3007 -0.0307 -0.2794 -0.0000 -0.0000 -0.0000 -0.0000 -0.2419 0.2913 0.0000 0.0000 0.0000 0.0000 -0.4324 0.3175 0.1714 -0.1098 23. (0.00009) RY*( 7) C 1 s( 32.22%)p 1.56( 50.32%)d 0.54( 17.46%) 24. (0.00001) RY*( 8) C 1 s( 61.87%)p 0.21( 12.89%)d 0.41( 25.24%) 25. (0.00001) RY*( 9) C 1 s( 16.30%)p 4.09( 66.61%)d 1.05( 17.09%) 26. (0.00001) RY*(10) C 1 s( 11.26%)p 6.46( 72.75%)d 1.42( 15.99%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 92.30%)d 0.08( 7.70%) 29. (0.00000) RY*(13) C 1 s( 99.67%)p 0.00( 0.24%)d 0.00( 0.09%) 30. (0.00000) RY*(14) C 1 s( 3.20%)p 5.14( 16.43%)d25.14( 80.37%) 31. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 14.71%)d 5.80( 85.29%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.90%)d33.44( 97.10%) 33. (0.00000) RY*(17) C 1 s( 2.59%)p33.36( 86.25%)d 4.32( 11.17%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.22%)d81.17( 98.78%) 35. (0.00001) RY*(19) C 1 s( 2.03%)p 7.96( 16.13%)d40.39( 81.84%) 36. (0.00000) RY*(20) C 1 s( 0.95%)p 4.36( 4.14%)d99.90( 94.91%) 37. (0.00001) RY*(21) C 1 s( 12.23%)p 0.83( 10.15%)d 6.35( 77.62%) 38. (0.00000) RY*(22) C 1 s( 6.37%)p 1.45( 9.24%)d13.24( 84.39%) 39. (0.01530) RY*( 1) C 2 s( 7.39%)p12.46( 92.11%)d 0.07( 0.49%) -0.0000 0.0426 0.2670 0.0223 -0.0178 -0.0339 -0.7174 0.0811 0.0261 0.0367 0.6232 -0.0887 -0.0236 -0.0000 -0.0000 -0.0000 -0.0000 -0.0598 -0.0310 -0.0000 -0.0000 -0.0000 -0.0000 0.0153 -0.0097 -0.0056 -0.0052 40. (0.00771) RY*( 2) C 2 s( 2.09%)p42.12( 88.13%)d 4.67( 9.78%) -0.0000 0.0105 0.1440 -0.0080 -0.0002 0.0169 0.6003 0.1741 -0.0448 0.0261 0.6487 0.2584 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0379 0.0046 0.0000 0.0000 0.0000 0.0000 -0.3066 0.0480 -0.0046 0.0006 41. (0.00232) RY*( 3) C 2 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1204 0.2054 -0.2409 0.0000 0.0000 0.8660 0.0851 -0.3562 -0.0239 0.0000 0.0000 0.0000 0.0000 42. (0.00222) RY*( 4) C 2 s( 0.53%)p99.99( 64.03%)d67.38( 35.45%) 0.0000 0.0068 0.0690 0.0208 -0.0054 -0.0082 0.3117 -0.4306 0.0110 -0.0135 0.2935 -0.5205 -0.0128 -0.0000 -0.0000 -0.0000 -0.0000 -0.0550 0.0667 -0.0000 -0.0000 -0.0000 -0.0000 0.5878 0.0158 0.0087 0.0344 43. (0.00143) RY*( 5) C 2 s( 0.00%)p 1.00( 77.72%)d 0.29( 22.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0477 0.8632 -0.0526 0.1645 0.0000 0.0000 0.3080 0.0706 0.3268 0.1272 0.0000 0.0000 0.0000 0.0000 44. (0.00116) RY*( 6) C 2 s( 49.55%)p 0.44( 21.87%)d 0.58( 28.58%) 0.0000 -0.0053 0.6907 -0.1332 0.0269 -0.0218 0.0315 -0.2701 0.1549 0.0334 -0.1509 0.2647 -0.1623 0.0000 0.0000 0.0000 0.0000 0.5191 -0.0774 0.0000 0.0000 0.0000 0.0000 0.0660 0.0517 0.0367 0.0451 45. (0.00021) RY*( 7) C 2 s( 35.42%)p 0.98( 34.73%)d 0.84( 29.85%) 0.0000 -0.0120 0.5840 -0.0444 -0.1048 0.0072 0.0658 0.2427 -0.4333 -0.0028 -0.2492 -0.1373 0.1238 -0.0000 -0.0000 -0.0000 -0.0000 -0.4878 0.0374 -0.0000 -0.0000 -0.0000 -0.0000 0.0433 0.1351 -0.1749 -0.0918 46. (0.00021) RY*( 8) C 2 s( 42.07%)p 0.62( 26.20%)d 0.75( 31.73%) 0.0000 -0.0024 -0.0463 0.6448 0.0526 -0.0058 -0.0030 0.1481 -0.1422 -0.0036 0.0107 0.4122 -0.2230 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.1819 0.0000 0.0000 0.0000 0.0000 0.4676 0.1998 0.1047 -0.1154 47. (0.00007) RY*( 9) C 2 s( 33.20%)p 0.61( 20.35%)d 1.40( 46.44%) 48. (0.00003) RY*(10) C 2 s( 11.13%)p 4.85( 54.02%)d 3.13( 34.84%) 49. (0.00002) RY*(11) C 2 s( 3.80%)p16.21( 61.54%)d 9.13( 34.67%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.66%) 51. (0.00000) RY*(13) C 2 s( 1.57%)p54.38( 85.26%)d 8.40( 13.17%) 52. (0.00000) RY*(14) C 2 s( 5.07%)p 3.28( 16.65%)d15.44( 78.29%) 53. (0.00000) RY*(15) C 2 s( 98.06%)p 0.01( 0.60%)d 0.01( 1.34%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 55. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 17.84%)d 4.61( 82.16%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.35%)d73.22( 98.65%) 57. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 58. (0.00000) RY*(20) C 2 s( 1.44%)p 7.81( 11.28%)d60.43( 87.27%) 59. (0.00000) RY*(21) C 2 s( 7.64%)p 1.75( 13.35%)d10.33( 79.00%) 60. (0.00000) RY*(22) C 2 s( 1.12%)p 8.85( 9.96%)d79.06( 88.92%) 61. (0.00486) RY*( 1) C 3 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0796 0.9768 -0.0082 0.0339 0.0000 0.0000 0.0997 0.0355 -0.1327 0.0978 0.0000 0.0000 0.0000 0.0000 62. (0.00290) RY*( 2) C 3 s( 3.53%)p26.07( 92.06%)d 1.25( 4.41%) 0.0000 -0.0007 0.1815 -0.0467 0.0138 -0.0023 -0.0014 -0.2337 -0.0181 -0.0378 -0.9056 0.1807 0.1076 -0.0000 -0.0000 -0.0000 -0.0000 0.0850 -0.1580 -0.0000 -0.0000 -0.0000 -0.0000 0.0427 0.0873 -0.0335 0.0363 63. (0.00119) RY*( 3) C 3 s( 23.56%)p 2.37( 55.95%)d 0.87( 20.49%) -0.0000 -0.0011 0.4752 0.0981 0.0123 -0.0579 -0.7052 0.1720 0.0746 -0.0075 0.0794 -0.1149 0.0643 -0.0000 -0.0000 -0.0000 -0.0000 0.3781 -0.0581 -0.0000 -0.0000 -0.0000 -0.0000 -0.1215 -0.0267 -0.1499 0.1436 64. (0.00049) RY*( 4) C 3 s( 9.65%)p 7.14( 68.89%)d 2.22( 21.46%) 0.0000 0.0029 -0.0858 0.2984 -0.0116 0.0331 0.1904 -0.4640 0.2203 -0.0088 0.0237 -0.5888 0.2010 -0.0000 -0.0000 -0.0000 -0.0000 0.3807 0.0170 -0.0000 -0.0000 -0.0000 -0.0000 0.2288 -0.1187 -0.0502 0.0198 65. (0.00023) RY*( 5) C 3 s( 10.28%)p 2.34( 24.09%)d 6.39( 65.64%) -0.0000 0.0114 0.0545 0.3156 -0.0073 -0.0262 -0.3186 0.1221 0.2467 -0.0020 -0.1925 -0.1563 -0.0375 -0.0000 -0.0000 -0.0000 -0.0000 -0.5155 0.2171 -0.0000 -0.0000 -0.0000 -0.0000 0.3411 -0.2555 0.3540 -0.1913 66. (0.00015) RY*( 6) C 3 s( 22.12%)p 1.79( 39.64%)d 1.73( 38.24%) 0.0000 -0.0070 0.4410 -0.1059 0.1242 0.0104 0.0208 -0.4035 -0.3592 0.0093 0.1158 -0.0114 -0.3007 -0.0000 -0.0000 -0.0000 -0.0000 -0.2132 0.3766 -0.0000 -0.0000 -0.0000 -0.0000 0.3097 0.0290 -0.2900 0.1192 67. (0.00005) RY*( 7) C 3 s( 7.00%)p10.35( 72.43%)d 2.94( 20.58%) 68. (0.00004) RY*( 8) C 3 s( 0.00%)p 1.00( 9.79%)d 9.21( 90.21%) 69. (0.00003) RY*( 9) C 3 s( 32.72%)p 0.49( 16.09%)d 1.56( 51.20%) 70. (0.00000) RY*(10) C 3 s( 96.74%)p 0.02( 1.76%)d 0.02( 1.49%) 71. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 91.78%)d 0.09( 8.22%) 72. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 73. (0.00001) RY*(13) C 3 s( 29.00%)p 2.21( 64.02%)d 0.24( 6.99%) 74. (0.00000) RY*(14) C 3 s( 13.65%)p 1.02( 13.90%)d 5.31( 72.45%) 75. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 76. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 77. (0.00000) RY*(17) C 3 s( 43.51%)p 0.61( 26.47%)d 0.69( 30.03%) 78. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.04%)d48.06( 97.96%) 79. (0.00000) RY*(19) C 3 s( 1.75%)p13.41( 23.42%)d42.85( 74.84%) 80. (0.00000) RY*(20) C 3 s( 4.10%)p 1.65( 6.78%)d21.74( 89.12%) 81. (0.00000) RY*(21) C 3 s( 1.86%)p49.77( 92.71%)d 2.91( 5.42%) 82. (0.00000) RY*(22) C 3 s( 0.66%)p 3.07( 2.02%)d99.99( 97.33%) 83. (0.00094) RY*( 1) H 4 s( 99.96%)p 0.00( 0.04%) -0.0021 0.9998 0.0003 -0.0187 0.0084 0.0000 84. (0.00027) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 85. (0.00014) RY*( 3) H 4 s( 86.34%)p 0.16( 13.66%) 0.0025 -0.0011 0.9292 -0.1845 -0.3203 0.0000 86. (0.00006) RY*( 4) H 4 s( 8.43%)p10.86( 91.57%) 87. (0.00004) RY*( 5) H 4 s( 5.31%)p17.83( 94.69%) 88. (0.00185) RY*( 1) H 5 s( 99.56%)p 0.00( 0.44%) -0.0023 0.9978 0.0007 -0.0660 0.0036 0.0000 89. (0.00037) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00015) RY*( 3) H 5 s( 89.08%)p 0.12( 10.92%) 0.0047 -0.0139 0.9437 -0.1857 0.2734 0.0000 91. (0.00005) RY*( 4) H 5 s( 6.80%)p13.70( 93.20%) 92. (0.00004) RY*( 5) H 5 s( 4.59%)p20.76( 95.41%) 93. (0.00584) RY*( 1) O 6 s( 0.13%)p99.99( 98.88%)d 7.56( 0.99%) -0.0000 0.0003 0.0339 0.0124 0.0004 -0.0145 0.6320 0.0366 0.0052 -0.0148 0.7650 0.0469 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.0787 -0.0058 0.0010 94. (0.00341) RY*( 2) O 6 s( 0.00%)p 1.00( 96.06%)d 0.04( 3.94%) 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 0.0035 0.9799 -0.0191 0.0021 0.0000 0.0000 -0.1348 -0.0541 -0.0902 0.1008 0.0000 0.0000 0.0000 0.0000 95. (0.00041) RY*( 3) O 6 s( 10.54%)p 7.76( 81.79%)d 0.73( 7.68%) -0.0000 0.0148 0.2540 -0.2011 0.0133 0.0335 0.6719 -0.2038 0.0570 -0.0181 -0.5651 0.0089 -0.0291 0.0000 0.0000 0.0000 0.0000 0.1246 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.2303 0.0722 0.0539 -0.0079 96. (0.00034) RY*( 4) O 6 s( 73.24%)p 0.28( 20.35%)d 0.09( 6.41%) 0.0000 -0.0028 0.8306 -0.2059 -0.0114 0.0053 -0.2463 0.1765 -0.0493 0.0108 0.1709 -0.2669 0.0932 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0760 0.0000 0.0000 0.0000 0.0000 -0.2266 0.0745 -0.0265 0.0241 97. (0.00017) RY*( 5) O 6 s( 9.67%)p 2.41( 23.31%)d 6.93( 67.01%) -0.0000 0.0057 0.3029 -0.0699 0.0087 -0.0137 0.1023 0.3303 0.0589 -0.0378 -0.1056 0.2799 -0.1379 0.0000 0.0000 0.0000 0.0000 0.2278 -0.0121 0.0000 0.0000 0.0000 0.0000 0.7356 -0.2756 -0.0257 0.0177 98. (0.00006) RY*( 6) O 6 s( 0.00%)p 1.00( 2.41%)d40.48( 97.59%) 99. (0.00004) RY*( 7) O 6 s( 11.95%)p 1.64( 19.60%)d 5.73( 68.46%) 100. (0.00000) RY*( 8) O 6 s( 0.04%)p99.99( 98.06%)d42.58( 1.90%) 101. (0.00000) RY*( 9) O 6 s( 89.52%)p 0.05( 4.52%)d 0.07( 5.96%) 102. (0.00001) RY*(10) O 6 s( 1.69%)p38.20( 64.68%)d19.86( 33.63%) 103. (0.00000) RY*(11) O 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 104. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 105. (0.00001) RY*(13) O 6 s( 0.03%)p99.99( 99.73%)d 9.09( 0.25%) 106. (0.00000) RY*(14) O 6 s( 0.24%)p 1.85( 0.45%)d99.99( 99.31%) 107. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 108. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 109. (0.00000) RY*(17) O 6 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.02%) 110. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 111. (0.00001) RY*(19) O 6 s( 0.47%)p99.99( 75.90%)d49.99( 23.63%) 112. (0.00000) RY*(20) O 6 s( 0.36%)p 6.95( 2.49%)d99.99( 97.15%) 113. (0.00001) RY*(21) O 6 s( 2.09%)p 4.81( 10.06%)d41.97( 87.85%) 114. (0.00000) RY*(22) O 6 s( 0.15%)p 5.45( 0.79%)d99.99( 99.06%) 115. (0.00218) RY*( 1) H 7 s( 99.37%)p 0.01( 0.63%) -0.0031 0.9968 0.0013 0.0428 0.0606 -0.0285 116. (0.00018) RY*( 2) H 7 s( 52.29%)p 0.91( 47.71%) -0.0017 -0.0471 0.7216 0.3809 0.5579 0.1440 117. (0.00011) RY*( 3) H 7 s( 7.76%)p11.89( 92.24%) 0.0018 0.0392 0.2757 0.4232 -0.7514 0.4228 118. (0.00007) RY*( 4) H 7 s( 39.66%)p 1.52( 60.34%) 119. (0.00006) RY*( 5) H 7 s( 0.95%)p99.99( 99.05%) 120. (0.00218) RY*( 1) H 8 s( 99.37%)p 0.01( 0.63%) -0.0031 0.9968 0.0013 0.0428 0.0606 0.0285 121. (0.00018) RY*( 2) H 8 s( 52.29%)p 0.91( 47.71%) -0.0017 -0.0471 0.7216 0.3809 0.5579 -0.1440 122. (0.00011) RY*( 3) H 8 s( 7.76%)p11.89( 92.24%) 0.0018 0.0392 0.2757 0.4232 -0.7514 -0.4228 123. (0.00007) RY*( 4) H 8 s( 39.66%)p 1.52( 60.34%) 124. (0.00006) RY*( 5) H 8 s( 0.95%)p99.99( 99.05%) 125. (0.00198) RY*( 1) H 9 s( 99.36%)p 0.01( 0.64%) -0.0035 0.9968 0.0011 0.0091 0.0796 0.0000 126. (0.00013) RY*( 2) H 9 s( 27.15%)p 2.68( 72.85%) -0.0020 -0.0638 0.5172 0.4197 0.7432 0.0000 127. (0.00010) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 128. (0.00007) RY*( 4) H 9 s( 58.77%)p 0.70( 41.23%) 129. (0.00005) RY*( 5) H 9 s( 14.75%)p 5.78( 85.25%) 130. (0.06887) BD*( 1) C 1 - C 2 ( 46.26%) 0.6802* C 1 s( 30.16%)p 2.31( 69.74%)d 0.00( 0.11%) -0.0003 -0.5490 0.0055 0.0087 -0.0007 -0.2699 -0.0092 0.0055 -0.0000 -0.7901 0.0000 0.0095 0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0149 0.0005 -0.0000 -0.0000 -0.0000 0.0000 0.0255 -0.0036 0.0136 0.0002 ( 53.74%) -0.7331* C 2 s( 28.90%)p 2.46( 71.06%)d 0.00( 0.04%) -0.0000 -0.5371 -0.0220 0.0006 -0.0013 0.2664 -0.0093 -0.0014 -0.0018 0.7994 -0.0014 -0.0200 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0102 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0166 -0.0010 0.0067 -0.0009 131. (0.01197) BD*( 1) C 1 - H 7 ( 40.84%) 0.6391* C 1 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0001 -0.4788 -0.0033 -0.0046 0.0002 0.4935 -0.0019 0.0016 -0.0005 0.1638 -0.0048 0.0049 0.0006 -0.7067 0.0011 -0.0006 -0.0015 -0.0067 0.0008 0.0231 0.0039 0.0092 -0.0001 -0.0071 -0.0017 -0.0133 -0.0030 ( 59.16%) -0.7691* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0023 0.0003 -0.0092 -0.0006 0.0125 132. (0.01197) BD*( 1) C 1 - H 8 ( 40.84%) 0.6391* C 1 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0001 -0.4788 -0.0033 -0.0046 0.0002 0.4935 -0.0019 0.0016 -0.0005 0.1638 -0.0048 0.0049 0.0006 0.7067 -0.0011 0.0006 0.0015 -0.0067 0.0008 -0.0231 -0.0039 -0.0092 0.0001 -0.0071 -0.0017 -0.0133 -0.0030 ( 59.16%) -0.7691* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0023 0.0003 -0.0092 -0.0006 -0.0125 133. (0.00924) BD*( 1) C 1 - H 9 ( 41.41%) 0.6435* C 1 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0002 -0.4896 -0.0037 -0.0004 0.0001 -0.6624 0.0014 0.0029 0.0002 0.5662 -0.0049 0.0070 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0256 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0026 0.0127 0.0041 ( 58.59%) -0.7654* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0029 -0.0001 0.0126 -0.0100 -0.0000 134. (0.03884) BD*( 1) C 2 - C 3 ( 49.32%) 0.7023* C 2 s( 40.28%)p 1.48( 59.67%)d 0.00( 0.04%) -0.0001 -0.6347 -0.0045 -0.0008 0.0000 -0.7518 0.0071 0.0091 0.0021 -0.1757 0.0212 -0.0028 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0073 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 0.0041 0.0060 -0.0055 ( 50.68%) -0.7119* C 3 s( 38.75%)p 1.58( 61.07%)d 0.00( 0.19%) -0.0001 -0.6224 0.0092 -0.0001 -0.0018 0.7662 -0.0648 -0.0046 0.0025 0.1392 -0.0081 -0.0018 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0106 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0320 -0.0020 0.0266 -0.0020 135. (0.36170) BD*( 2) C 2 - C 3 ( 67.56%) 0.8219* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0440 0.0226 0.0052 0.0000 0.0000 0.0288 0.0045 0.0024 -0.0003 0.0000 0.0000 0.0000 0.0000 ( 32.44%) -0.5696* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0805 0.0040 0.0005 0.0000 0.0000 -0.0178 -0.0000 -0.0139 0.0059 0.0000 0.0000 0.0000 0.0000 136. (0.01840) BD*( 1) C 2 - O 6 ( 64.52%) 0.8032* C 2 s( 30.72%)p 2.25( 69.19%)d 0.00( 0.09%) -0.0000 0.5533 -0.0320 -0.0008 -0.0021 -0.6013 0.0405 0.0041 0.0001 0.5714 -0.0473 -0.0023 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0030 0.0000 0.0000 0.0000 0.0000 0.0026 0.0004 -0.0144 0.0023 ( 35.48%) -0.5957* O 6 s( 39.25%)p 1.54( 60.33%)d 0.01( 0.42%) 0.0000 0.6264 -0.0091 -0.0050 -0.0001 0.5825 -0.0218 0.0037 -0.0018 -0.5130 0.0198 -0.0042 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0057 0.0005 -0.0314 -0.0021 137. (0.00729) BD*( 1) C 3 - H 4 ( 42.24%) 0.6499* C 3 s( 30.68%)p 2.26( 69.24%)d 0.00( 0.08%) 0.0005 -0.5539 -0.0027 0.0021 0.0009 -0.5583 0.0416 -0.0059 0.0009 0.6150 -0.0245 -0.0085 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0203 0.0080 -0.0000 -0.0000 -0.0000 -0.0000 0.0094 -0.0016 0.0156 0.0013 ( 57.76%) -0.7600* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0002 0.0115 -0.0149 -0.0000 138. (0.00803) BD*( 1) C 3 - H 5 ( 41.57%) 0.6448* C 3 s( 30.46%)p 2.28( 69.47%)d 0.00( 0.07%) 0.0003 -0.5519 -0.0033 -0.0014 0.0009 -0.3051 0.0238 -0.0043 -0.0000 -0.7745 0.0359 0.0027 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0098 -0.0060 -0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.0060 0.0139 0.0021 ( 58.43%) -0.7644* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0000 0.0035 0.0197 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 73.2 90.0 70.7 2.5 90.0 251.8 1.4 2. BD ( 1) C 1 - H 7 36.5 196.7 36.3 198.5 1.1 -- -- -- 3. BD ( 1) C 1 - H 8 143.5 196.7 143.7 198.5 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 10.2 90.0 12.0 1.8 -- -- -- 6. BD ( 2) C 2 - C 3 90.0 10.2 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 6 90.0 137.9 90.0 136.9 1.0 -- -- -- 9. BD ( 1) C 3 - H 5 90.0 70.0 90.0 68.7 1.2 -- -- -- 14. LP ( 1) O 6 -- -- 90.0 139.8 -- -- -- -- 15. LP ( 2) O 6 -- -- 90.0 49.0 -- -- -- -- 16. LP ( 3) O 6 -- -- 0.0 0.0 -- -- -- -- 135. BD*( 2) C 2 - C 3 90.0 10.2 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 / 62. RY*( 2) C 3 1.41 1.43 0.040 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) O 6 1.59 1.10 0.037 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 2 - C 3 1.04 1.19 0.032 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 3 - H 5 3.07 1.05 0.051 2. BD ( 1) C 1 - H 7 / 43. RY*( 5) C 2 0.53 1.39 0.024 2. BD ( 1) C 1 - H 7 /134. BD*( 1) C 2 - C 3 1.64 1.11 0.038 2. BD ( 1) C 1 - H 7 /135. BD*( 2) C 2 - C 3 3.09 0.56 0.041 3. BD ( 1) C 1 - H 8 / 43. RY*( 5) C 2 0.53 1.39 0.024 3. BD ( 1) C 1 - H 8 /134. BD*( 1) C 2 - C 3 1.64 1.11 0.038 3. BD ( 1) C 1 - H 8 /135. BD*( 2) C 2 - C 3 3.09 0.56 0.041 4. BD ( 1) C 1 - H 9 / 40. RY*( 2) C 2 0.69 1.82 0.032 4. BD ( 1) C 1 - H 9 / 42. RY*( 4) C 2 0.52 2.13 0.030 4. BD ( 1) C 1 - H 9 /136. BD*( 1) C 2 - O 6 3.56 1.09 0.056 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 0.99 1.07 0.029 5. BD ( 1) C 2 - C 3 / 93. RY*( 1) O 6 0.80 1.19 0.028 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 1 - C 2 1.01 1.06 0.030 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 2 - O 6 1.77 1.26 0.042 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 3 - H 4 0.83 1.14 0.027 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - H 5 0.81 1.14 0.027 6. BD ( 2) C 2 - C 3 / 94. RY*( 2) O 6 1.38 0.71 0.028 6. BD ( 2) C 2 - C 3 /131. BD*( 1) C 1 - H 7 2.54 0.61 0.035 6. BD ( 2) C 2 - C 3 /132. BD*( 1) C 1 - H 8 2.54 0.61 0.035 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 2 - C 3 2.75 0.28 0.027 7. BD ( 1) C 2 - O 6 / 39. RY*( 1) C 2 1.31 1.87 0.044 7. BD ( 1) C 2 - O 6 /133. BD*( 1) C 1 - H 9 0.73 1.32 0.028 7. BD ( 1) C 2 - O 6 /134. BD*( 1) C 2 - C 3 2.53 1.54 0.056 7. BD ( 1) C 2 - O 6 /137. BD*( 1) C 3 - H 4 1.20 1.40 0.037 8. BD ( 1) C 3 - H 4 / 40. RY*( 2) C 2 1.85 1.80 0.052 8. BD ( 1) C 3 - H 4 / 42. RY*( 4) C 2 1.10 2.11 0.043 8. BD ( 1) C 3 - H 4 /134. BD*( 1) C 2 - C 3 0.61 1.09 0.023 8. BD ( 1) C 3 - H 4 /136. BD*( 1) C 2 - O 6 6.83 1.07 0.076 9. BD ( 1) C 3 - H 5 / 39. RY*( 1) C 2 1.56 1.42 0.042 9. BD ( 1) C 3 - H 5 / 44. RY*( 6) C 2 0.60 2.02 0.031 9. BD ( 1) C 3 - H 5 /130. BD*( 1) C 1 - C 2 5.60 0.87 0.063 9. BD ( 1) C 3 - H 5 /134. BD*( 1) C 2 - C 3 0.98 1.08 0.029 10. CR ( 1) C 1 / 40. RY*( 2) C 2 0.85 11.33 0.088 11. CR ( 1) C 2 / 63. RY*( 3) C 3 0.88 10.84 0.087 11. CR ( 1) C 2 /134. BD*( 1) C 2 - C 3 0.90 10.67 0.088 12. CR ( 1) C 3 / 39. RY*( 1) C 2 0.76 10.91 0.081 12. CR ( 1) C 3 / 40. RY*( 2) C 2 1.80 11.28 0.127 12. CR ( 1) C 3 / 42. RY*( 4) C 2 0.78 11.60 0.085 12. CR ( 1) C 3 / 88. RY*( 1) H 5 0.52 10.76 0.067 12. CR ( 1) C 3 /130. BD*( 1) C 1 - C 2 0.84 10.36 0.085 12. CR ( 1) C 3 /136. BD*( 1) C 2 - O 6 1.20 10.56 0.101 13. CR ( 1) O 6 / 39. RY*( 1) C 2 5.61 19.72 0.298 13. CR ( 1) O 6 /134. BD*( 1) C 2 - C 3 1.12 19.39 0.133 14. LP ( 1) O 6 / 39. RY*( 1) C 2 15.27 1.57 0.139 14. LP ( 1) O 6 / 51. RY*( 13) C 2 0.89 3.20 0.048 14. LP ( 1) O 6 /130. BD*( 1) C 1 - C 2 1.69 1.02 0.037 14. LP ( 1) O 6 /134. BD*( 1) C 2 - C 3 4.09 1.24 0.064 15. LP ( 2) O 6 / 40. RY*( 2) C 2 1.24 1.51 0.040 15. LP ( 2) O 6 / 42. RY*( 4) C 2 0.92 1.82 0.037 15. LP ( 2) O 6 / 58. RY*( 20) C 2 0.51 3.14 0.037 15. LP ( 2) O 6 /130. BD*( 1) C 1 - C 2 19.79 0.58 0.097 15. LP ( 2) O 6 /133. BD*( 1) C 1 - H 9 1.33 0.59 0.026 15. LP ( 2) O 6 /134. BD*( 1) C 2 - C 3 13.09 0.80 0.093 16. LP ( 3) O 6 / 41. RY*( 3) C 2 1.42 2.92 0.063 16. LP ( 3) O 6 / 57. RY*( 19) C 2 0.55 0.72 0.020 16. LP ( 3) O 6 / 94. RY*( 2) O 6 0.65 0.68 0.021 16. LP ( 3) O 6 /135. BD*( 2) C 2 - C 3 94.63 0.25 0.137 135. BD*( 2) C 2 - C 3 / 41. RY*( 3) C 2 0.90 2.67 0.103 135. BD*( 2) C 2 - C 3 / 61. RY*( 1) C 3 4.78 0.22 0.067 135. BD*( 2) C 2 - C 3 / 71. RY*( 11) C 3 0.59 0.55 0.038 135. BD*( 2) C 2 - C 3 / 75. RY*( 15) C 3 0.56 1.38 0.058 135. BD*( 2) C 2 - C 3 / 94. RY*( 2) O 6 1.45 0.44 0.053 135. BD*( 2) C 2 - C 3 /131. BD*( 1) C 1 - H 7 1.27 0.33 0.042 135. BD*( 2) C 2 - C 3 /132. BD*( 1) C 1 - H 8 1.27 0.33 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5O) 1. BD ( 1) C 1 - C 2 1.98622 -0.40174 138(v),93(v),62(v),134(g) 2. BD ( 1) C 1 - H 7 1.98482 -0.32307 135(v),134(v),43(v) 3. BD ( 1) C 1 - H 8 1.98482 -0.32307 135(v),134(v),43(v) 4. BD ( 1) C 1 - H 9 1.99111 -0.33002 136(v),40(v),42(v) 5. BD ( 1) C 2 - C 3 1.99033 -0.49552 136(g),130(g),17(v),137(g) 138(g),93(v) 6. BD ( 2) C 2 - C 3 1.97310 -0.04403 135(g),131(v),132(v),94(v) 7. BD ( 1) C 2 - O 6 1.99447 -0.75584 134(g),39(g),137(v),133(v) 8. BD ( 1) C 3 - H 4 1.98593 -0.30828 136(v),40(v),42(v),134(g) 9. BD ( 1) C 3 - H 5 1.98528 -0.30094 130(v),39(v),134(g),44(v) 10. CR ( 1) C 1 1.99930 -9.84717 40(v) 11. CR ( 1) C 2 1.99916 -9.88706 134(g),63(v) 12. CR ( 1) C 3 1.99915 -9.79686 40(v),136(v),130(v),42(v) 39(v),88(v) 13. CR ( 1) O 6 1.99978 -18.60866 39(v),134(v) 14. LP ( 1) O 6 1.97591 -0.45620 39(v),134(v),130(v),51(v) 15. LP ( 2) O 6 1.88999 -0.01889 130(v),134(v),133(r),40(v) 42(v),58(v) 16. LP ( 3) O 6 1.65045 -0.01494 135(v),41(v),94(g),57(v) 17. RY*( 1) C 1 0.00566 0.57913 18. RY*( 2) C 1 0.00252 0.77735 19. RY*( 3) C 1 0.00183 0.56459 20. RY*( 4) C 1 0.00064 1.00441 21. RY*( 5) C 1 0.00052 1.56240 22. RY*( 6) C 1 0.00020 1.39687 23. RY*( 7) C 1 0.00009 1.89877 24. RY*( 8) C 1 0.00001 1.18657 25. RY*( 9) C 1 0.00001 2.47415 26. RY*( 10) C 1 0.00001 1.07613 27. RY*( 11) C 1 0.00000 0.60012 28. RY*( 12) C 1 0.00000 3.07625 29. RY*( 13) C 1 0.00000 23.16465 30. RY*( 14) C 1 0.00000 3.25548 31. RY*( 15) C 1 0.00000 1.72198 32. RY*( 16) C 1 0.00000 3.18683 33. RY*( 17) C 1 0.00000 2.84520 34. RY*( 18) C 1 0.00000 3.16475 35. RY*( 19) C 1 0.00001 1.85109 36. RY*( 20) C 1 0.00000 3.39785 37. RY*( 21) C 1 0.00001 1.51352 38. RY*( 22) C 1 0.00000 3.18578 39. RY*( 1) C 2 0.01530 1.11450 40. RY*( 2) C 2 0.00771 1.48758 41. RY*( 3) C 2 0.00232 2.90239 42. RY*( 4) C 2 0.00222 1.80026 43. RY*( 5) C 2 0.00143 1.06617 44. RY*( 6) C 2 0.00116 1.72347 45. RY*( 7) C 2 0.00021 2.80878 46. RY*( 8) C 2 0.00021 2.98035 47. RY*( 9) C 2 0.00007 2.80829 48. RY*( 10) C 2 0.00003 2.83397 49. RY*( 11) C 2 0.00002 2.14360 50. RY*( 12) C 2 0.00000 2.85631 51. RY*( 13) C 2 0.00000 2.74202 52. RY*( 14) C 2 0.00000 2.69194 53. RY*( 15) C 2 0.00000 19.36664 54. RY*( 16) C 2 0.00000 2.56566 55. RY*( 17) C 2 0.00000 2.68005 56. RY*( 18) C 2 0.00000 2.31780 57. RY*( 19) C 2 0.00000 0.70185 58. RY*( 20) C 2 0.00000 3.12554 59. RY*( 21) C 2 0.00000 2.99001 60. RY*( 22) C 2 0.00000 2.70873 61. RY*( 1) C 3 0.00486 0.44994 62. RY*( 2) C 3 0.00290 1.03132 63. RY*( 3) C 3 0.00119 0.95604 64. RY*( 4) C 3 0.00049 0.96316 65. RY*( 5) C 3 0.00023 1.31676 66. RY*( 6) C 3 0.00015 2.35755 67. RY*( 7) C 3 0.00005 2.07909 68. RY*( 8) C 3 0.00004 0.88218 69. RY*( 9) C 3 0.00003 1.34710 70. RY*( 10) C 3 0.00000 22.76860 71. RY*( 11) C 3 0.00000 0.78064 72. RY*( 12) C 3 0.00000 2.87277 73. RY*( 13) C 3 0.00001 1.39968 74. RY*( 14) C 3 0.00000 3.04395 75. RY*( 15) C 3 0.00000 1.60991 76. RY*( 16) C 3 0.00000 3.04965 77. RY*( 17) C 3 0.00000 1.37780 78. RY*( 18) C 3 0.00000 3.45437 79. RY*( 19) C 3 0.00000 1.72397 80. RY*( 20) C 3 0.00000 3.51838 81. RY*( 21) C 3 0.00000 3.45591 82. RY*( 22) C 3 0.00000 3.57505 83. RY*( 1) H 4 0.00094 0.74422 84. RY*( 2) H 4 0.00027 2.00093 85. RY*( 3) H 4 0.00014 2.39659 86. RY*( 4) H 4 0.00006 2.56106 87. RY*( 5) H 4 0.00004 2.81054 88. RY*( 1) H 5 0.00185 0.96805 89. RY*( 2) H 5 0.00037 2.00429 90. RY*( 3) H 5 0.00015 2.26303 91. RY*( 4) H 5 0.00005 2.43292 92. RY*( 5) H 5 0.00004 2.85290 93. RY*( 1) O 6 0.00584 0.69898 94. RY*( 2) O 6 0.00341 0.66951 95. RY*( 3) O 6 0.00041 0.99385 96. RY*( 4) O 6 0.00034 1.49399 97. RY*( 5) O 6 0.00017 2.68746 98. RY*( 6) O 6 0.00006 1.90442 99. RY*( 7) O 6 0.00004 1.74958 100. RY*( 8) O 6 0.00000 5.41985 101. RY*( 9) O 6 0.00000 1.43436 102. RY*( 10) O 6 0.00001 1.97717 103. RY*( 11) O 6 0.00000 1.27553 104. RY*( 12) O 6 0.00000 5.23836 105. RY*( 13) O 6 0.00001 5.45851 106. RY*( 14) O 6 0.00000 7.08012 107. RY*( 15) O 6 0.00000 1.84717 108. RY*( 16) O 6 0.00000 6.92934 109. RY*( 17) O 6 0.00000 49.90817 110. RY*( 18) O 6 0.00000 6.93545 111. RY*( 19) O 6 0.00001 1.54475 112. RY*( 20) O 6 0.00000 6.59121 113. RY*( 21) O 6 0.00001 1.77692 114. RY*( 22) O 6 0.00000 7.07772 115. RY*( 1) H 7 0.00218 0.85267 116. RY*( 2) H 7 0.00018 2.09241 117. RY*( 3) H 7 0.00011 2.23075 118. RY*( 4) H 7 0.00007 2.35901 119. RY*( 5) H 7 0.00006 2.76041 120. RY*( 1) H 8 0.00218 0.85267 121. RY*( 2) H 8 0.00018 2.09241 122. RY*( 3) H 8 0.00011 2.23075 123. RY*( 4) H 8 0.00007 2.35901 124. RY*( 5) H 8 0.00006 2.76041 125. RY*( 1) H 9 0.00198 0.74274 126. RY*( 2) H 9 0.00013 2.18227 127. RY*( 3) H 9 0.00010 2.06348 128. RY*( 4) H 9 0.00007 2.72342 129. RY*( 5) H 9 0.00005 2.59798 130. BD*( 1) C 1 - C 2 0.06887 0.56558 131. BD*( 1) C 1 - H 7 0.01197 0.56232 132. BD*( 1) C 1 - H 8 0.01197 0.56232 133. BD*( 1) C 1 - H 9 0.00924 0.56625 134. BD*( 1) C 2 - C 3 0.03884 0.78388 135. BD*( 2) C 2 - C 3 0.36170 0.23285 61(g),94(v),131(v),132(v) 41(g),71(g),75(g) 136. BD*( 1) C 2 - O 6 0.01840 0.76350 137. BD*( 1) C 3 - H 4 0.00729 0.64140 138. BD*( 1) C 3 - H 5 0.00803 0.64839 ------------------------------- Total Lewis 31.38981 ( 98.0932%) Valence non-Lewis 0.53630 ( 1.6759%) Rydberg non-Lewis 0.07390 ( 0.2309%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5O( -1) acetone enolate Cs\\-1,1\C\C,1,1.54403408\C,2,1.383357379,1,117.03 00962\H,3,1.084406941,2,121.5295772,1,0.,0\H,3,1.085552606,2,120.22398 9,1,180.,0\O,2,1.271537942,1,115.2618358,3,180.,0\H,1,1.095813302,2,10 9.1744324,3,121.6937081,0\H,1,1.095813302,2,109.1744324,3,-121.6937081 ,0\H,1,1.095411424,2,113.4160246,3,0.,0\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-192.6246084\RMSD=5.276e-09\Dipole=0.4709352,0.,-1.1953737\Q uadrupole=-2.7669949,2.3811149,0.38588,0.,0.5794423,0.\PG=CS [SG(C3H3O 1),X(H2)]\\@ The archive entry for this job was punched. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 1 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:54:58 2026.