Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672927/Gau-29502.inp" -scrdir="/scratch/webmo-13362/672927/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29503. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- C3H5O(-1) acetone enolate ------------------------- 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 1.54406 B2 1.38336 B3 1.08554 B4 1.08442 B5 1.27154 B6 1.09582 B7 1.09582 B8 1.09539 A1 117.02551 A2 120.22605 A3 121.5296 A4 115.26571 A5 109.1613 A6 109.1613 A7 113.40375 D1 180. D2 0. D3 180. D4 121.62796 D5 -121.62796 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 1.544062 3 6 0 1.232299 0.000000 2.172641 4 1 0 1.292905 0.000000 3.256484 5 1 0 2.157467 0.000000 1.606920 6 8 0 -1.149899 0.000000 2.086775 7 1 0 -0.542814 -0.881368 -0.359680 8 1 0 -0.542814 0.881368 -0.359680 9 1 0 1.005269 0.000000 -0.435097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544062 0.000000 3 C 2.497784 1.383355 0.000000 4 H 3.503754 2.145692 1.085536 0.000000 5 H 2.690140 2.158382 1.084424 1.862398 0.000000 6 O 2.382624 1.271537 2.383745 2.708415 3.341995 7 H 1.095822 2.166954 3.215662 4.150099 3.454829 8 H 1.095822 2.166954 3.215662 4.150099 3.454829 9 H 1.095388 2.219828 2.617601 3.702769 2.344652 6 7 8 9 6 O 0.000000 7 H 2.670301 0.000000 8 H 2.670301 1.762736 0.000000 9 H 3.317316 1.782992 1.782992 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 -0.447842 -1.303675 0.000000 2 6 0 0.000000 0.174014 0.000000 3 6 0 1.361641 0.418155 0.000000 4 1 0 1.734002 1.437830 0.000000 5 1 0 2.082958 -0.391584 0.000000 6 8 0 -0.943061 1.026917 0.000000 7 1 0 -1.071645 -1.490455 0.881368 8 1 0 -1.071645 -1.490455 -0.881368 9 1 0 0.388019 -2.011638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4629402 9.4011631 5.1085881 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 111.5450261756 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) = -192.624607946 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 -- -18.85082 -10.01543 -9.98544 -9.92948 -0.76918 Alpha occ. eigenvalues -- -0.55111 -0.48140 -0.31222 -0.24739 -0.24187 Alpha occ. eigenvalues -- -0.23968 -0.18254 -0.15832 -0.12793 -0.02195 Alpha occ. eigenvalues -- 0.01182 Alpha virt. eigenvalues -- 0.13786 0.15991 0.18073 0.18257 0.19227 Alpha virt. eigenvalues -- 0.20316 0.21490 0.24251 0.24866 0.26085 Alpha virt. eigenvalues -- 0.26268 0.26698 0.28624 0.33698 0.34202 Alpha virt. eigenvalues -- 0.35706 0.38114 0.39118 0.41880 0.43353 Alpha virt. eigenvalues -- 0.45019 0.47191 0.50415 0.54336 0.57292 Alpha virt. eigenvalues -- 0.59100 0.60663 0.65155 0.67809 0.72173 Alpha virt. eigenvalues -- 0.72970 0.74593 0.78038 0.78378 0.80279 Alpha virt. eigenvalues -- 0.82348 0.83668 0.87323 0.88563 0.89242 Alpha virt. eigenvalues -- 0.94342 0.97493 0.99540 1.02475 1.05669 Alpha virt. eigenvalues -- 1.08902 1.20805 1.23435 1.27420 1.28357 Alpha virt. eigenvalues -- 1.31186 1.34867 1.35101 1.41447 1.44094 Alpha virt. eigenvalues -- 1.45080 1.49094 1.56899 1.63040 1.66416 Alpha virt. eigenvalues -- 1.69562 1.86241 1.90060 1.91491 1.95831 Alpha virt. eigenvalues -- 1.97640 2.02206 2.02941 2.09636 2.21225 Alpha virt. eigenvalues -- 2.31819 2.32631 2.41343 2.42052 2.49292 Alpha virt. eigenvalues -- 2.50132 2.51041 2.54962 2.63412 2.69778 Alpha virt. eigenvalues -- 2.78143 2.80696 2.83818 2.96314 3.00444 Alpha virt. eigenvalues -- 3.02953 3.07679 3.11813 3.31866 3.35771 Alpha virt. eigenvalues -- 3.39062 3.40902 3.42450 3.51835 3.52511 Alpha virt. eigenvalues -- 3.58393 3.59795 3.64921 3.69455 3.78502 Alpha virt. eigenvalues -- 3.82558 3.84442 3.89029 3.99581 4.12890 Alpha virt. eigenvalues -- 4.35306 4.38031 4.43472 4.47968 4.95053 Alpha virt. eigenvalues -- 5.30443 5.47792 6.16444 7.05874 7.09734 Alpha virt. eigenvalues -- 7.28362 7.47337 7.47733 24.07305 24.15334 Alpha virt. eigenvalues -- 24.33690 50.26506 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.85082 -10.01543 -9.98544 -9.92948 -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 -0.02243 3 2PX -0.00008 0.00012 -0.00002 -0.00002 0.00013 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 0.05891 7 3PX 0.00017 -0.00017 -0.00047 0.00011 -0.00015 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 0.00286 0.01564 11 4PX 0.00248 0.00058 -0.00111 0.00073 -0.01437 12 4PY -0.00066 0.00112 -0.00236 0.00107 0.00951 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00579 -0.00152 -0.00368 -0.01986 -0.03439 15 5PX 0.00005 0.00003 0.00002 -0.00213 0.00066 16 5PY 0.00163 -0.00066 0.00026 -0.00479 -0.01099 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00009 -0.00009 -0.00005 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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0.00087 138 4PZ 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.10325 2 2S 0.88530 3 2PX 0.21824 4 2PY 0.21697 5 2PZ 0.21644 6 3S 0.75873 7 3PX 0.48136 8 3PY 0.50109 9 3PZ 0.48030 10 4S 0.42507 11 4PX 0.29543 12 4PY 0.30322 13 4PZ 0.30421 14 5S -0.03242 15 5PX 0.04936 16 5PY 0.04040 17 5PZ 0.03358 18 6D 0 0.00243 19 6D+1 0.00368 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 0.00889 27 7D-2 0.01254 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 0.51662 35 3PY 0.47519 36 3PZ 0.39230 37 4S 0.27260 38 4PX 0.01377 39 4PY 0.05612 40 4PZ 0.25726 41 5S -0.09108 42 5PX 0.14815 43 5PY 0.10297 44 5PZ -0.01531 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 0.06521 52 7D-1 0.01826 53 7D+2 0.09005 54 7D-2 0.04202 55 3 C 1S 1.10315 56 2S 0.88552 57 2PX 0.22634 58 2PY 0.21428 59 2PZ 0.21819 60 3S 0.74584 61 3PX 0.48341 62 3PY 0.45375 63 3PZ 0.49693 64 4S 0.42719 65 4PX 0.22148 66 4PY 0.22942 67 4PZ 0.53454 68 5S -0.09784 69 5PX 0.04037 70 5PY 0.04675 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 0.00336 81 7D-2 0.01078 82 4 H 1S 0.27896 83 2S 0.53074 84 3S 0.13162 85 4PX 0.00455 86 4PY 0.01401 87 4PZ 0.00988 88 5 H 1S 0.28041 89 2S 0.53280 90 3S 0.14255 91 4PX 0.00872 92 4PY 0.00988 93 4PZ 0.01031 94 6 O 1S 1.08393 95 2S 0.90905 96 2PX 0.32258 97 2PY 0.33339 98 2PZ 0.31440 99 3S 0.99749 100 3PX 0.67229 101 3PY 0.68655 102 3PZ 0.65182 103 4S 0.91017 104 4PX 0.49638 105 4PY 0.50997 106 4PZ 0.56294 107 5S 0.05536 108 5PX 0.04116 109 5PY 0.05667 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 0.00516 118 7D-1 0.00441 119 7D+2 0.00585 120 7D-2 0.00615 121 7 H 1S 0.27947 122 2S 0.50962 123 3S 0.10669 124 4PX 0.00823 125 4PY 0.00515 126 4PZ 0.01083 127 8 H 1S 0.27947 128 2S 0.50962 129 3S 0.10669 130 4PX 0.00823 131 4PY 0.00515 132 4PZ 0.01083 133 9 H 1S 0.28105 134 2S 0.51016 135 3S 0.12114 136 4PX 0.01024 137 4PY 0.00970 138 4PZ 0.00489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.493497 0.726257 -1.816369 0.023326 0.076007 -0.270954 2 C 0.726257 5.592329 -1.103306 -0.023193 0.054394 0.658661 3 C -1.816369 -1.103306 8.924920 0.379329 0.209887 -0.219355 4 H 0.023326 -0.023193 0.379329 0.648645 -0.053604 -0.004078 5 H 0.076007 0.054394 0.209887 -0.053604 0.694299 0.009293 6 O -0.270954 0.658661 -0.219355 -0.004078 0.009293 8.498486 7 H 0.406269 -0.033719 -0.017725 -0.000460 0.000908 0.002146 8 H 0.406269 -0.033719 -0.017725 -0.000460 0.000908 0.002146 9 H 0.289561 -0.068031 0.135506 0.000249 -0.007413 0.013371 7 8 9 1 C 0.406269 0.406269 0.289561 2 C -0.033719 -0.033719 -0.068031 3 C -0.017725 -0.017725 0.135506 4 H -0.000460 -0.000460 0.000249 5 H 0.000908 0.000908 -0.007413 6 O 0.002146 0.002146 0.013371 7 H 0.649577 -0.047152 -0.039862 8 H -0.047152 0.649577 -0.039862 9 H -0.039862 -0.039862 0.653668 Mulliken charges: 1 1 C -0.333864 2 C 0.230328 3 C -0.475162 4 H 0.030245 5 H 0.015321 6 O -0.689717 7 H 0.080018 8 H 0.080018 9 H 0.062813 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111016 2 C 0.230328 3 C -0.429596 6 O -0.689717 Electronic spatial extent (au): = 296.8252 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2649 Y= -3.2549 Z= 0.0000 Tot= 3.2657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7673 YY= -35.1031 ZZ= -31.6251 XY= 1.8246 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9355 YY= -0.2713 ZZ= 3.2067 XY= 1.8246 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7202 YYY= 1.7435 ZZZ= 0.0000 XYY= 2.9728 XXY= -4.9590 XXZ= 0.0000 XZZ= -7.9793 YZZ= -0.9861 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.4898 YYYY= -227.6075 ZZZZ= -58.6145 XXXY= -15.2522 XXXZ= -0.0000 YYYX= -13.1909 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -74.8375 XXZZ= -53.8645 YYZZ= -45.7518 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.6206 N-N= 1.115450261756D+02 E-N=-6.802871552986D+02 KE= 1.918291777748D+02 Symmetry A' KE= 1.838766799408D+02 Symmetry A" KE= 7.952497833925D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.850815 29.129357 2 O -10.015431 15.959549 3 O -9.985437 15.954944 4 O -9.929479 15.954430 5 O -0.769185 2.573440 6 O -0.551107 1.524173 7 O -0.481396 1.464033 8 O -0.312221 1.534085 9 O -0.247389 1.153163 10 O -0.241870 0.964966 11 O -0.239683 1.232374 12 O -0.182541 1.720332 13 O -0.158321 1.514774 14 O -0.127935 1.585958 15 O -0.021953 2.223688 16 O 0.011820 1.425325 17 V 0.137860 0.245770 18 V 0.159914 0.221533 19 V 0.180732 0.307221 20 V 0.182570 0.225099 21 V 0.192270 0.213004 22 V 0.203162 0.206516 23 V 0.214903 0.451082 24 V 0.242509 0.297376 25 V 0.248664 0.248122 26 V 0.260851 0.253608 27 V 0.262682 1.118786 28 V 0.266976 0.326167 29 V 0.286239 0.290964 30 V 0.336977 0.707043 31 V 0.342019 0.997759 32 V 0.357057 0.817756 33 V 0.381140 0.996439 34 V 0.391177 0.773480 35 V 0.418797 0.699282 36 V 0.433534 1.123357 37 V 0.450188 0.746765 38 V 0.471912 0.948412 39 V 0.504145 0.773654 40 V 0.543359 1.158904 41 V 0.572919 0.861547 42 V 0.591004 1.356894 43 V 0.606628 0.994320 44 V 0.651553 1.887995 45 V 0.678087 1.537752 46 V 0.721735 1.560386 47 V 0.729705 1.661652 48 V 0.745933 1.482449 49 V 0.780377 1.611966 50 V 0.783780 1.470998 51 V 0.802788 1.294496 52 V 0.823482 1.769117 53 V 0.836676 1.895969 54 V 0.873229 1.961375 55 V 0.885627 2.072972 56 V 0.892417 1.287854 57 V 0.943418 2.361923 58 V 0.974933 2.023532 59 V 0.995403 1.771246 60 V 1.024746 1.824563 61 V 1.056694 1.572967 62 V 1.089021 1.502323 63 V 1.208049 1.589016 64 V 1.234348 1.615005 65 V 1.274205 1.630775 66 V 1.283567 1.848252 67 V 1.311863 2.088729 68 V 1.348667 1.876889 69 V 1.351008 2.428557 70 V 1.414469 2.454847 71 V 1.440943 2.206545 72 V 1.450797 2.585656 73 V 1.490936 2.223637 74 V 1.568985 2.447642 75 V 1.630398 2.099892 76 V 1.664164 2.905305 77 V 1.695617 2.879252 78 V 1.862413 2.468191 79 V 1.900601 2.440550 80 V 1.914913 3.880779 81 V 1.958306 2.439213 82 V 1.976396 2.739895 83 V 2.022063 2.809118 84 V 2.029406 2.549775 85 V 2.096358 2.766281 86 V 2.212251 3.394228 87 V 2.318187 3.730316 88 V 2.326310 3.416908 89 V 2.413429 3.945066 90 V 2.420523 3.476394 91 V 2.492924 3.886479 92 V 2.501316 3.090009 93 V 2.510413 4.020437 94 V 2.549621 3.475053 95 V 2.634121 3.799567 96 V 2.697776 3.586252 97 V 2.781428 4.024632 98 V 2.806960 4.083811 99 V 2.838177 4.040727 100 V 2.963140 4.763804 101 V 3.004438 5.828506 102 V 3.029530 4.655143 103 V 3.076793 4.403134 104 V 3.118131 6.247711 105 V 3.318660 5.655589 106 V 3.357711 5.835424 107 V 3.390625 5.642543 108 V 3.409017 5.604619 109 V 3.424504 4.881021 110 V 3.518345 6.265741 111 V 3.525109 5.118615 112 V 3.583931 5.919958 113 V 3.597949 5.109042 114 V 3.649207 5.776882 115 V 3.694546 5.198542 116 V 3.785015 6.040525 117 V 3.825576 6.305151 118 V 3.844419 5.390136 119 V 3.890295 5.677313 120 V 3.995809 5.820184 121 V 4.128897 5.763627 122 V 4.353061 6.362176 123 V 4.380308 6.219287 124 V 4.434719 6.984859 125 V 4.479678 6.631240 126 V 4.950528 7.602648 127 V 5.304434 11.816716 128 V 5.477921 11.830962 129 V 6.164443 12.159367 130 V 7.058738 10.194040 131 V 7.097344 10.239142 132 V 7.283623 10.429194 133 V 7.473372 10.600428 134 V 7.477327 10.663413 135 V 24.073050 60.332581 136 V 24.153336 60.342664 137 V 24.336903 60.428914 138 V 50.265062 123.691672 Total kinetic energy from orbitals= 1.918291777748D+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 Storage needed: 57804 in NPA, 76698 in NBO ( 805305873 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 -9.84721 2 C 1 S Val( 2S) 1.11480 -0.07871 3 C 1 S Ryd( 4S) 0.00092 1.10974 4 C 1 S Ryd( 3S) 0.00037 0.89900 5 C 1 S Ryd( 5S) 0.00000 23.44682 6 C 1 px Val( 2p) 1.18233 0.09053 7 C 1 px Ryd( 4p) 0.00456 0.62536 8 C 1 px Ryd( 3p) 0.00029 0.58317 9 C 1 px Ryd( 5p) 0.00005 3.21765 10 C 1 py Val( 2p) 1.13706 0.08136 11 C 1 py Ryd( 3p) 0.00230 0.57017 12 C 1 py Ryd( 4p) 0.00056 0.65156 13 C 1 py Ryd( 5p) 0.00007 3.10459 14 C 1 pz Val( 2p) 1.18857 0.08432 15 C 1 pz Ryd( 4p) 0.00149 0.56024 16 C 1 pz Ryd( 3p) 0.00001 0.54236 17 C 1 pz Ryd( 5p) 0.00004 3.20730 18 C 1 dxy Ryd( 3d) 0.00143 1.92407 19 C 1 dxy Ryd( 4d) 0.00006 3.29286 20 C 1 dxz Ryd( 3d) 0.00144 1.85997 21 C 1 dxz Ryd( 4d) 0.00010 3.23121 22 C 1 dyz Ryd( 3d) 0.00063 1.54759 23 C 1 dyz Ryd( 4d) 0.00004 2.93252 24 C 1 dx2y2 Ryd( 3d) 0.00102 1.86067 25 C 1 dx2y2 Ryd( 4d) 0.00006 3.19619 26 C 1 dz2 Ryd( 3d) 0.00090 1.86439 27 C 1 dz2 Ryd( 4d) 0.00011 3.26830 28 C 2 S Cor( 1S) 1.99916 -9.88716 29 C 2 S Val( 2S) 0.84066 0.08191 30 C 2 S Ryd( 3S) 0.00295 1.00916 31 C 2 S Ryd( 4S) 0.00014 2.53747 32 C 2 S Ryd( 5S) 0.00001 21.20498 33 C 2 px Val( 2p) 0.96702 0.17970 34 C 2 px Ryd( 4p) 0.01198 1.18913 35 C 2 px Ryd( 3p) 0.00091 0.66503 36 C 2 px Ryd( 5p) 0.00012 2.86475 37 C 2 py Val( 2p) 0.89016 0.18105 38 C 2 py Ryd( 4p) 0.01153 1.22995 39 C 2 py Ryd( 3p) 0.00152 0.64460 40 C 2 py Ryd( 5p) 0.00010 2.84068 41 C 2 pz Val( 2p) 0.88307 0.11877 42 C 2 pz Ryd( 4p) 0.00263 0.82734 43 C 2 pz Ryd( 3p) 0.00036 0.63712 44 C 2 pz Ryd( 5p) 0.00025 2.64853 45 C 2 dxy Ryd( 4d) 0.00100 3.62464 46 C 2 dxy Ryd( 3d) 0.00005 3.02531 47 C 2 dxz Ryd( 4d) 0.00138 3.16720 48 C 2 dxz Ryd( 3d) 0.00002 2.39337 49 C 2 dyz Ryd( 4d) 0.00048 3.17556 50 C 2 dyz Ryd( 3d) 0.00002 2.24010 51 C 2 dx2y2 Ryd( 4d) 0.00178 3.58676 52 C 2 dx2y2 Ryd( 3d) 0.00006 3.20406 53 C 2 dz2 Ryd( 4d) 0.00022 3.33134 54 C 2 dz2 Ryd( 3d) 0.00005 2.38990 55 C 3 S Cor( 1S) 1.99915 -9.79631 56 C 3 S Val( 2S) 1.04665 0.00485 57 C 3 S Ryd( 4S) 0.00048 1.01540 58 C 3 S Ryd( 3S) 0.00010 0.79922 59 C 3 S Ryd( 5S) 0.00001 23.40465 60 C 3 px Val( 2p) 1.09897 0.13914 61 C 3 px Ryd( 3p) 0.00753 0.54667 62 C 3 px Ryd( 4p) 0.00039 1.01105 63 C 3 px Ryd( 5p) 0.00009 3.38475 64 C 3 py Val( 2p) 1.15585 0.17320 65 C 3 py Ryd( 3p) 0.00477 0.78803 66 C 3 py Ryd( 4p) 0.00038 0.79194 67 C 3 py Ryd( 5p) 0.00008 3.38164 68 C 3 pz Val( 2p) 1.43640 0.07737 69 C 3 pz Ryd( 3p) 0.01779 0.41282 70 C 3 pz Ryd( 4p) 0.00002 0.71445 71 C 3 pz Ryd( 5p) 0.00001 2.91008 72 C 3 dxy Ryd( 3d) 0.00104 1.99044 73 C 3 dxy Ryd( 4d) 0.00023 3.36239 74 C 3 dxz Ryd( 3d) 0.00042 1.60678 75 C 3 dxz Ryd( 4d) 0.00001 3.07521 76 C 3 dyz Ryd( 3d) 0.00048 1.42738 77 C 3 dyz Ryd( 4d) 0.00013 2.94646 78 C 3 dx2y2 Ryd( 3d) 0.00169 2.05502 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.36742 80 C 3 dz2 Ryd( 3d) 0.00127 1.82886 81 C 3 dz2 Ryd( 4d) 0.00005 3.22472 82 H 4 S Val( 1S) 0.82973 0.24529 83 H 4 S Ryd( 2S) 0.00184 0.96689 84 H 4 S Ryd( 3S) 0.00014 2.14212 85 H 4 px Ryd( 2p) 0.00007 2.48762 86 H 4 py Ryd( 2p) 0.00037 2.92333 87 H 4 pz Ryd( 2p) 0.00037 2.00431 88 H 5 S Val( 1S) 0.84279 0.23150 89 H 5 S Ryd( 2S) 0.00094 0.73719 90 H 5 S Ryd( 3S) 0.00013 2.37702 91 H 5 px Ryd( 2p) 0.00018 2.69697 92 H 5 py Ryd( 2p) 0.00024 2.70390 93 H 5 pz Ryd( 2p) 0.00027 2.00092 94 O 6 S Cor( 1S) 1.99979 -18.60740 95 O 6 S Val( 2S) 1.70735 -0.63179 96 O 6 S Ryd( 3S) 0.00044 1.21068 97 O 6 S Ryd( 4S) 0.00008 1.64550 98 O 6 S Ryd( 5S) 0.00000 49.90672 99 O 6 px Val( 2p) 1.69915 -0.03329 100 O 6 px Ryd( 3p) 0.00380 0.59870 101 O 6 px Ryd( 4p) 0.00010 1.65123 102 O 6 px Ryd( 5p) 0.00003 5.54546 103 O 6 py Val( 2p) 1.73905 -0.03075 104 O 6 py Ryd( 3p) 0.00462 0.60803 105 O 6 py Ryd( 4p) 0.00010 1.55660 106 O 6 py Ryd( 5p) 0.00003 5.48239 107 O 6 pz Val( 2p) 1.64627 -0.01303 108 O 6 pz Ryd( 3p) 0.00329 0.57936 109 O 6 pz Ryd( 4p) 0.00010 1.26202 110 O 6 pz Ryd( 5p) 0.00000 5.24068 111 O 6 dxy Ryd( 3d) 0.00510 2.16947 112 O 6 dxy Ryd( 4d) 0.00002 7.21126 113 O 6 dxz Ryd( 3d) 0.00191 1.80140 114 O 6 dxz Ryd( 4d) 0.00001 7.07081 115 O 6 dyz Ryd( 3d) 0.00229 1.78695 116 O 6 dyz Ryd( 4d) 0.00004 7.05665 117 O 6 dx2y2 Ryd( 3d) 0.00445 2.02561 118 O 6 dx2y2 Ryd( 4d) 0.00007 7.22215 119 O 6 dz2 Ryd( 3d) 0.00168 1.94746 120 O 6 dz2 Ryd( 4d) 0.00001 7.11287 121 H 7 S Val( 1S) 0.81750 0.19284 122 H 7 S Ryd( 2S) 0.00217 0.82568 123 H 7 S Ryd( 3S) 0.00013 2.27491 124 H 7 px Ryd( 2p) 0.00017 2.38084 125 H 7 py Ryd( 2p) 0.00013 2.17156 126 H 7 pz Ryd( 2p) 0.00020 2.64359 127 H 8 S Val( 1S) 0.81750 0.19284 128 H 8 S Ryd( 2S) 0.00217 0.82568 129 H 8 S Ryd( 3S) 0.00013 2.27491 130 H 8 px Ryd( 2p) 0.00017 2.38084 131 H 8 py Ryd( 2p) 0.00013 2.17156 132 H 8 pz Ryd( 2p) 0.00020 2.64359 133 H 9 S Val( 1S) 0.82977 0.18911 134 H 9 S Ryd( 2S) 0.00196 0.72244 135 H 9 S Ryd( 3S) 0.00008 2.34597 136 H 9 px Ryd( 2p) 0.00020 2.59712 137 H 9 py Ryd( 2p) 0.00020 2.58331 138 H 9 pz Ryd( 2p) 0.00010 2.06372 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 -0.63852 1.99930 4.62276 0.01646 6.63852 C 2 0.38238 1.99916 3.58091 0.03755 5.61762 C 3 -0.77408 1.99915 4.73787 0.03707 6.77408 H 4 0.16747 0.00000 0.82973 0.00279 0.83253 H 5 0.15545 0.00000 0.84279 0.00176 0.84455 O 6 -0.81978 1.99979 6.79182 0.02818 8.81978 H 7 0.17969 0.00000 0.81750 0.00280 0.82031 H 8 0.17969 0.00000 0.81750 0.00280 0.82031 H 9 0.16770 0.00000 0.82977 0.00253 0.83230 ======================================================================= * Total * -1.00000 7.99740 23.87066 0.13195 32.00000 Natural Population -------------------------------------------------------- Core 7.99740 ( 99.9674% of 8) Valence 23.87066 ( 99.4611% of 24) Natural Minimal Basis 31.86805 ( 99.5877% of 32) Natural Rydberg Basis 0.13195 ( 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( 0.83) H 5 1S( 0.84) 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 31.04102 0.95898 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 31.04102 0.95898 4 10 0 2 3 2 0.24 4(1) 1.80 31.38982 0.61018 4 9 0 3 1 1 0.41 5(2) 1.80 31.20966 0.79034 4 9 0 3 1 1 0.56 6(3) 1.80 31.38982 0.61018 4 9 0 3 1 1 0.41 7(1) 1.70 31.38982 0.61018 4 9 0 3 1 1 0.41 8(2) 1.70 31.20966 0.79034 4 9 0 3 1 1 0.56 9(3) 1.70 31.38982 0.61018 4 9 0 3 1 1 0.41 10(1) 1.60 31.38982 0.61018 4 9 0 3 0 1 0.41 11(2) 1.60 31.38982 0.61018 4 9 0 3 0 1 0.41 12(1) 1.50 31.38982 0.61018 4 9 0 3 0 1 0.41 13(2) 1.50 31.38982 0.61018 4 9 0 3 0 1 0.41 14(1) 1.60 31.38982 0.61018 4 9 0 3 0 1 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99740 ( 99.967% of 8) Valence Lewis 23.39242 ( 97.468% of 24) ================== ============================ Total Lewis 31.38982 ( 98.093% of 32) ----------------------------------------------------- Valence non-Lewis 0.53629 ( 1.676% of 32) Rydberg non-Lewis 0.07390 ( 0.231% of 32) ================== ============================ Total non-Lewis 0.61018 ( 1.907% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98621) BD ( 1) C 1 - C 2 ( 53.74%) 0.7331* C 1 s( 30.14%)p 2.31( 69.75%)d 0.00( 0.11%) 0.0003 0.5489 -0.0055 -0.0087 0.0007 0.2703 0.0092 -0.0056 0.0000 0.7901 -0.0000 -0.0095 -0.0012 -0.0000 0.0000 0.0000 0.0000 0.0150 -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 -0.2668 0.0094 0.0014 0.0018 -0.7993 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. (1.98483) BD ( 1) C 1 - H 7 ( 59.16%) 0.7691* C 1 s( 22.94%)p 3.36( 76.97%)d 0.00( 0.09%) -0.0001 0.4789 0.0033 0.0046 -0.0002 -0.4934 0.0019 -0.0016 0.0004 -0.1636 0.0048 -0.0049 -0.0006 0.7067 -0.0012 0.0006 0.0015 0.0067 -0.0007 -0.0231 -0.0039 -0.0092 0.0001 0.0070 0.0018 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. (1.98483) BD ( 1) C 1 - H 8 ( 59.16%) 0.7691* C 1 s( 22.94%)p 3.36( 76.97%)d 0.00( 0.09%) -0.0001 0.4789 0.0033 0.0046 -0.0002 -0.4934 0.0019 -0.0016 0.0004 -0.1636 0.0048 -0.0049 -0.0006 -0.7067 0.0012 -0.0006 -0.0015 0.0067 -0.0007 0.0231 0.0039 0.0092 -0.0001 0.0070 0.0018 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. (1.99110) BD ( 1) C 1 - H 9 ( 58.59%) 0.7654* C 1 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.09%) -0.0002 0.4894 0.0037 0.0005 -0.0001 0.6623 -0.0014 -0.0029 -0.0002 -0.5664 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 0.7519 -0.0072 -0.0091 -0.0021 0.1753 -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 -0.1388 0.0080 0.0018 0.0006 0.0000 0.0000 0.0000 0.0000 0.0106 0.0019 0.0000 0.0000 0.0000 0.0000 0.0321 0.0020 -0.0266 0.0020 6. (1.97312) 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 0.0441 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 -0.6010 0.0405 0.0041 0.0001 0.5717 -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 0.5822 -0.0218 0.0037 -0.0018 -0.5133 0.0199 -0.0042 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0056 0.0005 -0.0314 -0.0021 8. (1.98528) BD ( 1) C 3 - H 4 ( 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 0.3055 -0.0238 0.0043 0.0000 0.7743 -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 -0.0059 -0.0139 -0.0021 ( 41.57%) 0.6448* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0000 -0.0035 -0.0197 0.0000 9. (1.98593) BD ( 1) C 3 - H 5 ( 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 0.5580 -0.0416 0.0059 -0.0009 -0.6153 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 -0.0095 0.0015 -0.0156 -0.0013 ( 42.24%) 0.6499* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0002 -0.0115 0.0149 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( 60.69%)p 0.65( 39.24%)d 0.00( 0.07%) -0.0004 0.7790 0.0047 0.0026 0.0000 -0.4775 0.0051 -0.0027 -0.0031 0.4053 -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. (1.88998) LP ( 2) O 6 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.23%) -0.0000 0.0092 0.0013 0.0001 0.0000 0.6549 0.0166 0.0002 -0.0008 0.7538 0.0165 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0474 -0.0030 0.0009 -0.0000 16. (1.65044) 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 -0.0009 0.0000 0.0000 0.0333 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 8.82( 88.27%)d 0.17( 1.73%) -0.0000 0.0039 0.3155 0.0211 0.0051 -0.0044 -0.8235 0.0031 0.0428 0.0062 -0.3861 -0.2228 -0.0620 -0.0000 0.0000 0.0000 -0.0000 -0.0676 0.0386 0.0000 0.0000 0.0000 0.0000 -0.0473 0.0289 -0.0891 0.0149 18. (0.00252) RY*( 2) C 1 s( 10.80%)p 6.95( 75.09%)d 1.31( 14.10%) 0.0000 0.0006 0.2743 -0.1810 0.0053 -0.0068 0.4460 -0.1445 0.0113 -0.0059 -0.7259 0.0587 -0.0240 -0.0000 0.0000 0.0000 0.0000 -0.2105 0.0168 0.0000 -0.0000 0.0000 0.0000 -0.2378 0.0605 0.1090 -0.1561 19. (0.00184) 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 0.0567 0.0287 -0.0000 -0.0000 0.3084 -0.1826 -0.2050 0.1287 -0.0000 -0.0000 -0.0000 -0.0000 20. (0.00064) RY*( 4) C 1 s( 22.97%)p 2.03( 46.55%)d 1.33( 30.48%) -0.0000 -0.0083 -0.1540 0.4528 0.0297 -0.0100 0.0505 -0.4733 0.2178 0.0113 0.1339 -0.3981 0.1223 -0.0000 0.0000 -0.0000 -0.0000 -0.5170 0.1258 -0.0000 0.0000 0.0000 -0.0000 -0.0995 0.0546 0.0177 -0.0918 21. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 8.49%)d10.77( 91.51%) -0.0000 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 0.1008 0.0923 -0.2562 -0.0000 -0.0000 0.3846 0.0875 0.8646 -0.1091 0.0000 0.0000 0.0000 -0.0000 22. (0.00020) RY*( 6) C 1 s( 7.61%)p 5.93( 45.14%)d 6.21( 47.25%) 0.0000 -0.0029 0.2636 0.0809 -0.0049 -0.0033 0.0421 0.5292 -0.0061 0.0006 0.3009 -0.0312 -0.2794 0.0000 0.0000 -0.0000 -0.0000 -0.2419 0.2911 -0.0000 -0.0000 -0.0000 -0.0000 -0.4325 0.3177 0.1710 -0.1096 23. (0.00009) RY*( 7) C 1 s( 32.21%)p 1.56( 50.32%)d 0.54( 17.47%) 24. (0.00001) RY*( 8) C 1 s( 61.78%)p 0.21( 12.93%)d 0.41( 25.29%) 25. (0.00001) RY*( 9) C 1 s( 16.31%)p 4.08( 66.61%)d 1.05( 17.08%) 26. (0.00001) RY*(10) C 1 s( 11.30%)p 6.43( 72.64%)d 1.42( 16.06%) 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( 92.31%)d 0.08( 7.69%) 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( 3.19%)p 5.15( 16.46%)d25.17( 80.35%) 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%)d33.43( 97.10%) 33. (0.00000) RY*(17) C 1 s( 2.59%)p33.34( 86.22%)d 4.33( 11.19%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.22%)d81.04( 98.78%) 35. (0.00001) RY*(19) C 1 s( 2.03%)p 7.95( 16.16%)d40.25( 81.81%) 36. (0.00000) RY*(20) C 1 s( 0.95%)p 4.36( 4.15%)d99.56( 94.89%) 37. (0.00001) RY*(21) C 1 s( 12.21%)p 0.83( 10.15%)d 6.36( 77.64%) 38. (0.00000) RY*(22) C 1 s( 6.38%)p 1.46( 9.30%)d13.21( 84.32%) 39. (0.01530) RY*( 1) C 2 s( 7.40%)p12.45( 92.11%)d 0.07( 0.49%) -0.0000 0.0426 0.2671 0.0223 -0.0178 -0.0339 -0.7169 0.0811 0.0260 0.0367 0.6236 -0.0888 -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%)p42.08( 88.13%)d 4.67( 9.78%) -0.0000 0.0105 0.1441 -0.0078 -0.0002 0.0170 0.6007 0.1743 -0.0448 0.0261 0.6483 0.2584 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0376 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 -0.1202 0.2056 -0.2408 0.0000 0.0000 0.8659 0.0852 -0.3566 -0.0238 0.0000 0.0000 0.0000 0.0000 42. (0.00222) RY*( 4) C 2 s( 0.53%)p99.99( 64.04%)d67.27( 35.43%) 0.0000 0.0067 0.0691 0.0206 -0.0053 -0.0082 0.3120 -0.4310 0.0109 -0.0135 0.2933 -0.5203 -0.0129 -0.0000 -0.0000 -0.0000 -0.0000 -0.0557 0.0666 -0.0000 -0.0000 -0.0000 -0.0000 0.5876 0.0159 0.0088 0.0344 43. (0.00143) RY*( 5) C 2 s( 0.00%)p 1.00( 77.76%)d 0.29( 22.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0477 0.8634 -0.0527 0.1644 0.0000 0.0000 0.3078 0.0706 0.3264 0.1270 0.0000 0.0000 0.0000 0.0000 44. (0.00116) RY*( 6) C 2 s( 49.54%)p 0.44( 21.87%)d 0.58( 28.59%) 0.0000 -0.0053 0.6906 -0.1332 0.0269 -0.0218 0.0313 -0.2698 0.1548 0.0334 -0.1510 0.2649 -0.1625 0.0000 0.0000 0.0000 0.0000 0.5191 -0.0773 0.0000 0.0000 0.0000 0.0000 0.0666 0.0517 0.0368 0.0451 45. (0.00021) RY*( 7) C 2 s( 35.42%)p 0.98( 34.71%)d 0.84( 29.87%) 0.0000 -0.0120 0.5841 -0.0436 -0.1049 0.0071 0.0656 0.2424 -0.4332 -0.0028 -0.2493 -0.1370 0.1242 -0.0000 -0.0000 -0.0000 -0.0000 -0.4880 0.0369 -0.0000 -0.0000 -0.0000 -0.0000 0.0429 0.1352 -0.1750 -0.0920 46. (0.00021) RY*( 8) C 2 s( 42.15%)p 0.62( 26.16%)d 0.75( 31.69%) 0.0000 -0.0024 -0.0465 0.6454 0.0527 -0.0058 -0.0031 0.1479 -0.1416 -0.0036 0.0108 0.4120 -0.2229 0.0000 0.0000 0.0000 0.0000 -0.0372 -0.1819 0.0000 0.0000 0.0000 0.0000 0.4674 0.1992 0.1048 -0.1155 47. (0.00007) RY*( 9) C 2 s( 33.15%)p 0.61( 20.38%)d 1.40( 46.46%) 48. (0.00003) RY*(10) C 2 s( 11.13%)p 4.86( 54.04%)d 3.13( 34.83%) 49. (0.00002) RY*(11) C 2 s( 3.79%)p16.20( 61.47%)d 9.15( 34.74%) 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%)p54.24( 85.27%)d 8.37( 13.15%) 52. (0.00000) RY*(14) C 2 s( 5.06%)p 3.29( 16.64%)d15.48( 78.31%) 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( 17.81%)d 4.61( 82.19%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.34%)d73.38( 98.66%) 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( 1.45%)p 7.79( 11.27%)d60.29( 87.28%) 59. (0.00000) RY*(21) C 2 s( 7.63%)p 1.76( 13.42%)d10.35( 78.96%) 60. (0.00000) RY*(22) C 2 s( 1.13%)p 8.81( 9.97%)d78.61( 88.90%) 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 0.0996 0.0356 -0.1328 0.0977 0.0000 0.0000 0.0000 0.0000 62. (0.00290) RY*( 2) C 3 s( 3.54%)p26.03( 92.05%)d 1.25( 4.41%) 0.0000 -0.0007 0.1817 -0.0467 0.0138 -0.0023 -0.0020 -0.2335 -0.0181 -0.0378 -0.9055 0.1809 0.1076 -0.0000 -0.0000 -0.0000 -0.0000 0.0851 -0.1582 -0.0000 -0.0000 -0.0000 -0.0000 0.0428 0.0871 -0.0335 0.0364 63. (0.00119) RY*( 3) C 3 s( 23.55%)p 2.38( 55.96%)d 0.87( 20.49%) -0.0000 -0.0011 0.4751 0.0982 0.0123 -0.0579 -0.7051 0.1721 0.0747 -0.0074 0.0800 -0.1149 0.0642 -0.0000 -0.0000 -0.0000 -0.0000 0.3782 -0.0581 -0.0000 -0.0000 -0.0000 -0.0000 -0.1212 -0.0268 -0.1498 0.1436 64. (0.00049) RY*( 4) C 3 s( 9.66%)p 7.13( 68.88%)d 2.22( 21.46%) 0.0000 0.0030 -0.0859 0.2985 -0.0116 0.0330 0.1902 -0.4642 0.2206 -0.0088 0.0234 -0.5886 0.2009 -0.0000 -0.0000 -0.0000 -0.0000 0.3804 0.0172 -0.0000 -0.0000 -0.0000 -0.0000 0.2293 -0.1188 -0.0500 0.0197 65. (0.00023) RY*( 5) C 3 s( 10.24%)p 2.35( 24.02%)d 6.42( 65.74%) -0.0000 0.0114 0.0558 0.3148 -0.0071 -0.0262 -0.3189 0.1208 0.2460 -0.0020 -0.1919 -0.1562 -0.0386 -0.0000 -0.0000 -0.0000 -0.0000 -0.5168 0.2179 -0.0000 -0.0000 -0.0000 -0.0000 0.3416 -0.2551 0.3532 -0.1908 66. (0.00015) RY*( 6) C 3 s( 22.14%)p 1.79( 39.69%)d 1.72( 38.16%) 0.0000 -0.0071 0.4411 -0.1069 0.1240 0.0105 0.0218 -0.4040 -0.3593 0.0093 0.1166 -0.0105 -0.3003 -0.0000 -0.0000 -0.0000 -0.0000 -0.2121 0.3757 -0.0000 -0.0000 -0.0000 -0.0000 0.3090 0.0301 -0.2912 0.1198 67. (0.00005) RY*( 7) C 3 s( 6.97%)p10.40( 72.47%)d 2.95( 20.56%) 68. (0.00004) RY*( 8) C 3 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 69. (0.00003) RY*( 9) C 3 s( 32.72%)p 0.49( 16.09%)d 1.56( 51.19%) 70. (0.00000) RY*(10) C 3 s( 96.74%)p 0.02( 1.77%)d 0.02( 1.49%) 71. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 91.75%)d 0.09( 8.25%) 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( 28.98%)p 2.21( 64.02%)d 0.24( 7.00%) 74. (0.00000) RY*(14) C 3 s( 13.62%)p 1.02( 13.89%)d 5.32( 72.49%) 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( 43.58%)p 0.61( 26.47%)d 0.69( 29.95%) 78. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.04%)d47.96( 97.96%) 79. (0.00000) RY*(19) C 3 s( 1.75%)p13.38( 23.39%)d42.83( 74.86%) 80. (0.00000) RY*(20) C 3 s( 4.11%)p 1.65( 6.79%)d21.69( 89.10%) 81. (0.00000) RY*(21) C 3 s( 1.86%)p49.81( 92.72%)d 2.91( 5.42%) 82. (0.00000) RY*(22) C 3 s( 0.66%)p 3.07( 2.02%)d99.99( 97.32%) 83. (0.00185) RY*( 1) H 4 s( 99.56%)p 0.00( 0.44%) -0.0023 0.9978 0.0007 -0.0660 0.0036 0.0000 84. (0.00037) 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. (0.00015) RY*( 3) H 4 s( 89.08%)p 0.12( 10.92%) 0.0047 -0.0139 0.9437 -0.1855 0.2734 0.0000 86. (0.00005) RY*( 4) H 4 s( 6.80%)p13.71( 93.20%) 87. (0.00004) RY*( 5) H 4 s( 4.60%)p20.75( 95.40%) 88. (0.00094) RY*( 1) H 5 s( 99.96%)p 0.00( 0.04%) -0.0021 0.9998 0.0003 -0.0187 0.0084 0.0000 89. (0.00027) 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. (0.00014) RY*( 3) H 5 s( 86.35%)p 0.16( 13.65%) 0.0025 -0.0011 0.9292 -0.1846 -0.3201 0.0000 91. (0.00006) RY*( 4) H 5 s( 8.42%)p10.87( 91.58%) 92. (0.00004) RY*( 5) H 5 s( 5.31%)p17.84( 94.69%) 93. (0.00584) RY*( 1) O 6 s( 0.13%)p99.99( 98.88%)d 7.58( 0.99%) 0.0000 0.0003 0.0339 0.0124 0.0004 -0.0145 0.6324 0.0366 0.0052 -0.0148 0.7647 0.0469 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0597 -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 0.0022 0.0000 0.0000 -0.1348 -0.0541 -0.0901 0.1008 0.0000 0.0000 0.0000 0.0000 95. (0.00041) RY*( 3) O 6 s( 10.58%)p 7.72( 81.73%)d 0.73( 7.69%) 0.0000 0.0147 0.2549 -0.2012 0.0132 0.0335 0.6713 -0.2036 0.0569 -0.0181 -0.5652 0.0087 -0.0291 0.0000 0.0000 0.0000 0.0000 0.1247 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.2305 0.0723 0.0538 -0.0079 96. (0.00034) RY*( 4) O 6 s( 73.15%)p 0.28( 20.42%)d 0.09( 6.42%) -0.0000 -0.0028 0.8302 -0.2055 -0.0114 0.0053 -0.2469 0.1763 -0.0493 0.0109 0.1717 -0.2672 0.0933 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0759 0.0000 0.0000 0.0000 0.0000 -0.2268 0.0747 -0.0266 0.0241 97. (0.00017) RY*( 5) O 6 s( 9.70%)p 2.40( 23.31%)d 6.90( 66.98%) 0.0000 0.0057 0.3034 -0.0700 0.0087 -0.0137 0.1022 0.3307 0.0590 -0.0378 -0.1056 0.2794 -0.1379 0.0000 0.0000 0.0000 0.0000 0.2273 -0.0117 0.0000 0.0000 0.0000 0.0000 0.7356 -0.2756 -0.0258 0.0178 98. (0.00006) RY*( 6) O 6 s( 0.00%)p 1.00( 2.41%)d40.45( 97.59%) 99. (0.00004) RY*( 7) O 6 s( 11.95%)p 1.64( 19.61%)d 5.73( 68.44%) 100. (0.00001) RY*( 8) O 6 s( 1.13%)p67.98( 76.99%)d19.32( 21.88%) 101. (0.00000) RY*( 9) O 6 s( 0.08%)p99.99( 98.19%)d22.41( 1.73%) 102. (0.00000) RY*(10) O 6 s( 86.88%)p 0.04( 3.08%)d 0.12( 10.04%) 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( 5.30%)p14.17( 75.16%)d 3.68( 19.53%) 106. (0.00000) RY*(14) O 6 s( 0.25%)p 1.40( 0.36%)d99.99( 99.39%) 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( 0.61%)d99.99( 99.39%) 109. (0.00001) RY*(17) O 6 s( 0.02%)p99.99( 99.67%)d14.00( 0.31%) 110. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 111. (0.00000) RY*(19) O 6 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 112. (0.00000) RY*(20) O 6 s( 0.07%)p34.38( 2.51%)d99.99( 97.42%) 113. (0.00001) RY*(21) O 6 s( 0.77%)p 0.90( 0.69%)d99.99( 98.54%) 114. (0.00000) RY*(22) O 6 s( 0.05%)p 0.65( 0.03%)d99.99( 99.91%) 115. (0.00218) RY*( 1) H 7 s( 99.36%)p 0.01( 0.64%) -0.0031 0.9968 0.0013 0.0431 0.0608 -0.0282 116. (0.00018) RY*( 2) H 7 s( 52.31%)p 0.91( 47.69%) -0.0017 -0.0474 0.7217 0.3792 0.5589 0.1438 117. (0.00011) RY*( 3) H 7 s( 7.82%)p11.78( 92.18%) 0.0019 0.0391 0.2769 0.4228 -0.7503 0.4243 118. (0.00007) RY*( 4) H 7 s( 39.64%)p 1.52( 60.36%) 119. (0.00006) RY*( 5) H 7 s( 0.89%)p99.99( 99.11%) 120. (0.00218) RY*( 1) H 8 s( 99.36%)p 0.01( 0.64%) -0.0031 0.9968 0.0013 0.0431 0.0608 0.0282 121. (0.00018) RY*( 2) H 8 s( 52.31%)p 0.91( 47.69%) -0.0017 -0.0474 0.7217 0.3792 0.5589 -0.1438 122. (0.00011) RY*( 3) H 8 s( 7.82%)p11.78( 92.18%) 0.0019 0.0391 0.2769 0.4228 -0.7503 -0.4243 123. (0.00007) RY*( 4) H 8 s( 39.64%)p 1.52( 60.36%) 124. (0.00006) RY*( 5) H 8 s( 0.89%)p99.99( 99.11%) 125. (0.00198) RY*( 1) H 9 s( 99.36%)p 0.01( 0.64%) -0.0035 0.9968 0.0011 0.0089 0.0797 0.0000 126. (0.00013) RY*( 2) H 9 s( 27.13%)p 2.69( 72.87%) -0.0020 -0.0638 0.5169 0.4185 0.7440 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( 58.91%)p 0.70( 41.09%) 129. (0.00005) RY*( 5) H 9 s( 14.63%)p 5.84( 85.37%) 130. (0.06888) BD*( 1) C 1 - C 2 ( 46.26%) 0.6802* C 1 s( 30.14%)p 2.31( 69.75%)d 0.00( 0.11%) -0.0003 -0.5489 0.0055 0.0087 -0.0007 -0.2703 -0.0092 0.0056 -0.0000 -0.7901 0.0000 0.0095 0.0012 0.0000 -0.0000 -0.0000 -0.0000 -0.0150 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 0.2668 -0.0094 -0.0014 -0.0018 0.7993 -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. (0.01195) BD*( 1) C 1 - H 7 ( 40.84%) 0.6391* C 1 s( 22.94%)p 3.36( 76.97%)d 0.00( 0.09%) 0.0001 -0.4789 -0.0033 -0.0046 0.0002 0.4934 -0.0019 0.0016 -0.0004 0.1636 -0.0048 0.0049 0.0006 -0.7067 0.0012 -0.0006 -0.0015 -0.0067 0.0007 0.0231 0.0039 0.0092 -0.0001 -0.0070 -0.0018 -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. (0.01195) BD*( 1) C 1 - H 8 ( 40.84%) 0.6391* C 1 s( 22.94%)p 3.36( 76.97%)d 0.00( 0.09%) 0.0001 -0.4789 -0.0033 -0.0046 0.0002 0.4934 -0.0019 0.0016 -0.0004 0.1636 -0.0048 0.0049 0.0006 0.7067 -0.0012 0.0006 0.0015 -0.0067 0.0007 -0.0231 -0.0039 -0.0092 0.0001 -0.0070 -0.0018 -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. (0.00923) BD*( 1) C 1 - H 9 ( 41.41%) 0.6435* C 1 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0002 -0.4894 -0.0037 -0.0005 0.0001 -0.6623 0.0014 0.0029 0.0002 0.5664 -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 -0.7519 0.0072 0.0091 0.0021 -0.1753 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 0.1388 -0.0080 -0.0018 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0106 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0321 -0.0020 0.0266 -0.0020 135. (0.36169) 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 0.0441 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 -0.6010 0.0405 0.0041 0.0001 0.5717 -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 0.5822 -0.0218 0.0037 -0.0018 -0.5133 0.0199 -0.0042 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0056 0.0005 -0.0314 -0.0021 137. (0.00803) BD*( 1) C 3 - H 4 ( 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 -0.3055 0.0238 -0.0043 -0.0000 -0.7743 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 0.0059 0.0139 0.0021 ( 58.43%) -0.7644* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0000 0.0035 0.0197 -0.0000 138. (0.00729) BD*( 1) C 3 - H 5 ( 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 -0.5580 0.0416 -0.0059 0.0009 0.6153 -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 0.0095 -0.0015 0.0156 0.0013 ( 57.76%) -0.7600* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0002 0.0115 -0.0149 -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 73.1 90.0 70.6 2.5 90.0 251.8 1.4 2. BD ( 1) C 1 - H 7 36.5 196.7 36.3 198.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 8 143.5 196.7 143.7 198.4 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 90.0 136.8 1.0 -- -- -- 8. BD ( 1) C 3 - H 4 90.0 69.9 90.0 68.7 1.2 -- -- -- 14. LP ( 1) O 6 -- -- 90.0 139.7 -- -- -- -- 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 /137. BD*( 1) C 3 - H 4 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 3.57 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 0.81 1.14 0.027 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - H 5 0.83 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 2.76 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 /138. BD*( 1) C 3 - H 5 1.20 1.40 0.037 8. BD ( 1) C 3 - H 4 / 39. RY*( 1) C 2 1.56 1.42 0.042 8. BD ( 1) C 3 - H 4 / 44. RY*( 6) C 2 0.60 2.02 0.031 8. BD ( 1) C 3 - H 4 /130. BD*( 1) C 1 - C 2 5.60 0.87 0.063 8. BD ( 1) C 3 - H 4 /134. BD*( 1) C 2 - C 3 0.98 1.08 0.029 9. BD ( 1) C 3 - H 5 / 40. RY*( 2) C 2 1.85 1.80 0.052 9. BD ( 1) C 3 - H 5 / 42. RY*( 4) C 2 1.10 2.11 0.043 9. BD ( 1) C 3 - H 5 /134. BD*( 1) C 2 - C 3 0.61 1.09 0.023 9. BD ( 1) C 3 - H 5 /136. BD*( 1) C 2 - O 6 6.83 1.07 0.076 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 0.79 11.60 0.085 12. CR ( 1) C 3 / 83. RY*( 1) H 4 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 1.32 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 94.64 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 1.98621 -0.40170 137(v),93(v),62(v),134(g) 2. BD ( 1) C 1 - H 7 1.98483 -0.32313 135(v),134(v),43(v) 3. BD ( 1) C 1 - H 8 1.98483 -0.32313 135(v),134(v),43(v) 4. BD ( 1) C 1 - H 9 1.99110 -0.32995 136(v),40(v),42(v) 5. BD ( 1) C 2 - C 3 1.99033 -0.49552 136(g),130(g),17(v),138(g) 137(g),93(v) 6. BD ( 2) C 2 - C 3 1.97312 -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),138(v),133(v) 8. BD ( 1) C 3 - H 4 1.98528 -0.30094 130(v),39(v),134(g),44(v) 9. BD ( 1) C 3 - H 5 1.98593 -0.30827 136(v),40(v),42(v),134(g) 10. CR ( 1) C 1 1.99930 -9.84718 40(v) 11. CR ( 1) C 2 1.99916 -9.88705 134(g),63(v) 12. CR ( 1) C 3 1.99915 -9.79685 40(v),136(v),130(v),42(v) 39(v),83(v) 13. CR ( 1) O 6 1.99978 -18.60867 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 1.88998 -0.01889 130(v),134(v),133(r),40(v) 42(v),58(v) 16. LP ( 3) O 6 1.65044 -0.01494 135(v),41(v),94(g),57(v) 17. RY*( 1) C 1 0.00566 0.57901 18. RY*( 2) C 1 0.00252 0.77698 19. RY*( 3) C 1 0.00184 0.56468 20. RY*( 4) C 1 0.00064 1.00502 21. RY*( 5) C 1 0.00052 1.56134 22. RY*( 6) C 1 0.00020 1.39715 23. RY*( 7) C 1 0.00009 1.89846 24. RY*( 8) C 1 0.00001 1.18770 25. RY*( 9) C 1 0.00001 2.47384 26. RY*( 10) C 1 0.00001 1.08013 27. RY*( 11) C 1 0.00000 0.60009 28. RY*( 12) C 1 0.00000 3.07686 29. RY*( 13) C 1 0.00000 23.16429 30. RY*( 14) C 1 0.00000 3.25501 31. RY*( 15) C 1 0.00000 1.72191 32. RY*( 16) C 1 0.00000 3.18724 33. RY*( 17) C 1 0.00000 2.84246 34. RY*( 18) C 1 0.00000 3.16508 35. RY*( 19) C 1 0.00001 1.85104 36. RY*( 20) C 1 0.00000 3.39775 37. RY*( 21) C 1 0.00001 1.51370 38. RY*( 22) C 1 0.00000 3.18414 39. RY*( 1) C 2 0.01530 1.11445 40. RY*( 2) C 2 0.00771 1.48753 41. RY*( 3) C 2 0.00232 2.90239 42. RY*( 4) C 2 0.00222 1.79984 43. RY*( 5) C 2 0.00143 1.06551 44. RY*( 6) C 2 0.00116 1.72339 45. RY*( 7) C 2 0.00021 2.80826 46. RY*( 8) C 2 0.00021 2.98087 47. RY*( 9) C 2 0.00007 2.80877 48. RY*( 10) C 2 0.00003 2.83213 49. RY*( 11) C 2 0.00002 2.14517 50. RY*( 12) C 2 0.00000 2.85635 51. RY*( 13) C 2 0.00000 2.74168 52. RY*( 14) C 2 0.00000 2.69229 53. RY*( 15) C 2 0.00000 19.36607 54. RY*( 16) C 2 0.00000 2.56565 55. RY*( 17) C 2 0.00000 2.68069 56. RY*( 18) C 2 0.00000 2.31775 57. RY*( 19) C 2 0.00000 0.70193 58. RY*( 20) C 2 0.00000 3.12550 59. RY*( 21) C 2 0.00000 2.98991 60. RY*( 22) C 2 0.00000 2.70962 61. RY*( 1) C 3 0.00486 0.44996 62. RY*( 2) C 3 0.00290 1.03140 63. RY*( 3) C 3 0.00119 0.95617 64. RY*( 4) C 3 0.00049 0.96323 65. RY*( 5) C 3 0.00023 1.31537 66. RY*( 6) C 3 0.00015 2.35675 67. RY*( 7) C 3 0.00005 2.08156 68. RY*( 8) C 3 0.00004 0.88234 69. RY*( 9) C 3 0.00003 1.34797 70. RY*( 10) C 3 0.00000 22.76880 71. RY*( 11) C 3 0.00000 0.78088 72. RY*( 12) C 3 0.00000 2.87262 73. RY*( 13) C 3 0.00001 1.39951 74. RY*( 14) C 3 0.00000 3.04495 75. RY*( 15) C 3 0.00000 1.60987 76. RY*( 16) C 3 0.00000 3.04956 77. RY*( 17) C 3 0.00000 1.37603 78. RY*( 18) C 3 0.00000 3.45425 79. RY*( 19) C 3 0.00000 1.72409 80. RY*( 20) C 3 0.00000 3.51770 81. RY*( 21) C 3 0.00000 3.45589 82. RY*( 22) C 3 0.00000 3.57502 83. RY*( 1) H 4 0.00185 0.96792 84. RY*( 2) H 4 0.00037 2.00431 85. RY*( 3) H 4 0.00015 2.26308 86. RY*( 4) H 4 0.00005 2.43308 87. RY*( 5) H 4 0.00004 2.85287 88. RY*( 1) H 5 0.00094 0.74420 89. RY*( 2) H 5 0.00027 2.00092 90. RY*( 3) H 5 0.00014 2.39666 91. RY*( 4) H 5 0.00006 2.56108 92. RY*( 5) H 5 0.00004 2.81050 93. RY*( 1) O 6 0.00584 0.69897 94. RY*( 2) O 6 0.00341 0.66951 95. RY*( 3) O 6 0.00041 0.99463 96. RY*( 4) O 6 0.00034 1.49337 97. RY*( 5) O 6 0.00017 2.68740 98. RY*( 6) O 6 0.00006 1.90448 99. RY*( 7) O 6 0.00004 1.74971 100. RY*( 8) O 6 0.00001 1.64805 101. RY*( 9) O 6 0.00000 5.42047 102. RY*( 10) O 6 0.00000 1.48499 103. RY*( 11) O 6 0.00000 1.27564 104. RY*( 12) O 6 0.00000 5.23834 105. RY*( 13) O 6 0.00001 1.77988 106. RY*( 14) O 6 0.00000 7.09374 107. RY*( 15) O 6 0.00000 1.84702 108. RY*( 16) O 6 0.00000 6.93019 109. RY*( 17) O 6 0.00001 5.46308 110. RY*( 18) O 6 0.00000 6.93461 111. RY*( 19) O 6 0.00000 49.88565 112. RY*( 20) O 6 0.00000 6.60291 113. RY*( 21) O 6 0.00001 1.79710 114. RY*( 22) O 6 0.00000 7.09273 115. RY*( 1) H 7 0.00218 0.85282 116. RY*( 2) H 7 0.00018 2.09184 117. RY*( 3) H 7 0.00011 2.23176 118. RY*( 4) H 7 0.00007 2.35402 119. RY*( 5) H 7 0.00006 2.76415 120. RY*( 1) H 8 0.00218 0.85282 121. RY*( 2) H 8 0.00018 2.09184 122. RY*( 3) H 8 0.00011 2.23176 123. RY*( 4) H 8 0.00007 2.35402 124. RY*( 5) H 8 0.00006 2.76415 125. RY*( 1) H 9 0.00198 0.74297 126. RY*( 2) H 9 0.00013 2.18237 127. RY*( 3) H 9 0.00010 2.06372 128. RY*( 4) H 9 0.00007 2.72258 129. RY*( 5) H 9 0.00005 2.59861 130. BD*( 1) C 1 - C 2 0.06888 0.56556 131. BD*( 1) C 1 - H 7 0.01195 0.56228 132. BD*( 1) C 1 - H 8 0.01195 0.56228 133. BD*( 1) C 1 - H 9 0.00923 0.56629 134. BD*( 1) C 2 - C 3 0.03884 0.78389 135. BD*( 2) C 2 - C 3 0.36169 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 0.00803 0.64842 138. BD*( 1) C 3 - H 5 0.00729 0.64139 ------------------------------- Total Lewis 31.38982 ( 98.0932%) Valence non-Lewis 0.53629 ( 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-0-7\SP\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C3H5O(-1) acetone enolate\\-1,1\C\C,1,1.544061638\C,2,1.3 83355171,1,117.0255148\H,3,1.085536308,2,120.2260499,1,180.,0\H,3,1.08 4424023,2,121.5295974,1,0.,0\O,2,1.271536815,1,115.265708,3,180.,0\H,1 ,1.095822466,2,109.1613038,3,121.6279582,0\H,1,1.095822466,2,109.16130 38,3,-121.6279582,0\H,1,1.09538816,2,113.403746,3,0.,0\\Version=ES64L- G16RevC.01\State=1-A'\HF=-192.6246079\RMSD=5.241e-09\Dipole=0.4711562, 0.,-1.195314\Quadrupole=-2.7688803,2.3841214,0.3847589,0.,0.5784907,0. \PG=CS [SG(C3H3O1),X(H2)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 1 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:14:40 2021.