Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123260/Gau-1425988.inp" -scrdir="/scratch/webmo-1704971/123260/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1425990. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Mar-2024 ****************************************** ---------------------------------------------------------------------- #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; ----------------------- C4H6O but-3-en-2-one Cs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.51256 B2 1.49526 B3 1.3299 B4 1.08299 B5 1.08408 B6 1.08564 B7 1.21425 B8 1.08793 B9 1.0944 B10 1.0944 A1 116.21344 A2 121.84901 A3 121.75555 A4 120.10866 A5 117.37515 A6 121.83389 A7 110.14647 A8 110.10407 A9 110.10407 D1 180. D2 180. D3 0. D4 0. D5 180. D6 180. D7 -58.77706 D8 58.77706 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 1.512560 3 6 0 1.341481 0.000000 2.173042 4 6 0 1.472077 0.000000 3.496509 5 1 0 2.444466 0.000000 3.973298 6 1 0 0.592205 0.000000 4.129792 7 1 0 2.215178 0.000000 1.528628 8 8 0 -1.031607 0.000000 2.153029 9 1 0 -1.021365 0.000000 -0.374706 10 1 0 0.532738 0.878861 -0.376175 11 1 0 0.532738 -0.878861 -0.376175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512560 0.000000 3 C 2.553758 1.495261 0.000000 4 C 3.793756 2.470438 1.329895 0.000000 5 H 4.665030 3.468522 2.111279 1.082990 0.000000 6 H 4.172037 2.683395 2.095301 1.084078 1.858861 7 H 2.691415 2.215236 1.085640 2.103510 2.455399 8 O 2.387414 1.214254 2.373172 2.841369 3.923833 9 H 1.087930 2.145917 3.474775 4.604732 5.560317 10 H 1.094401 2.150238 2.815131 4.080739 4.831667 11 H 1.094401 2.150238 2.815131 4.080739 4.831667 6 7 8 9 10 6 H 0.000000 7 H 3.065958 0.000000 8 O 2.558194 3.306280 0.000000 9 H 4.784779 3.754716 2.527756 0.000000 10 H 4.591260 2.689103 3.101039 1.785395 0.000000 11 H 4.591260 2.689103 3.101039 1.785395 1.757722 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.172655 1.428011 0.000000 2 6 0 -0.000000 0.472647 0.000000 3 6 0 0.335250 -0.984547 0.000000 4 6 0 -0.608318 -1.921724 0.000000 5 1 0 -0.363782 -2.976745 0.000000 6 1 0 -1.655034 -1.639573 0.000000 7 1 0 1.386694 -1.254880 0.000000 8 8 0 -1.148125 0.867897 0.000000 9 1 0 0.818041 2.456524 0.000000 10 1 0 1.800783 1.252590 0.878861 11 1 0 1.800783 1.252590 -0.878861 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2592008 3.9895218 2.9242430 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 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 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.2647332188 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.06D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 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') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -231.312841092 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11532 -10.26650 -10.19368 -10.18976 -10.17875 Alpha occ. eigenvalues -- -1.04904 -0.80198 -0.75084 -0.63095 -0.53301 Alpha occ. eigenvalues -- -0.49724 -0.46705 -0.45176 -0.42739 -0.40358 Alpha occ. eigenvalues -- -0.38408 -0.37491 -0.29371 -0.26193 Alpha virt. eigenvalues -- -0.07245 -0.00044 0.01800 0.02974 0.03369 Alpha virt. eigenvalues -- 0.05181 0.05228 0.05827 0.07902 0.08209 Alpha virt. eigenvalues -- 0.08386 0.10106 0.10396 0.11769 0.13122 Alpha virt. eigenvalues -- 0.14832 0.16082 0.16552 0.17291 0.19815 Alpha virt. eigenvalues -- 0.20070 0.20535 0.22382 0.23347 0.26130 Alpha virt. eigenvalues -- 0.28122 0.28475 0.29816 0.31863 0.33173 Alpha virt. eigenvalues -- 0.37770 0.40544 0.41378 0.43965 0.45736 Alpha virt. eigenvalues -- 0.49634 0.51033 0.51410 0.52412 0.54751 Alpha virt. eigenvalues -- 0.55055 0.56582 0.57690 0.62016 0.63407 Alpha virt. eigenvalues -- 0.64496 0.65933 0.66194 0.66694 0.68454 Alpha virt. eigenvalues -- 0.74941 0.75273 0.76305 0.78806 0.80128 Alpha virt. eigenvalues -- 0.80767 0.83194 0.91370 0.95273 0.97918 Alpha virt. eigenvalues -- 1.04009 1.05530 1.06288 1.08462 1.11025 Alpha virt. eigenvalues -- 1.12341 1.19060 1.20100 1.21763 1.24634 Alpha virt. eigenvalues -- 1.27986 1.30985 1.31759 1.37761 1.41397 Alpha virt. eigenvalues -- 1.44050 1.53960 1.60124 1.63341 1.69096 Alpha virt. eigenvalues -- 1.69163 1.70837 1.78524 1.80312 1.85253 Alpha virt. eigenvalues -- 1.91694 1.97728 2.00747 2.07766 2.11683 Alpha virt. eigenvalues -- 2.16640 2.19691 2.25108 2.26810 2.33414 Alpha virt. eigenvalues -- 2.35714 2.39716 2.40667 2.46160 2.58763 Alpha virt. eigenvalues -- 2.62251 2.64652 2.65979 2.74054 2.75096 Alpha virt. eigenvalues -- 2.79948 2.82428 2.84729 2.90296 2.97189 Alpha virt. eigenvalues -- 3.07283 3.09244 3.11505 3.13740 3.21852 Alpha virt. eigenvalues -- 3.24146 3.25724 3.34810 3.35714 3.36884 Alpha virt. eigenvalues -- 3.38460 3.47866 3.48281 3.50483 3.51409 Alpha virt. eigenvalues -- 3.56699 3.62582 3.66603 3.67552 3.69127 Alpha virt. eigenvalues -- 3.78437 3.84748 3.99176 4.11072 4.18666 Alpha virt. eigenvalues -- 4.23716 4.26730 4.52436 4.89684 5.06365 Alpha virt. eigenvalues -- 5.31966 6.02004 6.81035 6.84945 7.05108 Alpha virt. eigenvalues -- 7.22597 7.27615 23.78526 23.95797 24.05489 Alpha virt. eigenvalues -- 24.11672 50.02158 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11532 -10.26650 -10.19368 -10.18976 -10.17875 1 1 C 1S -0.00001 0.00082 -0.00019 -0.00042 0.56292 2 2S 0.00007 0.00061 -0.00011 -0.00027 0.46306 3 2PX -0.00014 -0.00031 0.00006 0.00009 -0.00001 4 2PY 0.00003 -0.00025 -0.00018 -0.00017 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00030 0.00090 -0.00059 -0.00092 0.02099 7 3PX 0.00072 0.00026 -0.00011 -0.00004 0.00016 8 3PY 0.00013 0.00024 0.00107 0.00118 -0.00021 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00030 0.00328 0.00352 0.00333 -0.00976 11 4PX 0.00095 -0.00007 -0.00146 -0.00295 0.00233 12 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22 6D-2 0.00314 23 7D 0 0.00215 24 7D+1 0.00785 25 7D-1 0.00459 26 7D+2 0.01250 27 7D-2 0.00882 28 2 C 1S 1.10366 29 2S 0.88486 30 2PX 0.24550 31 2PY 0.23152 32 2PZ 0.14148 33 3S 0.79471 34 3PX 0.48945 35 3PY 0.53288 36 3PZ 0.34568 37 4S 0.27348 38 4PX -0.00289 39 4PY 0.08850 40 4PZ 0.20779 41 5S -0.13786 42 5PX 0.00676 43 5PY 0.08426 44 5PZ 0.01628 45 6D 0 0.00257 46 6D+1 0.00524 47 6D-1 0.00181 48 6D+2 0.01234 49 6D-2 0.01315 50 7D 0 0.00327 51 7D+1 0.03854 52 7D-1 0.02180 53 7D+2 0.06314 54 7D-2 0.09101 55 3 C 1S 1.10328 56 2S 0.88524 57 2PX 0.24144 58 2PY 0.23516 59 2PZ 0.17521 60 3S 0.77738 61 3PX 0.50848 62 3PY 0.52071 63 3PZ 0.42809 64 4S 0.41660 65 4PX 0.22826 66 4PY 0.15701 67 4PZ 0.35898 68 5S -0.16733 69 5PX -0.01314 70 5PY 0.00279 71 5PZ 0.03175 72 6D 0 0.00160 73 6D+1 0.00095 74 6D-1 0.00102 75 6D+2 0.00567 76 6D-2 0.00507 77 7D 0 0.00269 78 7D+1 0.00429 79 7D-1 0.01326 80 7D+2 0.03066 81 7D-2 0.00508 82 4 C 1S 1.10334 83 2S 0.88519 84 2PX 0.24846 85 2PY 0.24413 86 2PZ 0.15572 87 3S 0.78483 88 3PX 0.51728 89 3PY 0.51164 90 3PZ 0.37672 91 4S 0.44389 92 4PX 0.23776 93 4PY 0.21661 94 4PZ 0.33157 95 5S 0.09127 96 5PX 0.01059 97 5PY 0.01521 98 5PZ 0.01862 99 6D 0 0.00153 100 6D+1 0.00097 101 6D-1 0.00096 102 6D+2 0.00467 103 6D-2 0.00455 104 7D 0 0.00187 105 7D+1 0.00613 106 7D-1 0.00520 107 7D+2 0.01911 108 7D-2 0.00169 109 5 H 1S 0.27912 110 2S 0.51196 111 3S 0.07442 112 4PX 0.00441 113 4PY 0.01674 114 4PZ 0.00536 115 6 H 1S 0.27666 116 2S 0.49759 117 3S 0.06678 118 4PX 0.01683 119 4PY 0.00515 120 4PZ 0.00514 121 7 H 1S 0.28024 122 2S 0.52408 123 3S 0.08189 124 4PX 0.01661 125 4PY 0.00491 126 4PZ 0.00606 127 8 O 1S 1.08395 128 2S 0.90899 129 2PX 0.31980 130 2PY 0.38205 131 2PZ 0.26719 132 3S 1.01567 133 3PX 0.66592 134 3PY 0.76680 135 3PZ 0.56906 136 4S 0.91178 137 4PX 0.36547 138 4PY 0.57774 139 4PZ 0.47623 140 5S 0.06452 141 5PX 0.00178 142 5PY 0.03735 143 5PZ 0.01281 144 6D 0 0.00049 145 6D+1 0.00064 146 6D-1 0.00008 147 6D+2 0.00117 148 6D-2 0.00094 149 7D 0 0.00181 150 7D+1 0.01158 151 7D-1 0.00140 152 7D+2 0.00665 153 7D-2 0.00731 154 9 H 1S 0.27854 155 2S 0.48727 156 3S 0.06411 157 4PX 0.00539 158 4PY 0.01484 159 4PZ 0.00495 160 10 H 1S 0.27535 161 2S 0.49183 162 3S 0.06990 163 4PX 0.00874 164 4PY 0.00486 165 4PZ 0.01145 166 11 H 1S 0.27535 167 2S 0.49183 168 3S 0.06990 169 4PX 0.00874 170 4PY 0.00486 171 4PZ 0.01145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395074 0.199703 -0.179104 -0.059377 0.003865 0.003743 2 C 0.199703 4.827318 0.221477 0.039736 0.008656 0.001397 3 C -0.179104 0.221477 5.168230 0.525560 -0.012341 -0.051709 4 C -0.059377 0.039736 0.525560 4.999027 0.371635 0.412618 5 H 0.003865 0.008656 -0.012341 0.371635 0.565055 -0.035662 6 H 0.003743 0.001397 -0.051709 0.412618 -0.035662 0.524726 7 H 0.008004 -0.023535 0.355783 -0.019073 -0.009525 0.007192 8 O -0.066500 0.423954 -0.090247 -0.029432 0.000380 0.005870 9 H 0.439879 -0.064613 0.005821 -0.000297 0.000012 -0.000012 10 H 0.391792 -0.037578 0.008376 -0.000452 -0.000028 -0.000010 11 H 0.391792 -0.037578 0.008376 -0.000452 -0.000028 -0.000010 7 8 9 10 11 1 C 0.008004 -0.066500 0.439879 0.391792 0.391792 2 C -0.023535 0.423954 -0.064613 -0.037578 -0.037578 3 C 0.355783 -0.090247 0.005821 0.008376 0.008376 4 C -0.019073 -0.029432 -0.000297 -0.000452 -0.000452 5 H -0.009525 0.000380 0.000012 -0.000028 -0.000028 6 H 0.007192 0.005870 -0.000012 -0.000010 -0.000010 7 H 0.589810 0.004679 -0.000065 0.000257 0.000257 8 O 0.004679 8.202554 0.005299 0.001315 0.001315 9 H -0.000065 0.005299 0.514388 -0.022659 -0.022659 10 H 0.000257 0.001315 -0.022659 0.553429 -0.032319 11 H 0.000257 0.001315 -0.022659 -0.032319 0.553429 Mulliken charges: 1 1 C -0.528871 2 C 0.441061 3 C 0.039778 4 C -0.239491 5 H 0.107980 6 H 0.131856 7 H 0.086215 8 O -0.459186 9 H 0.144905 10 H 0.137876 11 H 0.137876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108214 2 C 0.441061 3 C 0.125993 4 C 0.000345 8 O -0.459186 Electronic spatial extent (au): = 442.9789 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5337 Y= -1.4036 Z= -0.0000 Tot= 2.8965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4505 YY= -28.2175 ZZ= -31.5431 XY= 3.5392 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0468 YY= 2.1862 ZZ= -1.1394 XY= 3.5392 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2844 YYY= -4.3056 ZZZ= -0.0000 XYY= 0.3748 XXY= -3.6339 XXZ= 0.0000 XZZ= -0.0662 YZZ= 4.0227 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.2755 YYYY= -339.1488 ZZZZ= -41.3778 XXXY= -36.8677 XXXZ= 0.0000 YYYX= -35.5372 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -94.7752 XXZZ= -36.7176 YYZZ= -74.0447 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -13.2322 N-N= 1.602647332188D+02 E-N=-8.600478569262D+02 KE= 2.303558583601D+02 Symmetry A' KE= 2.224723752522D+02 Symmetry A" KE= 7.883483107859D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.115320 29.127264 2 O -10.266502 15.957585 3 O -10.193678 15.952334 4 O -10.189756 15.953348 5 O -10.178749 15.953178 6 O -1.049044 2.676803 7 O -0.801977 1.628430 8 O -0.750838 1.449030 9 O -0.630947 1.473805 10 O -0.533011 1.525109 11 O -0.497243 1.292406 12 O -0.467049 1.570997 13 O -0.451761 1.092575 14 O -0.427386 1.725797 15 O -0.403583 1.257327 16 O -0.384077 1.404483 17 O -0.374911 1.539344 18 O -0.293710 1.309823 19 O -0.261935 2.288293 20 V -0.072447 1.465141 21 V -0.000442 0.315594 22 V 0.018004 0.305604 23 V 0.029742 0.992227 24 V 0.033693 0.291882 25 V 0.051808 0.502897 26 V 0.052284 0.251683 27 V 0.058269 0.254335 28 V 0.079023 0.372267 29 V 0.082088 0.293923 30 V 0.083859 0.308551 31 V 0.101058 0.319299 32 V 0.103965 0.496360 33 V 0.117691 0.346875 34 V 0.131219 0.502726 35 V 0.148324 0.437450 36 V 0.160822 0.610557 37 V 0.165515 0.769029 38 V 0.172909 0.610640 39 V 0.198149 0.721913 40 V 0.200705 0.756654 41 V 0.205352 0.577094 42 V 0.223821 0.976520 43 V 0.233473 0.858672 44 V 0.261299 1.126385 45 V 0.281219 0.877830 46 V 0.284746 0.684823 47 V 0.298156 1.066130 48 V 0.318634 1.147072 49 V 0.331734 1.134678 50 V 0.377700 0.876827 51 V 0.405439 0.878628 52 V 0.413780 1.058357 53 V 0.439652 1.319856 54 V 0.457361 1.495716 55 V 0.496336 1.637201 56 V 0.510330 1.143479 57 V 0.514098 1.532476 58 V 0.524124 1.307630 59 V 0.547509 1.626653 60 V 0.550550 1.489251 61 V 0.565815 1.557350 62 V 0.576900 1.508577 63 V 0.620162 1.516433 64 V 0.634075 1.505647 65 V 0.644964 1.657024 66 V 0.659332 1.263682 67 V 0.661943 2.247823 68 V 0.666943 1.975108 69 V 0.684536 1.675736 70 V 0.749410 1.442027 71 V 0.752732 2.019167 72 V 0.763053 2.261487 73 V 0.788058 1.818729 74 V 0.801284 1.878073 75 V 0.807668 1.470757 76 V 0.831942 1.908639 77 V 0.913704 1.774735 78 V 0.952730 1.727257 79 V 0.979185 1.607937 80 V 1.040091 1.641413 81 V 1.055302 1.871680 82 V 1.062875 1.630645 83 V 1.084619 1.781319 84 V 1.110247 2.071972 85 V 1.123415 2.268557 86 V 1.190602 2.055951 87 V 1.201004 2.094028 88 V 1.217627 2.384138 89 V 1.246342 2.102004 90 V 1.279863 2.396230 91 V 1.309845 2.435154 92 V 1.317593 2.656034 93 V 1.377613 2.718540 94 V 1.413971 2.419698 95 V 1.440498 2.096417 96 V 1.539603 3.113051 97 V 1.601244 2.822045 98 V 1.633414 2.387553 99 V 1.690963 3.274442 100 V 1.691633 2.439924 101 V 1.708370 2.377893 102 V 1.785236 2.597968 103 V 1.803119 3.186328 104 V 1.852531 2.793085 105 V 1.916945 3.226413 106 V 1.977279 3.212817 107 V 2.007468 3.173600 108 V 2.077665 2.933414 109 V 2.116828 3.407529 110 V 2.166398 3.417205 111 V 2.196915 3.778179 112 V 2.251077 4.087363 113 V 2.268103 3.966294 114 V 2.334135 4.164696 115 V 2.357136 3.160007 116 V 2.397164 3.648851 117 V 2.406674 3.663237 118 V 2.461599 3.459342 119 V 2.587629 4.093300 120 V 2.622510 4.381658 121 V 2.646524 4.018404 122 V 2.659787 4.340979 123 V 2.740544 4.181911 124 V 2.750958 5.930370 125 V 2.799479 4.300716 126 V 2.824282 5.925331 127 V 2.847293 4.626783 128 V 2.902959 6.204910 129 V 2.971895 4.820152 130 V 3.072832 5.860244 131 V 3.092445 4.876292 132 V 3.115045 4.857625 133 V 3.137397 5.597456 134 V 3.218523 5.865249 135 V 3.241461 5.237072 136 V 3.257237 5.827844 137 V 3.348100 5.075119 138 V 3.357138 6.413368 139 V 3.368842 5.130276 140 V 3.384604 6.339320 141 V 3.478662 5.213531 142 V 3.482814 5.858475 143 V 3.504827 5.738454 144 V 3.514090 5.258139 145 V 3.566988 5.579973 146 V 3.625824 5.999164 147 V 3.666028 5.440897 148 V 3.675521 6.375063 149 V 3.691275 6.010456 150 V 3.784366 5.829747 151 V 3.847483 5.942715 152 V 3.991761 6.100526 153 V 4.110722 6.499389 154 V 4.186659 6.214446 155 V 4.237155 6.992254 156 V 4.267301 6.563921 157 V 4.524357 7.239901 158 V 4.896844 7.701809 159 V 5.063648 11.812608 160 V 5.319662 11.796876 161 V 6.020042 12.302357 162 V 6.810355 10.204747 163 V 6.849450 10.252571 164 V 7.051084 10.457854 165 V 7.225969 10.668757 166 V 7.276148 10.657628 167 V 23.785258 60.299738 168 V 23.957966 60.366758 169 V 24.054885 60.433887 170 V 24.116719 60.426539 171 V 50.021579 123.684300 Total kinetic energy from orbitals= 2.303558583601D+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: C4H6O but-3-en-2-one Cs Storage needed: 88527 in NPA, 117625 in NBO ( 104856885 available) GSVD: LWork= 10817 too small for GESVD, short by 25185 words or 25185 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03890 2 C 1 S Val( 2S) 1.11589 -0.27493 3 C 1 S Ryd( 3S) 0.00033 0.75568 4 C 1 S Ryd( 4S) 0.00025 1.02033 5 C 1 S Ryd( 5S) 0.00000 23.28528 6 C 1 px Val( 2p) 1.14955 -0.11391 7 C 1 px Ryd( 4p) 0.00166 0.61090 8 C 1 px Ryd( 3p) 0.00013 0.31134 9 C 1 px Ryd( 5p) 0.00004 2.94573 10 C 1 py Val( 2p) 1.18398 -0.11526 11 C 1 py Ryd( 4p) 0.00209 0.67574 12 C 1 py Ryd( 3p) 0.00030 0.26884 13 C 1 py Ryd( 5p) 0.00006 3.04919 14 C 1 pz Val( 2p) 1.20270 -0.11635 15 C 1 pz Ryd( 4p) 0.00016 0.56230 16 C 1 pz Ryd( 3p) 0.00001 0.22709 17 C 1 pz Ryd( 5p) 0.00002 3.00886 18 C 1 dxy Ryd( 3d) 0.00172 1.80411 19 C 1 dxy Ryd( 4d) 0.00008 3.13643 20 C 1 dxz Ryd( 3d) 0.00119 1.64379 21 C 1 dxz Ryd( 4d) 0.00005 3.04722 22 C 1 dyz Ryd( 3d) 0.00072 1.34465 23 C 1 dyz Ryd( 4d) 0.00007 2.76799 24 C 1 dx2y2 Ryd( 3d) 0.00079 1.61402 25 C 1 dx2y2 Ryd( 4d) 0.00013 3.03533 26 C 1 dz2 Ryd( 3d) 0.00115 1.66907 27 C 1 dz2 Ryd( 4d) 0.00003 3.07480 28 C 2 S Cor( 1S) 1.99935 -10.14288 29 C 2 S Val( 2S) 0.85815 -0.16866 30 C 2 S Ryd( 3S) 0.00440 0.75518 31 C 2 S Ryd( 4S) 0.00015 2.90152 32 C 2 S Ryd( 5S) 0.00003 20.49881 33 C 2 px Val( 2p) 0.83951 -0.02069 34 C 2 px Ryd( 4p) 0.01677 1.09586 35 C 2 px Ryd( 3p) 0.00057 0.52695 36 C 2 px Ryd( 5p) 0.00011 2.66908 37 C 2 py Val( 2p) 0.99707 -0.06042 38 C 2 py Ryd( 4p) 0.00585 1.20034 39 C 2 py Ryd( 3p) 0.00054 0.50736 40 C 2 py Ryd( 5p) 0.00015 2.39811 41 C 2 pz Val( 2p) 0.73254 -0.11933 42 C 2 pz Ryd( 4p) 0.00099 0.68562 43 C 2 pz Ryd( 3p) 0.00029 0.40643 44 C 2 pz Ryd( 5p) 0.00023 2.42830 45 C 2 dxy Ryd( 4d) 0.00165 3.31399 46 C 2 dxy Ryd( 3d) 0.00006 3.23501 47 C 2 dxz Ryd( 4d) 0.00105 2.87846 48 C 2 dxz Ryd( 3d) 0.00004 2.35899 49 C 2 dyz Ryd( 4d) 0.00052 2.67363 50 C 2 dyz Ryd( 3d) 0.00009 2.25879 51 C 2 dx2y2 Ryd( 4d) 0.00146 3.29115 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.02218 53 C 2 dz2 Ryd( 4d) 0.00020 2.92528 54 C 2 dz2 Ryd( 3d) 0.00012 2.51412 55 C 3 S Cor( 1S) 1.99907 -10.04951 56 C 3 S Val( 2S) 1.00404 -0.21499 57 C 3 S Ryd( 3S) 0.00332 0.82297 58 C 3 S Ryd( 4S) 0.00017 1.75855 59 C 3 S Ryd( 5S) 0.00001 21.74341 60 C 3 px Val( 2p) 1.17040 -0.07799 61 C 3 px Ryd( 4p) 0.00461 0.96422 62 C 3 px Ryd( 3p) 0.00018 0.37213 63 C 3 px Ryd( 5p) 0.00014 3.36320 64 C 3 py Val( 2p) 1.07850 -0.08357 65 C 3 py Ryd( 4p) 0.00447 0.76392 66 C 3 py Ryd( 3p) 0.00046 0.57699 67 C 3 py Ryd( 5p) 0.00017 3.15035 68 C 3 pz Val( 2p) 1.03536 -0.13285 69 C 3 pz Ryd( 4p) 0.00135 0.50693 70 C 3 pz Ryd( 3p) 0.00018 0.43077 71 C 3 pz Ryd( 5p) 0.00003 2.58213 72 C 3 dxy Ryd( 3d) 0.00115 2.12223 73 C 3 dxy Ryd( 4d) 0.00022 3.26921 74 C 3 dxz Ryd( 3d) 0.00036 1.45616 75 C 3 dxz Ryd( 4d) 0.00012 2.73732 76 C 3 dyz Ryd( 3d) 0.00009 1.50491 77 C 3 dyz Ryd( 4d) 0.00011 2.79050 78 C 3 dx2y2 Ryd( 3d) 0.00106 1.94129 79 C 3 dx2y2 Ryd( 4d) 0.00056 3.23467 80 C 3 dz2 Ryd( 3d) 0.00107 1.76348 81 C 3 dz2 Ryd( 4d) 0.00011 3.01091 82 C 4 S Cor( 1S) 1.99919 -10.04895 83 C 4 S Val( 2S) 1.05503 -0.23932 84 C 4 S Ryd( 4S) 0.00279 0.71180 85 C 4 S Ryd( 3S) 0.00009 0.64614 86 C 4 S Ryd( 5S) 0.00000 22.70220 87 C 4 px Val( 2p) 1.15784 -0.07391 88 C 4 px Ryd( 4p) 0.00299 0.66727 89 C 4 px Ryd( 3p) 0.00012 0.33295 90 C 4 px Ryd( 5p) 0.00012 3.39041 91 C 4 py Val( 2p) 1.14602 -0.06952 92 C 4 py Ryd( 4p) 0.00421 0.76675 93 C 4 py Ryd( 3p) 0.00015 0.28220 94 C 4 py Ryd( 5p) 0.00010 3.39373 95 C 4 pz Val( 2p) 0.89000 -0.13251 96 C 4 pz Ryd( 4p) 0.00072 0.46450 97 C 4 pz Ryd( 3p) 0.00005 0.31306 98 C 4 pz Ryd( 5p) 0.00001 2.66798 99 C 4 dxy Ryd( 3d) 0.00192 2.21640 100 C 4 dxy Ryd( 4d) 0.00007 3.01676 101 C 4 dxz Ryd( 3d) 0.00036 1.54143 102 C 4 dxz Ryd( 4d) 0.00002 2.55265 103 C 4 dyz Ryd( 3d) 0.00022 1.53531 104 C 4 dyz Ryd( 4d) 0.00005 2.55432 105 C 4 dx2y2 Ryd( 3d) 0.00084 2.02144 106 C 4 dx2y2 Ryd( 4d) 0.00034 2.81732 107 C 4 dz2 Ryd( 3d) 0.00126 1.90224 108 C 4 dz2 Ryd( 4d) 0.00005 2.82517 109 H 5 S Val( 1S) 0.80788 0.01865 110 H 5 S Ryd( 2S) 0.00086 0.65916 111 H 5 S Ryd( 3S) 0.00013 2.08331 112 H 5 px Ryd( 2p) 0.00012 2.31330 113 H 5 py Ryd( 2p) 0.00030 2.81701 114 H 5 pz Ryd( 2p) 0.00018 1.79887 115 H 6 S Val( 1S) 0.79090 0.03487 116 H 6 S Ryd( 2S) 0.00173 0.79456 117 H 6 S Ryd( 3S) 0.00014 1.95765 118 H 6 px Ryd( 2p) 0.00031 2.80400 119 H 6 py Ryd( 2p) 0.00020 2.32883 120 H 6 pz Ryd( 2p) 0.00020 1.80877 121 H 7 S Val( 1S) 0.80126 0.02733 122 H 7 S Ryd( 2S) 0.00079 0.87985 123 H 7 S Ryd( 3S) 0.00013 1.98256 124 H 7 px Ryd( 2p) 0.00035 2.82359 125 H 7 py Ryd( 2p) 0.00015 2.41592 126 H 7 pz Ryd( 2p) 0.00021 1.84350 127 O 8 S Cor( 1S) 1.99975 -18.84702 128 O 8 S Val( 2S) 1.69346 -0.88972 129 O 8 S Ryd( 4S) 0.00079 1.44267 130 O 8 S Ryd( 3S) 0.00011 1.20434 131 O 8 S Ryd( 5S) 0.00000 49.55983 132 O 8 px Val( 2p) 1.62204 -0.30338 133 O 8 px Ryd( 3p) 0.00148 0.58734 134 O 8 px Ryd( 4p) 0.00011 1.33533 135 O 8 px Ryd( 5p) 0.00007 5.41902 136 O 8 py Val( 2p) 1.85036 -0.26912 137 O 8 py Ryd( 3p) 0.00476 0.70616 138 O 8 py Ryd( 4p) 0.00006 1.10699 139 O 8 py Ryd( 5p) 0.00001 5.13862 140 O 8 pz Val( 2p) 1.36941 -0.25029 141 O 8 pz Ryd( 3p) 0.00091 0.52640 142 O 8 pz Ryd( 4p) 0.00003 0.96341 143 O 8 pz Ryd( 5p) 0.00001 4.95647 144 O 8 dxy Ryd( 3d) 0.00561 1.90077 145 O 8 dxy Ryd( 4d) 0.00006 6.99686 146 O 8 dxz Ryd( 3d) 0.00471 1.60501 147 O 8 dxz Ryd( 4d) 0.00002 6.86152 148 O 8 dyz Ryd( 3d) 0.00063 1.51574 149 O 8 dyz Ryd( 4d) 0.00000 6.74919 150 O 8 dx2y2 Ryd( 3d) 0.00614 1.92562 151 O 8 dx2y2 Ryd( 4d) 0.00005 6.98732 152 O 8 dz2 Ryd( 3d) 0.00205 1.73242 153 O 8 dz2 Ryd( 4d) 0.00001 6.86029 154 H 9 S Val( 1S) 0.77310 0.03444 155 H 9 S Ryd( 2S) 0.00128 0.86789 156 H 9 S Ryd( 3S) 0.00009 1.88625 157 H 9 px Ryd( 2p) 0.00012 2.08020 158 H 9 py Ryd( 2p) 0.00023 2.76316 159 H 9 pz Ryd( 2p) 0.00012 1.89222 160 H 10 S Val( 1S) 0.77890 0.01152 161 H 10 S Ryd( 2S) 0.00075 0.57279 162 H 10 S Ryd( 3S) 0.00008 2.19112 163 H 10 px Ryd( 2p) 0.00016 2.23511 164 H 10 py Ryd( 2p) 0.00013 1.96912 165 H 10 pz Ryd( 2p) 0.00018 2.47289 166 H 11 S Val( 1S) 0.77890 0.01152 167 H 11 S Ryd( 2S) 0.00075 0.57279 168 H 11 S Ryd( 3S) 0.00008 2.19112 169 H 11 px Ryd( 2p) 0.00016 2.23511 170 H 11 py Ryd( 2p) 0.00013 1.96912 171 H 11 pz Ryd( 2p) 0.00018 2.47289 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom O 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66240 1.99928 4.65212 0.01100 6.66240 C 2 0.53808 1.99935 3.42727 0.03530 5.46192 C 3 -0.30731 1.99907 4.28829 0.01995 6.30731 C 4 -0.26457 1.99919 4.24889 0.01649 6.26457 H 5 0.19052 0.00000 0.80788 0.00160 0.80948 H 6 0.20653 0.00000 0.79090 0.00257 0.79347 H 7 0.19711 0.00000 0.80126 0.00163 0.80289 O 8 -0.56262 1.99975 6.53527 0.02761 8.56262 H 9 0.22506 0.00000 0.77310 0.00184 0.77494 H 10 0.21980 0.00000 0.77890 0.00130 0.78020 H 11 0.21980 0.00000 0.77890 0.00130 0.78020 ======================================================================= * Total * 0.00000 9.99665 27.88276 0.12059 38.00000 Natural Population -------------------------------------------------------- Core 9.99665 ( 99.9665% of 10) Valence 27.88276 ( 99.5813% of 28) Natural Minimal Basis 37.87941 ( 99.6827% of 38) Natural Rydberg Basis 0.12059 ( 0.3173% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.57)4p( 0.02) C 3 [core]2S( 1.00)2p( 3.28)4p( 0.01) C 4 [core]2S( 1.06)2p( 3.19)4p( 0.01) H 5 1S( 0.81) H 6 1S( 0.79) H 7 1S( 0.80) O 8 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 9 1S( 0.77) H 10 1S( 0.78) H 11 1S( 0.78) 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 37.19470 0.80530 5 13 0 1 2 2 0.07 2(2) 1.90 37.19470 0.80530 5 13 0 1 2 2 0.07 3(1) 1.80 37.58397 0.41603 5 12 0 2 0 1 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99665 ( 99.967% of 10) Valence Lewis 27.58732 ( 98.526% of 28) ================== ============================ Total Lewis 37.58397 ( 98.905% of 38) ----------------------------------------------------- Valence non-Lewis 0.34805 ( 0.916% of 38) Rydberg non-Lewis 0.06798 ( 0.179% of 38) ================== ============================ Total non-Lewis 0.41603 ( 1.095% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99004) BD ( 1) C 1 - C 2 ( 51.12%) 0.7150* C 1 s( 28.40%)p 2.52( 71.46%)d 0.00( 0.14%) 0.0002 0.5328 -0.0060 -0.0080 0.0003 -0.6548 0.0092 0.0079 0.0004 -0.5343 -0.0001 0.0114 0.0021 0.0000 0.0000 0.0000 -0.0000 0.0334 -0.0029 0.0000 -0.0000 -0.0000 0.0000 0.0045 0.0001 -0.0163 -0.0006 ( 48.88%) 0.6991* C 2 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) -0.0000 0.5864 0.0167 -0.0018 0.0003 0.6010 0.0145 -0.0133 -0.0026 0.5419 -0.0084 -0.0004 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0178 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0038 -0.0002 -0.0048 0.0016 2. (1.98968) BD ( 1) C 1 - H 9 ( 61.26%) 0.7827* C 1 s( 24.88%)p 3.02( 75.05%)d 0.00( 0.07%) -0.0000 0.4988 0.0034 0.0030 0.0003 -0.2670 -0.0131 0.0020 0.0002 0.8240 0.0016 0.0065 0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0141 -0.0052 -0.0000 -0.0000 0.0000 -0.0000 -0.0162 -0.0039 -0.0153 -0.0016 ( 38.74%) 0.6224* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0004 0.0060 -0.0143 0.0000 3. (1.97039) BD ( 1) C 1 - H 10 ( 60.63%) 0.7787* C 1 s( 23.34%)p 3.28( 76.55%)d 0.00( 0.11%) -0.0001 0.4831 0.0022 0.0018 -0.0002 0.4990 -0.0064 0.0032 -0.0006 -0.1306 -0.0136 0.0019 -0.0004 0.7066 0.0021 0.0010 0.0013 -0.0063 -0.0009 0.0217 0.0039 -0.0163 0.0041 0.0071 0.0007 0.0149 0.0023 ( 39.37%) 0.6274* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0002 -0.0086 0.0021 -0.0118 4. (1.97039) BD ( 1) C 1 - H 11 ( 60.63%) 0.7787* C 1 s( 23.34%)p 3.28( 76.55%)d 0.00( 0.11%) -0.0001 0.4831 0.0022 0.0018 -0.0002 0.4990 -0.0064 0.0032 -0.0006 -0.1306 -0.0136 0.0019 -0.0004 -0.7066 -0.0021 -0.0010 -0.0013 -0.0063 -0.0009 -0.0217 -0.0039 0.0163 -0.0041 0.0071 0.0007 0.0149 0.0023 ( 39.37%) 0.6274* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0002 -0.0086 0.0021 0.0118 5. (1.98119) BD ( 1) C 2 - C 3 ( 48.87%) 0.6991* C 2 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.05%) 0.0002 0.5871 0.0121 0.0027 0.0007 0.1447 -0.0003 -0.0035 0.0005 -0.7960 -0.0075 0.0081 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0029 -0.0043 0.0056 ( 51.13%) 0.7151* C 3 s( 31.92%)p 2.13( 67.97%)d 0.00( 0.11%) 0.0000 0.5649 0.0086 0.0014 0.0014 -0.1744 -0.0106 0.0023 -0.0029 0.8055 -0.0064 -0.0134 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0034 -0.0194 0.0031 6. (1.99595) BD ( 1) C 2 - O 8 ( 34.44%) 0.5869* C 2 s( 31.07%)p 2.22( 68.82%)d 0.00( 0.11%) -0.0000 -0.5556 0.0438 0.0009 0.0023 0.7829 -0.0578 -0.0067 0.0012 -0.2668 0.0278 0.0021 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0036 0.0141 -0.0063 ( 65.56%) 0.8097* O 8 s( 42.77%)p 1.33( 56.75%)d 0.01( 0.48%) -0.0000 -0.6539 0.0085 0.0061 0.0001 -0.7100 0.0162 0.0002 0.0015 0.2513 -0.0042 -0.0004 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0383 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0028 0.0326 0.0020 7. (1.97595) BD ( 2) C 2 - O 8 ( 32.61%) 0.5710* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0334 0.0181 0.0176 0.0000 0.0000 -0.0348 -0.0044 0.0102 0.0002 0.0000 0.0000 0.0000 0.0000 ( 67.39%) 0.8209* O 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0168 0.0039 -0.0028 0.0000 0.0000 0.0580 0.0005 -0.0206 -0.0001 0.0000 0.0000 0.0000 0.0000 8. (1.98910) BD ( 1) C 3 - C 4 ( 51.04%) 0.7144* C 3 s( 39.10%)p 1.55( 60.79%)d 0.00( 0.11%) -0.0000 0.6242 -0.0359 -0.0013 -0.0002 -0.5455 0.0075 0.0075 -0.0024 -0.5552 0.0435 0.0015 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0209 0.0088 0.0000 0.0000 0.0000 0.0000 0.0019 0.0002 -0.0238 0.0044 ( 48.96%) 0.6997* C 4 s( 40.33%)p 1.48( 59.50%)d 0.00( 0.17%) 0.0002 0.6339 -0.0374 0.0004 -0.0001 0.5522 -0.0304 -0.0070 0.0034 0.5375 -0.0124 -0.0082 0.0021 0.0000 0.0000 0.0000 0.0000 0.0311 0.0034 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 -0.0270 0.0045 9. (1.91156) BD ( 2) C 3 - C 4 ( 53.83%) 0.7337* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0283 0.0126 0.0044 0.0000 0.0000 -0.0136 -0.0051 -0.0030 -0.0084 0.0000 0.0000 0.0000 0.0000 ( 46.17%) 0.6795* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0266 0.0070 0.0014 0.0000 0.0000 0.0190 0.0009 0.0140 0.0050 0.0000 0.0000 0.0000 0.0000 10. (1.97790) BD ( 1) C 3 - H 7 ( 60.02%) 0.7747* C 3 s( 28.97%)p 2.45( 70.97%)d 0.00( 0.06%) -0.0004 0.5379 0.0210 0.0007 -0.0012 0.8182 0.0094 0.0012 -0.0002 -0.2001 0.0048 -0.0037 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0174 0.0069 -0.0088 -0.0036 ( 39.98%) 0.6323* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0002 -0.0187 0.0071 0.0000 11. (1.98486) BD ( 1) C 4 - H 5 ( 59.51%) 0.7714* C 4 s( 29.73%)p 2.36( 70.17%)d 0.00( 0.09%) 0.0003 -0.5451 -0.0140 -0.0014 -0.0000 -0.1737 -0.0172 0.0020 -0.0013 0.8193 0.0011 0.0034 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0174 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0192 0.0047 0.0147 -0.0007 ( 40.49%) 0.6363* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0001 0.0071 -0.0176 0.0000 12. (1.98292) BD ( 1) C 4 - H 6 ( 60.47%) 0.7776* C 4 s( 29.99%)p 2.33( 69.92%)d 0.00( 0.09%) 0.0002 -0.5473 -0.0185 0.0019 -0.0001 0.8136 -0.0041 0.0005 -0.0014 -0.1923 -0.0143 0.0050 0.0013 0.0000 0.0000 0.0000 0.0000 0.0175 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0051 0.0160 -0.0014 ( 39.53%) 0.6287* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 0.0000 -0.0177 0.0101 0.0000 13. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99935) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 15. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 16. (1.99920) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 17. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 18. (1.97870) LP ( 1) O 8 s( 57.19%)p 0.75( 42.71%)d 0.00( 0.10%) -0.0005 0.7562 0.0046 0.0036 0.0001 -0.6139 0.0027 0.0004 -0.0046 0.2241 0.0009 0.0011 0.0015 0.0000 0.0000 0.0000 0.0000 0.0170 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0001 0.0179 0.0005 19. (1.88869) LP ( 2) O 8 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.27%) 0.0000 0.0049 -0.0008 -0.0007 -0.0000 -0.3371 -0.0090 0.0013 -0.0001 -0.9398 -0.0176 0.0024 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0394 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0344 0.0022 -0.0003 0.0000 20. (0.00250) RY*( 1) C 1 s( 3.54%)p26.38( 93.33%)d 0.88( 3.13%) -0.0000 0.0032 0.1615 0.0964 -0.0022 0.0091 -0.5994 0.0152 0.0779 -0.0132 0.7524 0.0307 0.0200 -0.0000 0.0000 0.0000 -0.0000 0.0858 -0.0733 -0.0000 -0.0000 0.0000 -0.0000 -0.0574 -0.1012 -0.0709 0.0030 21. (0.00122) RY*( 2) C 1 s( 21.31%)p 2.23( 47.48%)d 1.46( 31.21%) 0.0000 0.0071 0.3370 -0.3153 0.0072 0.0055 0.5325 0.0946 0.0680 0.0104 0.4076 0.0851 -0.0647 0.0000 0.0000 0.0000 -0.0000 -0.1209 0.0814 0.0000 0.0000 -0.0000 0.0000 0.4899 -0.2229 -0.0334 0.0008 22. (0.00032) RY*( 3) C 1 s( 2.52%)p18.38( 46.34%)d20.28( 51.14%) -0.0000 -0.0077 -0.0250 0.1544 0.0263 -0.0246 -0.3962 -0.0182 -0.0146 -0.0105 -0.2521 0.4312 -0.2361 -0.0000 -0.0000 -0.0000 -0.0000 -0.4874 0.1760 -0.0000 -0.0000 0.0000 -0.0000 0.4141 -0.2247 0.1369 -0.0450 23. (0.00027) RY*( 4) C 1 s( 0.00%)p 1.00( 62.41%)d 0.60( 37.59%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.7373 -0.1471 0.2424 0.0000 0.0000 0.4090 0.2580 0.3762 -0.0227 0.0000 -0.0000 0.0000 -0.0000 24. (0.00018) RY*( 5) C 1 s( 22.34%)p 2.16( 48.35%)d 1.31( 29.31%) -0.0000 -0.0018 0.4494 0.1457 0.0121 -0.0072 -0.1614 0.3451 -0.0003 -0.0126 -0.2514 -0.5164 0.0912 -0.0000 -0.0000 -0.0000 0.0000 -0.2523 -0.0115 0.0000 0.0000 -0.0000 0.0000 0.0652 -0.1172 -0.3721 0.2700 25. (0.00011) RY*( 6) C 1 s( 0.00%)p 1.00( 4.16%)d23.04( 95.84%) 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 0.0341 0.0564 0.1889 0.0394 0.0000 0.0000 -0.6155 0.0296 0.5560 -0.5192 -0.0000 0.0000 -0.0000 0.0000 26. (0.00009) RY*( 7) C 1 s( 20.93%)p 3.50( 73.26%)d 0.28( 5.81%) 27. (0.00001) RY*( 8) C 1 s( 0.79%)p49.76( 39.26%)d75.99( 59.95%) 28. (0.00002) RY*( 9) C 1 s( 9.18%)p 8.06( 74.01%)d 1.83( 16.81%) 29. (0.00000) RY*(10) C 1 s( 98.33%)p 0.01( 1.09%)d 0.01( 0.57%) 30. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 31. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 97.25%)d 0.03( 2.75%) 32. (0.00000) RY*(13) C 1 s( 8.25%)p10.80( 89.14%)d 0.32( 2.61%) 33. (0.00000) RY*(14) C 1 s( 0.35%)p12.92( 4.55%)d99.99( 95.10%) 34. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 40.54%)d 1.47( 59.46%) 35. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 6.52%)d14.34( 93.48%) 36. (0.00001) RY*(17) C 1 s( 57.47%)p 0.66( 38.21%)d 0.08( 4.32%) 37. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 38. (0.00001) RY*(19) C 1 s( 16.33%)p 1.63( 26.54%)d 3.50( 57.12%) 39. (0.00000) RY*(20) C 1 s( 4.64%)p 0.67( 3.09%)d19.88( 92.27%) 40. (0.00001) RY*(21) C 1 s( 31.08%)p 0.37( 11.40%)d 1.85( 57.52%) 41. (0.00000) RY*(22) C 1 s( 2.97%)p 1.41( 4.19%)d31.26( 92.84%) 42. (0.01680) RY*( 1) C 2 s( 13.70%)p 6.29( 86.19%)d 0.01( 0.11%) 0.0000 0.0444 0.3672 0.0027 -0.0142 -0.0521 -0.9081 0.0309 0.0300 0.0269 0.1776 -0.0160 -0.0168 -0.0000 -0.0000 -0.0000 -0.0000 -0.0208 -0.0091 -0.0000 -0.0000 -0.0000 -0.0000 0.0203 0.0081 0.0074 0.0054 43. (0.00528) RY*( 2) C 2 s( 0.11%)p99.99( 90.26%)d84.43( 9.62%) -0.0000 -0.0152 0.0008 -0.0190 0.0234 0.0072 -0.1803 -0.0055 -0.0122 -0.0105 -0.9218 -0.1391 -0.0279 -0.0000 -0.0000 -0.0000 -0.0000 0.2180 -0.0136 -0.0000 -0.0000 -0.0000 -0.0000 0.2109 -0.0612 -0.0081 -0.0158 44. (0.00215) RY*( 3) C 2 s( 6.75%)p 3.90( 26.35%)d 9.92( 66.90%) -0.0000 0.0036 0.2317 -0.1159 -0.0189 -0.0195 0.1428 -0.2472 0.1008 -0.0204 0.2826 -0.3002 0.0323 0.0000 0.0000 0.0000 0.0000 0.6787 -0.0435 0.0000 0.0000 0.0000 0.0000 0.4383 -0.0036 -0.0441 -0.1120 45. (0.00150) RY*( 4) C 2 s( 0.00%)p 1.00( 44.75%)d 1.23( 55.25%) 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 -0.0503 0.6004 -0.0738 0.2810 0.0000 0.0000 -0.6645 -0.1392 0.2754 0.1251 0.0000 0.0000 0.0000 0.0000 46. (0.00083) RY*( 5) C 2 s( 16.13%)p 2.79( 44.95%)d 2.41( 38.91%) 0.0000 -0.0044 0.3927 -0.0841 0.0081 -0.0363 0.1004 -0.4820 0.1984 0.0130 -0.1545 0.3656 -0.0933 -0.0000 -0.0000 -0.0000 -0.0000 0.2006 -0.1243 -0.0000 -0.0000 -0.0000 -0.0000 -0.5647 0.0901 0.0145 -0.0791 47. (0.00057) RY*( 6) C 2 s( 0.00%)p 1.00( 12.77%)d 6.83( 87.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.3044 0.1749 0.0663 0.0000 0.0000 0.1308 0.0994 0.8506 0.3490 0.0000 0.0000 0.0000 0.0000 48. (0.00033) RY*( 7) C 2 s( 42.07%)p 0.58( 24.23%)d 0.80( 33.70%) 0.0000 -0.0105 0.6360 -0.1243 0.0265 -0.0030 0.2503 -0.0568 -0.0563 0.0029 -0.0922 -0.2488 0.3207 0.0000 0.0000 0.0000 0.0000 -0.5246 -0.1567 0.0000 0.0000 0.0000 0.0000 0.1907 -0.0275 -0.0048 -0.0089 49. (0.00024) RY*( 8) C 2 s( 17.99%)p 3.89( 69.96%)d 0.67( 12.05%) 0.0000 -0.0050 0.3830 0.1808 -0.0224 -0.0072 0.1553 0.4624 -0.3140 -0.0034 -0.0124 0.5604 -0.2210 0.0000 0.0000 0.0000 0.0000 0.1911 -0.0866 0.0000 0.0000 0.0000 0.0000 0.2457 0.0522 -0.0740 0.0888 50. (0.00013) RY*( 9) C 2 s( 68.66%)p 0.24( 16.53%)d 0.22( 14.81%) 0.0000 -0.0022 0.1717 0.8103 0.0248 -0.0098 0.0684 -0.1214 -0.0797 0.0031 0.0020 -0.3493 -0.1318 0.0000 0.0000 0.0000 0.0000 0.0570 0.1158 0.0000 0.0000 0.0000 0.0000 -0.1818 -0.1178 0.0074 0.2906 51. (0.00007) RY*(10) C 2 s( 19.45%)p 0.54( 10.44%)d 3.60( 70.11%) 52. (0.00002) RY*(11) C 2 s( 7.18%)p 6.76( 48.53%)d 6.17( 44.29%) 53. (0.00001) RY*(12) C 2 s( 6.90%)p 0.19( 1.33%)d13.30( 91.77%) 54. (0.00000) RY*(13) C 2 s( 4.28%)p21.79( 93.32%)d 0.56( 2.40%) 55. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 97.04%)d 0.03( 2.96%) 56. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 47.30%)d 1.11( 52.70%) 57. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.45%)d67.89( 98.55%) 58. (0.00001) RY*(17) C 2 s( 8.67%)p 8.75( 75.79%)d 1.79( 15.54%) 59. (0.00000) RY*(18) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 60. (0.00000) RY*(19) C 2 s( 68.93%)p 0.00( 0.34%)d 0.45( 30.72%) 61. (0.00000) RY*(20) C 2 s( 1.54%)p 4.17( 6.44%)d59.64( 92.02%) 62. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 96.81%)d 0.03( 3.19%) 63. (0.00000) RY*(22) C 2 s( 17.65%)p 0.31( 5.50%)d 4.35( 76.85%) 64. (0.00507) RY*( 1) C 3 s( 2.61%)p34.31( 89.49%)d 3.03( 7.90%) -0.0000 0.0054 0.1480 -0.0643 -0.0007 -0.0164 0.9193 -0.0938 0.0293 0.0061 -0.1825 0.0792 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0135 -0.1013 0.0000 0.0000 0.0000 0.0000 -0.0080 0.2529 0.0542 -0.0399 65. (0.00291) RY*( 2) C 3 s( 5.90%)p15.46( 91.16%)d 0.50( 2.94%) 0.0000 0.0286 0.1936 0.1432 -0.0125 -0.0265 -0.2391 -0.0374 0.1895 -0.0352 -0.8988 -0.0032 0.0859 -0.0000 -0.0000 -0.0000 -0.0000 -0.0732 0.0341 -0.0000 -0.0000 -0.0000 -0.0000 0.0376 0.1049 0.0604 -0.0825 66. (0.00149) RY*( 3) C 3 s( 78.13%)p 0.17( 13.17%)d 0.11( 8.70%) -0.0000 0.0009 0.8816 -0.0635 0.0073 -0.0215 -0.1227 -0.0701 0.0702 -0.0154 0.2180 -0.1961 0.1419 0.0000 0.0000 0.0000 0.0000 0.2143 -0.1338 0.0000 0.0000 0.0000 0.0000 -0.1401 0.0437 -0.0095 0.0392 67. (0.00091) RY*( 4) C 3 s( 0.00%)p 1.00( 68.38%)d 0.46( 31.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.8188 0.0475 0.1028 0.0000 0.0000 0.3908 -0.3129 -0.1292 -0.2211 0.0000 0.0000 0.0000 0.0000 68. (0.00050) RY*( 5) C 3 s( 0.10%)p99.99( 41.79%)d99.99( 58.10%) -0.0000 0.0012 0.0093 0.0297 -0.0069 -0.0148 0.1626 -0.1975 0.0661 -0.0054 0.0003 -0.5610 0.1820 -0.0000 -0.0000 -0.0000 -0.0000 -0.3370 -0.1044 -0.0000 -0.0000 -0.0000 -0.0000 0.3833 -0.5350 0.0852 -0.1269 69. (0.00022) RY*( 6) C 3 s( 32.92%)p 0.10( 3.21%)d 1.94( 63.86%) 0.0000 0.0086 -0.1887 0.5414 0.0199 0.0144 0.0502 0.0612 0.0644 0.0053 0.0042 -0.1457 0.0151 0.0000 0.0000 0.0000 0.0000 0.4771 -0.3757 0.0000 0.0000 0.0000 0.0000 -0.3100 -0.1550 0.2514 -0.2941 70. (0.00013) RY*( 7) C 3 s( 7.27%)p 6.10( 44.33%)d 6.65( 48.40%) -0.0000 0.0152 0.2524 0.0919 0.0191 -0.0174 0.0262 0.4854 -0.0512 -0.0008 0.0973 0.4408 0.0183 0.0000 0.0000 0.0000 0.0000 -0.3030 0.0527 0.0000 0.0000 0.0000 0.0000 0.1259 -0.2106 0.5141 -0.2548 71. (0.00011) RY*( 8) C 3 s( 0.00%)p 1.00( 14.23%)d 6.03( 85.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 -0.1539 0.3422 -0.0383 0.0000 0.0000 0.3899 -0.2277 0.8082 0.0242 0.0000 0.0000 0.0000 0.0000 72. (0.00007) RY*( 9) C 3 s( 5.60%)p10.74( 60.13%)d 6.12( 34.27%) 73. (0.00006) RY*(10) C 3 s( 12.29%)p 1.84( 22.66%)d 5.29( 65.05%) 74. (0.00004) RY*(11) C 3 s( 24.65%)p 1.16( 28.68%)d 1.89( 46.67%) 75. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 76. (0.00000) RY*(13) C 3 s( 97.22%)p 0.01( 0.87%)d 0.02( 1.91%) 77. (0.00000) RY*(14) C 3 s( 5.13%)p16.65( 85.46%)d 1.83( 9.41%) 78. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 41.27%)d 1.42( 58.73%) 79. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 7.22%)d12.84( 92.78%) 80. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 65.63%)d 0.52( 34.37%) 81. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 3.67%)d26.26( 96.33%) 82. (0.00000) RY*(19) C 3 s( 3.08%)p17.96( 55.24%)d13.55( 41.68%) 83. (0.00000) RY*(20) C 3 s( 4.41%)p12.16( 53.60%)d 9.53( 41.99%) 84. (0.00001) RY*(21) C 3 s( 6.15%)p 1.48( 9.11%)d13.77( 84.73%) 85. (0.00000) RY*(22) C 3 s( 14.55%)p 0.09( 1.35%)d 5.78( 84.10%) 86. (0.00529) RY*( 1) C 4 s( 1.38%)p68.24( 93.92%)d 3.42( 4.71%) 0.0000 -0.0020 0.0848 -0.0810 0.0021 0.0128 -0.4704 0.0174 -0.0289 -0.0089 0.8447 -0.0344 0.0414 0.0000 0.0000 0.0000 0.0000 -0.0345 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0043 0.2128 0.0213 -0.0098 87. (0.00166) RY*( 2) C 4 s( 47.91%)p 1.01( 48.55%)d 0.07( 3.54%) -0.0000 0.0098 0.6895 0.0597 -0.0057 0.0358 0.5659 -0.0990 -0.2133 0.0338 0.2570 -0.0358 -0.2006 0.0000 0.0000 0.0000 0.0000 0.1045 -0.1518 0.0000 0.0000 0.0000 0.0000 0.0304 0.0022 0.0193 -0.0121 88. (0.00041) RY*( 3) C 4 s( 12.29%)p 4.34( 53.30%)d 2.80( 34.41%) 0.0000 -0.0067 0.3323 0.1115 0.0042 -0.0116 -0.5077 0.2888 -0.1755 -0.0241 -0.3170 -0.1624 -0.1827 0.0000 0.0000 0.0000 0.0000 0.4561 -0.2191 0.0000 0.0000 0.0000 0.0000 0.2049 0.1012 -0.1643 0.0945 89. (0.00015) RY*( 4) C 4 s( 11.91%)p 1.02( 12.14%)d 6.38( 75.95%) -0.0000 -0.0091 -0.0654 0.3371 -0.0332 -0.0044 0.0696 0.0369 -0.2571 0.0096 -0.0696 0.2019 0.0580 0.0000 0.0000 0.0000 0.0000 -0.1656 -0.0687 0.0000 0.0000 0.0000 0.0000 -0.4541 0.5768 -0.3212 0.2920 90. (0.00016) RY*( 5) C 4 s( 0.00%)p 1.00( 30.30%)d 2.30( 69.70%) 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 -0.0115 0.4687 -0.2883 -0.0098 0.0000 0.0000 0.3872 -0.3641 -0.5471 0.3393 0.0000 0.0000 0.0000 0.0000 91. (0.00005) RY*( 6) C 4 s( 0.00%)p 1.00( 61.99%)d 0.61( 38.01%) 92. (0.00005) RY*( 7) C 4 s( 29.66%)p 1.40( 41.66%)d 0.97( 28.67%) 93. (0.00004) RY*( 8) C 4 s( 11.92%)p 3.30( 39.36%)d 4.09( 48.71%) 94. (0.00000) RY*( 9) C 4 s( 10.90%)p 8.09( 88.14%)d 0.09( 0.96%) 95. (0.00000) RY*(10) C 4 s( 1.32%)p36.42( 48.18%)d38.17( 50.50%) 96. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 82.47%)d 0.21( 17.53%) 97. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 88.29%)d 0.13( 11.71%) 98. (0.00000) RY*(13) C 4 s( 17.80%)p 1.43( 25.43%)d 3.19( 56.77%) 99. (0.00000) RY*(14) C 4 s( 5.14%)p 0.60( 3.09%)d17.87( 91.77%) 100. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 18.73%)d 4.34( 81.27%) 101. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 9.98%)d 9.02( 90.02%) 102. (0.00000) RY*(17) C 4 s( 7.17%)p11.06( 79.31%)d 1.89( 13.52%) 103. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 8.30%)d11.04( 91.70%) 104. (0.00001) RY*(19) C 4 s( 3.19%)p 1.57( 5.02%)d28.77( 91.79%) 105. (0.00000) RY*(20) C 4 s( 99.26%)p 0.00( 0.35%)d 0.00( 0.38%) 106. (0.00001) RY*(21) C 4 s( 38.35%)p 1.56( 59.82%)d 0.05( 1.83%) 107. (0.00000) RY*(22) C 4 s( 1.75%)p 1.22( 2.13%)d55.06( 96.12%) 108. (0.00089) RY*( 1) H 5 s( 96.46%)p 0.04( 3.54%) -0.0024 0.9821 0.0032 0.1228 0.1425 0.0000 109. (0.00018) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 110. (0.00015) RY*( 3) H 5 s( 83.35%)p 0.20( 16.65%) 0.0045 -0.0371 0.9122 0.3944 -0.1047 0.0000 111. (0.00006) RY*( 4) H 5 s( 16.95%)p 4.90( 83.05%) 112. (0.00002) RY*( 5) H 5 s( 3.28%)p29.46( 96.72%) 113. (0.00174) RY*( 1) H 6 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9996 -0.0006 0.0262 -0.0047 0.0000 114. (0.00020) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 115. (0.00015) RY*( 3) H 6 s( 85.58%)p 0.17( 14.42%) 0.0051 0.0094 0.9250 -0.3593 -0.1228 0.0000 116. (0.00013) RY*( 4) H 6 s( 4.26%)p22.49( 95.74%) 0.0060 -0.0007 0.2063 0.2040 0.9570 0.0000 117. (0.00003) RY*( 5) H 6 s( 10.27%)p 8.74( 89.73%) 118. (0.00082) RY*( 1) H 7 s( 96.47%)p 0.04( 3.53%) -0.0020 0.9822 0.0078 -0.0775 -0.1711 0.0000 119. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 120. (0.00016) RY*( 3) H 7 s( 66.76%)p 0.50( 33.24%) 0.0087 -0.0728 0.8137 0.2761 -0.5061 0.0000 121. (0.00007) RY*( 4) H 7 s( 34.03%)p 1.94( 65.97%) 122. (0.00004) RY*( 5) H 7 s( 2.78%)p34.98( 97.22%) 123. (0.00490) RY*( 1) O 8 s( 0.39%)p99.99( 98.38%)d 3.15( 1.23%) -0.0000 0.0001 0.0563 -0.0270 0.0011 -0.0039 0.3808 0.0011 -0.0046 -0.0178 0.9156 0.0075 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.0332 -0.0786 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0686 -0.0101 0.0018 124. (0.00082) RY*( 2) O 8 s( 77.86%)p 0.13( 9.86%)d 0.16( 12.29%) -0.0000 0.0001 0.8735 -0.1245 -0.0026 -0.0007 -0.1457 -0.2598 -0.0905 -0.0180 0.0034 0.0093 0.0348 0.0000 0.0000 0.0000 0.0000 0.2692 -0.0602 0.0000 0.0000 0.0000 0.0000 0.1912 -0.0910 -0.0405 0.0184 125. (0.00074) RY*( 3) O 8 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.9722 0.0539 -0.0086 0.0000 0.0000 0.1068 -0.1579 0.1222 0.0208 0.0000 0.0000 0.0000 0.0000 126. (0.00033) RY*( 4) O 8 s( 3.87%)p22.20( 85.85%)d 2.66( 10.29%) -0.0000 -0.0112 -0.0531 0.1882 -0.0182 -0.0146 -0.8247 -0.1619 -0.0370 0.0216 0.3513 0.1623 0.0166 -0.0000 -0.0000 -0.0000 -0.0000 -0.2874 0.1097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0694 0.0378 -0.0403 0.0185 127. (0.00012) RY*( 5) O 8 s( 10.09%)p 1.72( 17.40%)d 7.18( 72.50%) 0.0000 -0.0031 0.3163 0.0270 -0.0120 0.0051 0.2701 -0.0424 -0.1991 0.0371 -0.1349 0.0873 0.1801 -0.0000 -0.0000 -0.0000 -0.0000 -0.7783 0.1953 -0.0000 -0.0000 -0.0000 -0.0000 -0.1593 0.0788 0.2160 -0.0536 128. (0.00009) RY*( 6) O 8 s( 4.66%)p 6.91( 32.15%)d13.57( 63.19%) 129. (0.00008) RY*( 7) O 8 s( 0.00%)p 1.00( 4.49%)d21.26( 95.51%) 130. (0.00005) RY*( 8) O 8 s( 3.93%)p20.69( 81.21%)d 3.79( 14.87%) 131. (0.00002) RY*( 9) O 8 s( 8.33%)p 9.71( 80.96%)d 1.28( 10.71%) 132. (0.00003) RY*(10) O 8 s( 3.88%)p 5.46( 21.14%)d19.35( 74.98%) 133. (0.00000) RY*(11) O 8 s( 0.00%)p 1.00( 97.15%)d 0.03( 2.85%) 134. (0.00000) RY*(12) O 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 135. (0.00000) RY*(13) O 8 s( 84.75%)p 0.04( 3.69%)d 0.14( 11.57%) 136. (0.00000) RY*(14) O 8 s( 0.66%)p 4.52( 3.00%)d99.99( 96.34%) 137. (0.00000) RY*(15) O 8 s( 0.00%)p 1.00( 1.24%)d79.74( 98.76%) 138. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 2.30%)d42.53( 97.70%) 139. (0.00000) RY*(17) O 8 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 140. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 141. (0.00000) RY*(19) O 8 s( 0.31%)p99.99( 97.83%)d 6.09( 1.87%) 142. (0.00000) RY*(20) O 8 s( 0.14%)p 8.02( 1.14%)d99.99( 98.72%) 143. (0.00000) RY*(21) O 8 s( 1.27%)p52.63( 67.01%)d24.91( 31.71%) 144. (0.00000) RY*(22) O 8 s( 0.01%)p 1.00( 1.13%)d87.32( 98.86%) 145. (0.00130) RY*( 1) H 9 s( 98.21%)p 0.02( 1.79%) -0.0024 0.9910 -0.0012 -0.0457 -0.1256 0.0000 146. (0.00012) RY*( 2) H 9 s( 54.00%)p 0.85( 46.00%) 0.0055 -0.0138 0.7347 -0.6664 0.1261 0.0000 147. (0.00012) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 148. (0.00008) RY*( 4) H 9 s( 25.05%)p 2.99( 74.95%) 149. (0.00003) RY*( 5) H 9 s( 22.76%)p 3.39( 77.24%) 150. (0.00080) RY*( 1) H 10 s( 93.79%)p 0.07( 6.21%) -0.0036 0.9685 0.0017 -0.1688 -0.1168 -0.1411 151. (0.00012) RY*( 2) H 10 s( 22.63%)p 3.42( 77.37%) 0.0002 -0.0459 0.4735 -0.6999 -0.0057 0.5328 152. (0.00012) RY*( 3) H 10 s( 2.22%)p43.95( 97.78%) -0.0017 0.1228 -0.0846 -0.0283 0.9866 0.0593 153. (0.00007) RY*( 4) H 10 s( 76.29%)p 0.31( 23.71%) 154. (0.00003) RY*( 5) H 10 s( 5.08%)p18.67( 94.92%) 155. (0.00080) RY*( 1) H 11 s( 93.79%)p 0.07( 6.21%) -0.0036 0.9685 0.0017 -0.1688 -0.1168 0.1411 156. (0.00012) RY*( 2) H 11 s( 22.63%)p 3.42( 77.37%) 0.0002 -0.0459 0.4735 -0.6999 -0.0057 -0.5328 157. (0.00012) RY*( 3) H 11 s( 2.22%)p43.95( 97.78%) -0.0017 0.1228 -0.0846 -0.0283 0.9866 -0.0593 158. (0.00007) RY*( 4) H 11 s( 76.29%)p 0.31( 23.71%) 159. (0.00003) RY*( 5) H 11 s( 5.08%)p18.67( 94.92%) 160. (0.05468) BD*( 1) C 1 - C 2 ( 48.88%) 0.6991* C 1 s( 28.40%)p 2.52( 71.46%)d 0.00( 0.14%) -0.0002 -0.5328 0.0060 0.0080 -0.0003 0.6548 -0.0092 -0.0079 -0.0004 0.5343 0.0001 -0.0114 -0.0021 -0.0000 -0.0000 -0.0000 0.0000 -0.0334 0.0029 -0.0000 0.0000 0.0000 -0.0000 -0.0045 -0.0001 0.0163 0.0006 ( 51.12%) -0.7150* C 2 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) 0.0000 -0.5864 -0.0167 0.0018 -0.0003 -0.6010 -0.0145 0.0133 0.0026 -0.5419 0.0084 0.0004 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0178 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0038 0.0002 0.0048 -0.0016 161. (0.00409) BD*( 1) C 1 - H 9 ( 38.74%) 0.6224* C 1 s( 24.88%)p 3.02( 75.05%)d 0.00( 0.07%) 0.0000 -0.4988 -0.0034 -0.0030 -0.0003 0.2670 0.0131 -0.0020 -0.0002 -0.8240 -0.0016 -0.0065 -0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0141 0.0052 0.0000 0.0000 -0.0000 0.0000 0.0162 0.0039 0.0153 0.0016 ( 61.26%) -0.7827* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0004 -0.0060 0.0143 -0.0000 162. (0.00559) BD*( 1) C 1 - H 10 ( 39.37%) 0.6274* C 1 s( 23.34%)p 3.28( 76.55%)d 0.00( 0.11%) 0.0001 -0.4831 -0.0022 -0.0018 0.0002 -0.4990 0.0064 -0.0032 0.0006 0.1306 0.0136 -0.0019 0.0004 -0.7066 -0.0021 -0.0010 -0.0013 0.0063 0.0009 -0.0217 -0.0039 0.0163 -0.0041 -0.0071 -0.0007 -0.0149 -0.0023 ( 60.63%) -0.7787* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0002 0.0086 -0.0021 0.0118 163. (0.00559) BD*( 1) C 1 - H 11 ( 39.37%) 0.6274* C 1 s( 23.34%)p 3.28( 76.55%)d 0.00( 0.11%) 0.0001 -0.4831 -0.0022 -0.0018 0.0002 -0.4990 0.0064 -0.0032 0.0006 0.1306 0.0136 -0.0019 0.0004 0.7066 0.0021 0.0010 0.0013 0.0063 0.0009 0.0217 0.0039 -0.0163 0.0041 -0.0071 -0.0007 -0.0149 -0.0023 ( 60.63%) -0.7787* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0002 0.0086 -0.0021 -0.0118 164. (0.06927) BD*( 1) C 2 - C 3 ( 51.13%) 0.7151* C 2 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.05%) 0.0002 0.5871 0.0121 0.0027 0.0007 0.1447 -0.0003 -0.0035 0.0005 -0.7960 -0.0075 0.0081 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0029 -0.0043 0.0056 ( 48.87%) -0.6991* C 3 s( 31.92%)p 2.13( 67.97%)d 0.00( 0.11%) 0.0000 0.5649 0.0086 0.0014 0.0014 -0.1744 -0.0106 0.0023 -0.0029 0.8055 -0.0064 -0.0134 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0034 -0.0194 0.0031 165. (0.01418) BD*( 1) C 2 - O 8 ( 65.56%) 0.8097* C 2 s( 31.07%)p 2.22( 68.82%)d 0.00( 0.11%) -0.0000 -0.5556 0.0438 0.0009 0.0023 0.7829 -0.0578 -0.0067 0.0012 -0.2668 0.0278 0.0021 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0036 0.0141 -0.0063 ( 34.44%) -0.5869* O 8 s( 42.77%)p 1.33( 56.75%)d 0.01( 0.48%) -0.0000 -0.6539 0.0085 0.0061 0.0001 -0.7100 0.0162 0.0002 0.0015 0.2513 -0.0042 -0.0004 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0383 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0028 0.0326 0.0020 166. (0.13261) BD*( 2) C 2 - O 8 ( 67.39%) 0.8209* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0334 0.0181 0.0176 0.0000 0.0000 -0.0348 -0.0044 0.0102 0.0002 0.0000 0.0000 0.0000 0.0000 ( 32.61%) -0.5710* O 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0168 0.0039 -0.0028 0.0000 0.0000 0.0580 0.0005 -0.0206 -0.0001 0.0000 0.0000 0.0000 0.0000 167. (0.00783) BD*( 1) C 3 - C 4 ( 48.96%) 0.6997* C 3 s( 39.10%)p 1.55( 60.79%)d 0.00( 0.11%) 0.0000 -0.6242 0.0359 0.0013 0.0002 0.5455 -0.0075 -0.0075 0.0024 0.5552 -0.0435 -0.0015 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0209 -0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0019 -0.0002 0.0238 -0.0044 ( 51.04%) -0.7144* C 4 s( 40.33%)p 1.48( 59.50%)d 0.00( 0.17%) -0.0002 -0.6339 0.0374 -0.0004 0.0001 -0.5522 0.0304 0.0070 -0.0034 -0.5375 0.0124 0.0082 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0311 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0002 0.0270 -0.0045 168. (0.01624) BD*( 2) C 3 - C 4 ( 46.17%) 0.6795* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 -0.0283 -0.0126 -0.0044 -0.0000 -0.0000 0.0136 0.0051 0.0030 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.83%) -0.7337* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0266 -0.0070 -0.0014 -0.0000 -0.0000 -0.0190 -0.0009 -0.0140 -0.0050 -0.0000 -0.0000 -0.0000 -0.0000 169. (0.01798) BD*( 1) C 3 - H 7 ( 39.98%) 0.6323* C 3 s( 28.97%)p 2.45( 70.97%)d 0.00( 0.06%) 0.0004 -0.5379 -0.0210 -0.0007 0.0012 -0.8182 -0.0094 -0.0012 0.0002 0.2001 -0.0048 0.0037 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 0.0129 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0174 -0.0069 0.0088 0.0036 ( 60.02%) -0.7747* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0002 0.0187 -0.0071 -0.0000 170. (0.00769) BD*( 1) C 4 - H 5 ( 40.49%) 0.6363* C 4 s( 29.73%)p 2.36( 70.17%)d 0.00( 0.09%) -0.0003 0.5451 0.0140 0.0014 0.0000 0.1737 0.0172 -0.0020 0.0013 -0.8193 -0.0011 -0.0034 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0174 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0192 -0.0047 -0.0147 0.0007 ( 59.51%) -0.7714* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0001 -0.0071 0.0176 -0.0000 171. (0.01230) BD*( 1) C 4 - H 6 ( 39.53%) 0.6287* C 4 s( 29.99%)p 2.33( 69.92%)d 0.00( 0.09%) -0.0002 0.5473 0.0185 -0.0019 0.0001 -0.8136 0.0041 -0.0005 0.0014 0.1923 0.0143 -0.0050 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0172 0.0051 -0.0160 0.0014 ( 60.47%) -0.7776* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0030 -0.0000 0.0177 -0.0101 -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 90.0 219.2 -- -- -- 90.0 41.4 2.2 5. BD ( 1) C 2 - C 3 90.0 283.0 90.0 280.2 2.8 -- -- -- 7. BD ( 2) C 2 - O 8 90.0 161.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 2) C 3 - C 4 90.0 224.8 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - H 6 90.0 164.9 90.0 166.1 1.2 -- -- -- 18. LP ( 1) O 8 -- -- 90.0 159.7 -- -- -- -- 19. LP ( 2) O 8 -- -- 90.0 250.1 -- -- -- -- 166. BD*( 2) C 2 - O 8 90.0 161.0 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 / 64. RY*( 1) C 3 1.57 1.76 0.047 1. BD ( 1) C 1 - C 2 /123. RY*( 1) O 8 1.27 1.41 0.038 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 2 - O 8 0.67 1.26 0.026 1. BD ( 1) C 1 - C 2 /167. BD*( 1) C 3 - C 4 2.11 1.28 0.046 2. BD ( 1) C 1 - H 9 /164. BD*( 1) C 2 - C 3 3.58 0.93 0.052 2. BD ( 1) C 1 - H 9 /165. BD*( 1) C 2 - O 8 0.79 1.13 0.027 3. BD ( 1) C 1 - H 10 /165. BD*( 1) C 2 - O 8 2.06 1.13 0.043 3. BD ( 1) C 1 - H 10 /166. BD*( 2) C 2 - O 8 4.98 0.53 0.047 4. BD ( 1) C 1 - H 11 /165. BD*( 1) C 2 - O 8 2.06 1.13 0.043 4. BD ( 1) C 1 - H 11 /166. BD*( 2) C 2 - O 8 4.98 0.53 0.047 5. BD ( 1) C 2 - C 3 / 20. RY*( 1) C 1 1.43 1.45 0.041 5. BD ( 1) C 2 - C 3 / 86. RY*( 1) C 4 1.57 1.62 0.045 5. BD ( 1) C 2 - C 3 / 87. RY*( 2) C 4 1.23 2.11 0.046 5. BD ( 1) C 2 - C 3 /123. RY*( 1) O 8 1.35 1.43 0.039 5. BD ( 1) C 2 - C 3 /161. BD*( 1) C 1 - H 9 1.03 1.06 0.030 5. BD ( 1) C 2 - C 3 /165. BD*( 1) C 2 - O 8 0.77 1.27 0.028 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 3 - C 4 2.14 1.29 0.047 5. BD ( 1) C 2 - C 3 /170. BD*( 1) C 4 - H 5 2.74 1.08 0.049 6. BD ( 1) C 2 - O 8 / 42. RY*( 1) C 2 1.58 2.04 0.051 6. BD ( 1) C 2 - O 8 / 64. RY*( 1) C 3 0.55 2.20 0.031 6. BD ( 1) C 2 - O 8 /160. BD*( 1) C 1 - C 2 0.76 1.46 0.030 6. BD ( 1) C 2 - O 8 /164. BD*( 1) C 2 - C 3 1.06 1.50 0.036 6. BD ( 1) C 2 - O 8 /169. BD*( 1) C 3 - H 7 0.76 1.50 0.030 7. BD ( 2) C 2 - O 8 / 67. RY*( 4) C 3 0.65 1.07 0.024 7. BD ( 2) C 2 - O 8 /162. BD*( 1) C 1 - H 10 1.60 0.76 0.031 7. BD ( 2) C 2 - O 8 /163. BD*( 1) C 1 - H 11 1.60 0.76 0.031 7. BD ( 2) C 2 - O 8 /168. BD*( 2) C 3 - C 4 4.30 0.40 0.037 8. BD ( 1) C 3 - C 4 / 42. RY*( 1) C 2 2.32 1.73 0.057 8. BD ( 1) C 3 - C 4 /160. BD*( 1) C 1 - C 2 1.69 1.15 0.040 8. BD ( 1) C 3 - C 4 /164. BD*( 1) C 2 - C 3 1.76 1.19 0.041 8. BD ( 1) C 3 - C 4 /169. BD*( 1) C 3 - H 7 1.39 1.19 0.036 8. BD ( 1) C 3 - C 4 /170. BD*( 1) C 4 - H 5 0.82 1.18 0.028 8. BD ( 1) C 3 - C 4 /171. BD*( 1) C 4 - H 6 0.78 1.19 0.027 9. BD ( 2) C 3 - C 4 /166. BD*( 2) C 2 - O 8 18.29 0.30 0.067 9. BD ( 2) C 3 - C 4 /168. BD*( 2) C 3 - C 4 0.55 0.31 0.012 10. BD ( 1) C 3 - H 7 / 43. RY*( 2) C 2 1.22 1.89 0.043 10. BD ( 1) C 3 - H 7 / 86. RY*( 1) C 4 1.33 1.49 0.040 10. BD ( 1) C 3 - H 7 / 87. RY*( 2) C 4 1.12 1.98 0.042 10. BD ( 1) C 3 - H 7 / 88. RY*( 3) C 4 0.61 1.71 0.029 10. BD ( 1) C 3 - H 7 /165. BD*( 1) C 2 - O 8 3.68 1.15 0.058 10. BD ( 1) C 3 - H 7 /167. BD*( 1) C 3 - C 4 1.20 1.16 0.033 10. BD ( 1) C 3 - H 7 /170. BD*( 1) C 4 - H 5 0.60 0.95 0.021 10. BD ( 1) C 3 - H 7 /171. BD*( 1) C 4 - H 6 4.16 0.95 0.056 11. BD ( 1) C 4 - H 5 / 64. RY*( 1) C 3 1.75 1.66 0.048 11. BD ( 1) C 4 - H 5 / 66. RY*( 3) C 3 0.70 1.68 0.031 11. BD ( 1) C 4 - H 5 /164. BD*( 1) C 2 - C 3 5.29 0.96 0.064 11. BD ( 1) C 4 - H 5 /167. BD*( 1) C 3 - C 4 0.93 1.17 0.029 11. BD ( 1) C 4 - H 5 /169. BD*( 1) C 3 - H 7 0.66 0.96 0.022 12. BD ( 1) C 4 - H 6 / 65. RY*( 2) C 3 2.64 1.68 0.060 12. BD ( 1) C 4 - H 6 /164. BD*( 1) C 2 - C 3 0.57 0.95 0.021 12. BD ( 1) C 4 - H 6 /167. BD*( 1) C 3 - C 4 0.99 1.16 0.030 12. BD ( 1) C 4 - H 6 /169. BD*( 1) C 3 - H 7 5.68 0.95 0.066 13. CR ( 1) C 1 / 43. RY*( 2) C 2 1.00 11.39 0.095 13. CR ( 1) C 1 /145. RY*( 1) H 9 0.55 10.95 0.069 14. CR ( 1) C 2 / 65. RY*( 2) C 3 0.65 11.29 0.077 14. CR ( 1) C 2 /167. BD*( 1) C 3 - C 4 0.52 10.77 0.067 15. CR ( 1) C 3 / 43. RY*( 2) C 2 1.37 11.41 0.112 15. CR ( 1) C 3 / 87. RY*( 2) C 4 1.61 11.50 0.122 15. CR ( 1) C 3 /167. BD*( 1) C 3 - C 4 0.74 10.68 0.080 16. CR ( 1) C 4 / 65. RY*( 2) C 3 2.29 11.19 0.143 16. CR ( 1) C 4 /113. RY*( 1) H 6 0.55 10.85 0.069 16. CR ( 1) C 4 /164. BD*( 1) C 2 - C 3 0.79 10.47 0.083 16. CR ( 1) C 4 /169. BD*( 1) C 3 - H 7 0.56 10.47 0.068 17. CR ( 1) O 8 / 42. RY*( 1) C 2 6.56 19.81 0.323 17. CR ( 1) O 8 /160. BD*( 1) C 1 - C 2 0.55 19.23 0.093 17. CR ( 1) O 8 /164. BD*( 1) C 2 - C 3 0.58 19.27 0.096 18. LP ( 1) O 8 / 42. RY*( 1) C 2 16.63 1.65 0.148 18. LP ( 1) O 8 / 54. RY*( 13) C 2 1.09 3.00 0.051 18. LP ( 1) O 8 /160. BD*( 1) C 1 - C 2 1.74 1.07 0.039 18. LP ( 1) O 8 /164. BD*( 1) C 2 - C 3 2.01 1.11 0.043 19. LP ( 2) O 8 / 44. RY*( 3) C 2 1.76 2.71 0.063 19. LP ( 2) O 8 /160. BD*( 1) C 1 - C 2 20.66 0.65 0.105 19. LP ( 2) O 8 /164. BD*( 1) C 2 - C 3 20.93 0.69 0.108 166. BD*( 2) C 2 - O 8 / 56. RY*( 15) C 2 0.69 1.74 0.120 166. BD*( 2) C 2 - O 8 /125. RY*( 3) O 8 0.70 0.66 0.075 166. BD*( 2) C 2 - O 8 /162. BD*( 1) C 1 - H 10 0.58 0.36 0.049 166. BD*( 2) C 2 - O 8 /163. BD*( 1) C 1 - H 11 0.58 0.36 0.049 166. BD*( 2) C 2 - O 8 /168. BD*( 2) C 3 - C 4 39.19 0.01 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6O) 1. BD ( 1) C 1 - C 2 1.99004 -0.64799 167(v),64(v),123(v),165(g) 2. BD ( 1) C 1 - H 9 1.98968 -0.51652 164(v),165(v) 3. BD ( 1) C 1 - H 10 1.97039 -0.51886 166(v),165(v) 4. BD ( 1) C 1 - H 11 1.97039 -0.51886 166(v),165(v) 5. BD ( 1) C 2 - C 3 1.98119 -0.66271 170(v),167(g),86(v),20(v) 123(v),87(v),161(v),165(g) 6. BD ( 1) C 2 - O 8 1.99595 -1.08455 42(g),164(g),160(g),169(v) 64(v) 7. BD ( 2) C 2 - O 8 1.97595 -0.38139 168(v),162(v),163(v),67(v) 8. BD ( 1) C 3 - C 4 1.98910 -0.77142 42(v),164(g),160(v),169(g) 170(g),171(g) 9. BD ( 2) C 3 - C 4 1.91156 -0.29195 166(v),168(g) 10. BD ( 1) C 3 - H 7 1.97790 -0.53461 171(v),165(v),86(v),43(v) 167(g),87(v),88(v),170(v) 11. BD ( 1) C 4 - H 5 1.98486 -0.54166 164(v),64(v),167(g),66(v) 169(v) 12. BD ( 1) C 4 - H 6 1.98292 -0.53349 169(v),65(v),167(g),164(v) 13. CR ( 1) C 1 1.99928 -10.03896 43(v),145(v) 14. CR ( 1) C 2 1.99935 -10.14273 65(v),167(v) 15. CR ( 1) C 3 1.99907 -10.04983 87(v),43(v),167(g) 16. CR ( 1) C 4 1.99920 -10.04918 65(v),164(v),169(v),113(v) 17. CR ( 1) O 8 1.99975 -18.84840 42(v),164(v),160(v) 18. LP ( 1) O 8 1.97870 -0.69057 42(v),164(v),160(v),54(v) 19. LP ( 2) O 8 1.88869 -0.26824 164(v),160(v),44(v) 20. RY*( 1) C 1 0.00250 0.78551 21. RY*( 2) C 1 0.00122 0.79873 22. RY*( 3) C 1 0.00032 0.85482 23. RY*( 4) C 1 0.00027 1.11210 24. RY*( 5) C 1 0.00018 0.66613 25. RY*( 6) C 1 0.00011 1.24241 26. RY*( 7) C 1 0.00009 2.66115 27. RY*( 8) C 1 0.00001 1.25974 28. RY*( 9) C 1 0.00002 0.62005 29. RY*( 10) C 1 0.00000 22.90051 30. RY*( 11) C 1 0.00000 0.40603 31. RY*( 12) C 1 0.00000 3.07761 32. RY*( 13) C 1 0.00000 2.85055 33. RY*( 14) C 1 0.00000 3.29613 34. RY*( 15) C 1 0.00000 0.98458 35. RY*( 16) C 1 0.00000 2.71800 36. RY*( 17) C 1 0.00001 1.67133 37. RY*( 18) C 1 0.00000 3.05769 38. RY*( 19) C 1 0.00001 1.06418 39. RY*( 20) C 1 0.00000 3.24036 40. RY*( 21) C 1 0.00001 1.29881 41. RY*( 22) C 1 0.00000 3.27871 42. RY*( 1) C 2 0.01680 0.95984 43. RY*( 2) C 2 0.00528 1.35571 44. RY*( 3) C 2 0.00215 2.43839 45. RY*( 4) C 2 0.00150 1.58586 46. RY*( 5) C 2 0.00083 1.70978 47. RY*( 6) C 2 0.00057 1.77694 48. RY*( 7) C 2 0.00033 1.77909 49. RY*( 8) C 2 0.00024 1.81819 50. RY*( 9) C 2 0.00013 1.92795 51. RY*( 10) C 2 0.00007 6.83175 52. RY*( 11) C 2 0.00002 2.93303 53. RY*( 12) C 2 0.00001 3.08932 54. RY*( 13) C 2 0.00000 2.30958 55. RY*( 14) C 2 0.00000 0.42334 56. RY*( 15) C 2 0.00000 1.75312 57. RY*( 16) C 2 0.00000 2.51813 58. RY*( 17) C 2 0.00001 2.73008 59. RY*( 18) C 2 0.00000 2.96758 60. RY*( 19) C 2 0.00000 14.11797 61. RY*( 20) C 2 0.00000 3.11754 62. RY*( 21) C 2 0.00000 2.66487 63. RY*( 22) C 2 0.00000 3.71111 64. RY*( 1) C 3 0.00507 1.11591 65. RY*( 2) C 3 0.00291 1.14310 66. RY*( 3) C 3 0.00149 1.13344 67. RY*( 4) C 3 0.00091 0.69152 68. RY*( 5) C 3 0.00050 1.43427 69. RY*( 6) C 3 0.00022 1.67528 70. RY*( 7) C 3 0.00013 0.98450 71. RY*( 8) C 3 0.00011 1.31702 72. RY*( 9) C 3 0.00007 2.71301 73. RY*( 10) C 3 0.00006 2.92891 74. RY*( 11) C 3 0.00004 1.56516 75. RY*( 12) C 3 0.00000 2.62744 76. RY*( 13) C 3 0.00000 22.03875 77. RY*( 14) C 3 0.00000 2.85846 78. RY*( 15) C 3 0.00000 0.96207 79. RY*( 16) C 3 0.00000 3.10240 80. RY*( 17) C 3 0.00000 0.75239 81. RY*( 18) C 3 0.00000 2.55776 82. RY*( 19) C 3 0.00000 1.56519 83. RY*( 20) C 3 0.00000 1.58593 84. RY*( 21) C 3 0.00001 2.85055 85. RY*( 22) C 3 0.00000 3.24566 86. RY*( 1) C 4 0.00529 0.95751 87. RY*( 2) C 4 0.00166 1.44698 88. RY*( 3) C 4 0.00041 1.17616 89. RY*( 4) C 4 0.00015 1.49158 90. RY*( 5) C 4 0.00016 0.64765 91. RY*( 6) C 4 0.00005 0.67839 92. RY*( 7) C 4 0.00005 1.05595 93. RY*( 8) C 4 0.00004 1.28352 94. RY*( 9) C 4 0.00000 2.99044 95. RY*( 10) C 4 0.00000 1.43293 96. RY*( 11) C 4 0.00000 0.47619 97. RY*( 12) C 4 0.00000 2.67052 98. RY*( 13) C 4 0.00000 1.59698 99. RY*( 14) C 4 0.00000 3.05613 100. RY*( 15) C 4 0.00000 1.28081 101. RY*( 16) C 4 0.00000 2.76603 102. RY*( 17) C 4 0.00000 2.88346 103. RY*( 18) C 4 0.00000 3.11163 104. RY*( 19) C 4 0.00001 2.18383 105. RY*( 20) C 4 0.00000 22.62936 106. RY*( 21) C 4 0.00001 0.34542 107. RY*( 22) C 4 0.00000 3.13818 108. RY*( 1) H 5 0.00089 0.72433 109. RY*( 2) H 5 0.00018 1.79887 110. RY*( 3) H 5 0.00015 2.18529 111. RY*( 4) H 5 0.00006 2.29747 112. RY*( 5) H 5 0.00002 2.66365 113. RY*( 1) H 6 0.00174 0.80064 114. RY*( 2) H 6 0.00020 1.80877 115. RY*( 3) H 6 0.00015 2.19578 116. RY*( 4) H 6 0.00013 2.29434 117. RY*( 5) H 6 0.00003 2.59106 118. RY*( 1) H 7 0.00082 0.93540 119. RY*( 2) H 7 0.00021 1.84350 120. RY*( 3) H 7 0.00016 2.25844 121. RY*( 4) H 7 0.00007 2.35968 122. RY*( 5) H 7 0.00004 2.54587 123. RY*( 1) O 8 0.00490 0.76292 124. RY*( 2) O 8 0.00082 1.60149 125. RY*( 3) O 8 0.00074 0.67132 126. RY*( 4) O 8 0.00033 0.80485 127. RY*( 5) O 8 0.00012 2.17256 128. RY*( 6) O 8 0.00009 1.72237 129. RY*( 7) O 8 0.00008 1.60061 130. RY*( 8) O 8 0.00005 1.55862 131. RY*( 9) O 8 0.00002 2.11586 132. RY*( 10) O 8 0.00003 2.80537 133. RY*( 11) O 8 0.00000 1.04623 134. RY*( 12) O 8 0.00000 4.95633 135. RY*( 13) O 8 0.00000 1.26772 136. RY*( 14) O 8 0.00000 6.46968 137. RY*( 15) O 8 0.00000 1.59027 138. RY*( 16) O 8 0.00000 6.71330 139. RY*( 17) O 8 0.00000 49.52647 140. RY*( 18) O 8 0.00000 6.60129 141. RY*( 19) O 8 0.00000 5.01983 142. RY*( 20) O 8 0.00000 6.76333 143. RY*( 21) O 8 0.00000 3.58090 144. RY*( 22) O 8 0.00000 6.73132 145. RY*( 1) H 9 0.00130 0.91187 146. RY*( 2) H 9 0.00012 2.10098 147. RY*( 3) H 9 0.00012 1.89222 148. RY*( 4) H 9 0.00008 2.25331 149. RY*( 5) H 9 0.00003 2.32972 150. RY*( 1) H 10 0.00080 0.73928 151. RY*( 2) H 10 0.00012 1.94678 152. RY*( 3) H 10 0.00012 1.93612 153. RY*( 4) H 10 0.00007 2.23518 154. RY*( 5) H 10 0.00003 2.58229 155. RY*( 1) H 11 0.00080 0.73928 156. RY*( 2) H 11 0.00012 1.94678 157. RY*( 3) H 11 0.00012 1.93612 158. RY*( 4) H 11 0.00007 2.23518 159. RY*( 5) H 11 0.00003 2.58229 160. BD*( 1) C 1 - C 2 0.05468 0.37927 161. BD*( 1) C 1 - H 9 0.00409 0.39698 162. BD*( 1) C 1 - H 10 0.00559 0.37425 163. BD*( 1) C 1 - H 11 0.00559 0.37425 164. BD*( 1) C 2 - C 3 0.06927 0.41684 165. BD*( 1) C 2 - O 8 0.01418 0.61121 166. BD*( 2) C 2 - O 8 0.13261 0.01052 168(v),125(g),56(g),162(v) 163(v) 167. BD*( 1) C 3 - C 4 0.00783 0.62868 168. BD*( 2) C 3 - C 4 0.01624 0.02274 169. BD*( 1) C 3 - H 7 0.01798 0.41877 170. BD*( 1) C 4 - H 5 0.00769 0.41286 171. BD*( 1) C 4 - H 6 0.01230 0.42015 ------------------------------- Total Lewis 37.58397 ( 98.9052%) Valence non-Lewis 0.34805 ( 0.9159%) Rydberg non-Lewis 0.06798 ( 0.1789%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H6O1\BESSELMAN\22-Mar-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C4H6O but-3-en-2-one Cs\\0,1\C\C,1,1.512560151\C,2,1.49526126 3,1,116.2134438\C,3,1.329895221,2,121.8490138,1,180.,0\H,4,1.082989919 ,3,121.7555469,2,180.,0\H,4,1.084077551,3,120.108661,2,0.,0\H,3,1.0856 40344,2,117.3751548,1,0.,0\O,2,1.21425433,1,121.8338874,3,180.,0\H,1,1 .087929882,2,110.1464667,3,180.,0\H,1,1.094401192,2,110.1040708,3,-58. 77706006,0\H,1,1.094401192,2,110.1040708,3,58.77706006,0\\Version=ES64 L-G16RevC.01\State=1-A'\HF=-231.3128411\RMSD=7.639e-09\Dipole=1.057729 2,0.,-0.4240421\Quadrupole=-1.910528,-0.8471313,2.7576593,0.,1.7088555 ,0.\PG=CS [SG(C4H4O1),X(H2)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 32.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 22 08:09:00 2024.