Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/523/Gau-640046.inp" -scrdir="/scratch/webmo-77271/523/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 640047. 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-Jul-2025 ****************************************** ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read) ----------------------------------------------------- 1/38=1,163=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------- C3H4O cyclopropanone -------------------- Symbolic Z-matrix: Charge = 0 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 Variables: B1 1.46743 B2 1.46743 B3 1.08467 B4 1.08467 B5 1.19593 B6 1.08467 B7 1.08467 A1 64.93581 A2 118.80974 A3 118.80974 A4 147.53209 A5 118.80974 A6 118.80974 D1 105.99913 D2 -105.99913 D3 180. D4 105.99913 D5 -105.99913 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 1.467430 3 6 0 1.329247 0.000000 0.845778 4 1 0 1.913704 0.913600 0.861631 5 1 0 1.913704 -0.913600 0.861631 6 8 0 -0.642005 0.000000 2.476422 7 1 0 -0.261956 -0.913600 -0.522705 8 1 0 -0.261956 0.913600 -0.522705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467430 0.000000 3 C 1.575512 1.467430 0.000000 4 H 2.288959 2.205430 1.084669 0.000000 5 H 2.288959 2.205430 1.084669 1.827200 0.000000 6 O 2.558288 1.195925 2.558288 3.158143 3.158143 7 H 1.084669 2.205430 2.288959 3.160465 2.578736 8 H 1.084669 2.205430 2.288959 2.578736 3.160465 6 7 8 6 O 0.000000 7 H 3.158143 0.000000 8 H 3.158143 1.827200 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.787756 -0.856624 2 6 0 -0.000000 0.000000 0.381435 3 6 0 -0.000000 -0.787756 -0.856624 4 1 0 0.913600 -1.289368 -1.157001 5 1 0 -0.913600 -1.289368 -1.157001 6 8 0 -0.000000 0.000000 1.577360 7 1 0 -0.913600 1.289368 -1.157001 8 1 0 0.913600 1.289368 -1.157001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2474524 7.4826760 5.8922287 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 **** There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548820222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390215 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93739 0.93871 Alpha virt. eigenvalues -- 0.95646 0.96367 1.09355 1.09430 1.09964 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75607 1.75942 1.85873 Alpha virt. eigenvalues -- 1.90826 2.03572 2.15109 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28296 2.30831 2.33164 2.35877 2.37659 Alpha virt. eigenvalues -- 2.54511 2.55464 2.57440 2.74054 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84482 2.90217 2.93473 3.04238 Alpha virt. eigenvalues -- 3.08726 3.11524 3.15235 3.15920 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42097 3.42702 3.46927 Alpha virt. eigenvalues -- 3.57290 3.60963 3.67558 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09522 4.22352 4.39633 4.80376 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95708 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88154 23.97727 Alpha virt. eigenvalues -- 24.17236 49.99050 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06862 1 1 C 1S 0.00001 0.00118 0.39808 0.39806 -0.00925 2 2S -0.00006 0.00089 0.32731 0.32754 -0.01420 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00005 -0.00043 -0.00073 -0.00028 -0.00638 5 2PZ -0.00004 0.00044 0.00020 -0.00009 0.00854 6 3S 0.00055 0.00095 0.01649 0.01399 0.03489 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00041 0.00140 -0.00013 0.00056 -0.00691 9 3PZ 0.00056 -0.00157 0.00011 0.00114 0.01136 10 4S 0.00775 0.00249 0.00401 -0.00705 -0.00327 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00234 0.00119 0.00239 0.00244 0.00914 13 4PZ 0.00219 -0.00058 -0.00027 -0.00006 -0.00086 14 5S -0.00732 -0.00257 -0.00664 -0.01200 0.01996 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00120 -0.00034 -0.00054 0.00182 -0.00503 17 5PZ -0.00163 -0.00067 -0.00078 -0.00064 0.00272 18 6D 0 0.00010 -0.00010 -0.00036 -0.00012 0.00043 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00004 0.00020 -0.00066 -0.00043 -0.00147 21 6D+2 -0.00001 -0.00016 -0.00027 0.00012 -0.00091 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00054 -0.00119 -0.00142 -0.00038 0.00417 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00069 0.00121 -0.00038 -0.00068 0.00204 26 7D+2 -0.00007 0.00215 0.00355 0.00094 0.00303 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.56298 -0.00169 0.00000 -0.06742 29 2S -0.00002 0.46299 -0.00159 0.00000 -0.10220 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00044 0.00000 32 2PZ 0.00022 -0.00019 -0.00045 0.00000 0.08932 33 3S 0.00228 0.02202 0.00501 0.00000 0.26202 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.00082 0.00000 36 3PZ 0.00033 0.00425 -0.00064 0.00000 0.09627 37 4S -0.00124 0.01535 -0.01285 0.00000 0.05589 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00040 0.00000 40 4PZ 0.01767 0.01536 0.00811 0.00000 -0.04526 41 5S 0.01489 0.00549 0.01261 0.00000 -0.03497 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00118 0.00000 44 5PZ -0.00380 0.00125 -0.00297 0.00000 0.01765 45 6D 0 -0.00017 0.00175 0.00056 0.00000 0.02073 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00001 0.00000 48 6D+2 -0.00004 -0.00019 -0.00001 0.00000 -0.00013 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00155 0.00605 -0.00491 0.00000 0.02139 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00486 0.00000 53 7D+2 0.00018 -0.00001 0.00080 0.00000 0.00381 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00001 0.00118 0.39808 -0.39806 -0.00925 56 2S -0.00006 0.00089 0.32731 -0.32754 -0.01420 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00005 0.00043 0.00073 -0.00028 0.00638 59 2PZ -0.00004 0.00044 0.00020 0.00009 0.00854 60 3S 0.00055 0.00095 0.01649 -0.01399 0.03489 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00041 -0.00140 0.00013 0.00056 0.00691 63 3PZ 0.00056 -0.00157 0.00011 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4PZ 0.00057 127 8 H 1S -0.00000 0.08209 128 2S -0.00000 0.08582 0.18139 129 3S -0.00000 0.01210 0.03917 0.01792 130 4PX 0.00000 0.00000 0.00000 0.00000 0.00135 131 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 131 4PY 0.00071 132 4PZ -0.00000 0.00057 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88533 3 2PX 0.23067 4 2PY 0.19965 5 2PZ 0.22944 6 3S 0.73694 7 3PX 0.49277 8 3PY 0.46136 9 3PZ 0.51304 10 4S 0.45015 11 4PX 0.26591 12 4PY 0.22929 13 4PZ 0.27931 14 5S -0.04370 15 5PX 0.01365 16 5PY 0.00584 17 5PZ 0.00472 18 6D 0 0.00341 19 6D+1 0.00095 20 6D-1 0.00303 21 6D+2 0.00333 22 6D-2 0.00283 23 7D 0 0.01199 24 7D+1 0.00535 25 7D-1 0.01183 26 7D+2 0.00735 27 7D-2 0.00409 28 2 C 1S 1.10354 29 2S 0.88477 30 2PX 0.14277 31 2PY 0.23927 32 2PZ 0.25209 33 3S 0.77287 34 3PX 0.33737 35 3PY 0.53568 36 3PZ 0.47922 37 4S 0.34615 38 4PX 0.18889 39 4PY 0.18104 40 4PZ -0.07711 41 5S 0.06423 42 5PX 0.01772 43 5PY 0.05616 44 5PZ 0.03553 45 6D 0 0.01317 46 6D+1 0.00654 47 6D-1 0.01788 48 6D+2 0.00087 49 6D-2 0.00061 50 7D 0 0.06095 51 7D+1 0.04310 52 7D-1 0.12260 53 7D+2 0.00453 54 7D-2 0.00776 55 3 C 1S 1.10314 56 2S 0.88533 57 2PX 0.23067 58 2PY 0.19965 59 2PZ 0.22944 60 3S 0.73694 61 3PX 0.49277 62 3PY 0.46136 63 3PZ 0.51304 64 4S 0.45015 65 4PX 0.26591 66 4PY 0.22929 67 4PZ 0.27931 68 5S -0.04370 69 5PX 0.01365 70 5PY 0.00584 71 5PZ 0.00472 72 6D 0 0.00341 73 6D+1 0.00095 74 6D-1 0.00303 75 6D+2 0.00333 76 6D-2 0.00283 77 7D 0 0.01199 78 7D+1 0.00535 79 7D-1 0.01183 80 7D+2 0.00735 81 7D-2 0.00409 82 4 H 1S 0.27571 83 2S 0.51546 84 3S 0.07053 85 4PX 0.01299 86 4PY 0.00798 87 4PZ 0.00719 88 5 H 1S 0.27571 89 2S 0.51546 90 3S 0.07053 91 4PX 0.01299 92 4PY 0.00798 93 4PZ 0.00719 94 6 O 1S 1.08397 95 2S 0.90897 96 2PX 0.26562 97 2PY 0.38861 98 2PZ 0.31148 99 3S 1.02392 100 3PX 0.56794 101 3PY 0.77913 102 3PZ 0.65217 103 4S 0.87628 104 4PX 0.46733 105 4PY 0.58370 106 4PZ 0.33485 107 5S 0.06545 108 5PX 0.01220 109 5PY 0.03138 110 5PZ -0.00942 111 6D 0 0.00216 112 6D+1 0.00081 113 6D-1 0.00065 114 6D+2 0.00000 115 6D-2 0.00000 116 7D 0 0.00732 117 7D+1 0.01363 118 7D-1 0.01083 119 7D+2 0.00002 120 7D-2 -0.00001 121 7 H 1S 0.27571 122 2S 0.51546 123 3S 0.07053 124 4PX 0.01299 125 4PY 0.00798 126 4PZ 0.00719 127 8 H 1S 0.27571 128 2S 0.51546 129 3S 0.07053 130 4PX 0.01299 131 4PY 0.00798 132 4PZ 0.00719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026918 0.253964 0.179612 -0.024735 -0.024735 -0.063439 2 C 0.253964 4.932394 0.253964 0.005453 0.005453 0.376050 3 C 0.179612 0.253964 5.026918 0.382057 0.382057 -0.063439 4 H -0.024735 0.005453 0.382057 0.558213 -0.030153 0.004187 5 H -0.024735 0.005453 0.382057 -0.030153 0.558213 0.004187 6 O -0.063439 0.376050 -0.063439 0.004187 0.004187 8.113069 7 H 0.382057 0.005453 -0.024735 0.002795 -0.007961 0.004187 8 H 0.382057 0.005453 -0.024735 -0.007961 0.002795 0.004187 7 8 1 C 0.382057 0.382057 2 C 0.005453 0.005453 3 C -0.024735 -0.024735 4 H 0.002795 -0.007961 5 H -0.007961 0.002795 6 O 0.004187 0.004187 7 H 0.558213 -0.030153 8 H -0.030153 0.558213 Mulliken charges: 1 1 C -0.111700 2 C 0.161817 3 C -0.111700 4 H 0.110143 5 H 0.110143 6 O -0.378989 7 H 0.110143 8 H 0.110143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108586 2 C 0.161817 3 C 0.108586 6 O -0.378989 Electronic spatial extent (au): = 241.7081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.1801 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4809 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3386 ZZZZ= -202.1139 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.2673 XXZZ= -34.0459 YYZZ= -45.1587 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088548820222D+02 E-N=-6.658922309211D+02 KE= 1.911782588819D+02 Symmetry A1 KE= 1.411650076642D+02 Symmetry A2 KE= 2.149948336773D+00 Symmetry B1 KE= 5.720561276523D+00 Symmetry B2 KE= 4.214274160442D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.140905 29.127521 2 (A1)--O -10.281773 15.954529 3 (A1)--O -10.199415 15.952607 4 (B2)--O -10.199228 15.955977 5 (A1)--O -1.068625 2.755992 6 (A1)--O -0.877233 1.578299 7 (B2)--O -0.641261 1.356835 8 (A1)--O -0.562636 1.467916 9 (B1)--O -0.512362 0.989097 10 (A1)--O -0.481767 2.382856 11 (B2)--O -0.432232 1.636026 12 (A2)--O -0.403426 1.074974 13 (B1)--O -0.386767 1.871184 14 (A1)--O -0.340651 1.362785 15 (B2)--O -0.251171 2.122533 16 (B1)--V -0.047734 1.709179 17 (A1)--V 0.001808 0.376269 18 (B2)--V 0.018948 0.367087 19 (B1)--V 0.038038 0.374765 20 (A1)--V 0.038085 0.243152 21 (A1)--V 0.066206 0.266749 22 (B2)--V 0.069961 0.396648 23 (A2)--V 0.073240 0.259111 24 (A1)--V 0.079760 0.362889 25 (B1)--V 0.089331 0.234221 26 (B2)--V 0.115115 0.537636 27 (B2)--V 0.135634 0.429170 28 (A1)--V 0.149115 0.346259 29 (B2)--V 0.167239 1.095561 30 (A1)--V 0.183971 0.596073 31 (B1)--V 0.192646 0.899955 32 (A1)--V 0.200274 1.658684 33 (A2)--V 0.220330 0.791923 34 (B2)--V 0.247563 0.840942 35 (B1)--V 0.275422 0.644287 36 (A1)--V 0.280652 0.616282 37 (B2)--V 0.283335 1.551943 38 (A1)--V 0.299743 0.942269 39 (B2)--V 0.321314 0.746244 40 (A1)--V 0.378925 1.096813 41 (B1)--V 0.411524 1.021263 42 (A1)--V 0.437691 1.289730 43 (B2)--V 0.448586 1.820251 44 (A2)--V 0.464625 0.924400 45 (B1)--V 0.525103 1.320388 46 (A1)--V 0.529042 1.617035 47 (B2)--V 0.557127 1.582732 48 (B1)--V 0.573979 1.588916 49 (A1)--V 0.590222 1.267382 50 (B2)--V 0.616492 1.512657 51 (A2)--V 0.616891 1.877480 52 (A1)--V 0.647195 1.921719 53 (B2)--V 0.654854 1.565620 54 (B1)--V 0.741044 1.420990 55 (A1)--V 0.762256 2.820324 56 (A1)--V 0.765308 1.877764 57 (A2)--V 0.889011 1.457108 58 (A1)--V 0.925490 2.034093 59 (B2)--V 0.937386 2.109169 60 (A2)--V 0.938710 1.497628 61 (B1)--V 0.956463 1.779855 62 (A1)--V 0.963668 1.763045 63 (A1)--V 1.093547 2.164487 64 (A2)--V 1.094302 1.654128 65 (B2)--V 1.099644 1.671065 66 (B1)--V 1.108549 2.224054 67 (B2)--V 1.166040 2.396353 68 (B2)--V 1.180510 2.125566 69 (B1)--V 1.230364 2.349288 70 (A1)--V 1.233574 2.427710 71 (B2)--V 1.279093 2.197508 72 (A1)--V 1.308207 2.633400 73 (B2)--V 1.483708 3.042761 74 (A1)--V 1.511184 3.311613 75 (A2)--V 1.599239 2.394865 76 (A1)--V 1.650227 2.632796 77 (B1)--V 1.663594 2.475552 78 (B2)--V 1.756071 2.425008 79 (A1)--V 1.759419 2.636714 80 (B1)--V 1.858728 2.792301 81 (A2)--V 1.908260 3.057253 82 (A1)--V 2.035719 4.193250 83 (B1)--V 2.151094 3.589874 84 (A1)--V 2.189593 3.250182 85 (B2)--V 2.191710 3.635990 86 (A2)--V 2.282960 3.137974 87 (A1)--V 2.308311 4.114233 88 (B2)--V 2.331642 3.370864 89 (B1)--V 2.358772 3.304986 90 (A2)--V 2.376589 3.493783 91 (B1)--V 2.545112 4.617155 92 (B2)--V 2.554637 3.921286 93 (A1)--V 2.574402 4.435184 94 (B2)--V 2.740540 4.992771 95 (A1)--V 2.741914 5.385313 96 (A1)--V 2.805960 5.322333 97 (A2)--V 2.844817 4.288035 98 (B1)--V 2.902166 5.809748 99 (B2)--V 2.934733 5.629355 100 (A1)--V 3.042375 5.865109 101 (B1)--V 3.087261 5.971090 102 (B2)--V 3.115237 5.083309 103 (A2)--V 3.152351 5.925732 104 (A1)--V 3.159201 5.355631 105 (B1)--V 3.309219 5.032072 106 (B2)--V 3.390948 6.175472 107 (A2)--V 3.396020 5.152963 108 (A2)--V 3.420968 5.117166 109 (A1)--V 3.427025 5.674911 110 (B1)--V 3.469273 5.334811 111 (B2)--V 3.572895 5.987132 112 (A1)--V 3.609628 5.400070 113 (B2)--V 3.675583 5.475886 114 (A1)--V 3.723058 6.073166 115 (A1)--V 3.885196 6.925444 116 (B2)--V 4.005853 6.329341 117 (B1)--V 4.095215 6.011438 118 (A2)--V 4.223523 6.250490 119 (A1)--V 4.396334 7.182720 120 (B2)--V 4.803764 7.957639 121 (B1)--V 5.054649 11.821956 122 (B2)--V 5.215699 11.722234 123 (A1)--V 5.957084 12.463537 124 (A1)--V 6.781734 10.201334 125 (A2)--V 6.790685 10.202174 126 (B1)--V 7.105334 10.523083 127 (B2)--V 7.206113 10.610975 128 (A1)--V 7.212357 10.679051 129 (B2)--V 23.881536 60.300702 130 (A1)--V 23.977267 60.367182 131 (A1)--V 24.172358 60.544888 132 (A1)--V 49.990499 123.683341 Total kinetic energy from orbitals= 1.911782588819D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-77271/523/Gau-640047.EIn" output file "/scratch/webmo-77271/523/Gau-640047.EOu" message file "/scratch/webmo-77271/523/Gau-640047.EMs" fchk file "/scratch/webmo-77271/523/Gau-640047.EFC" mat. el file "/scratch/webmo-77271/523/Gau-640047.EUF" Writing WrtUnf unformatted file "/scratch/webmo-77271/523/Gau-640047.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 44 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 44 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 44 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 80 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 80 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 80 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 132 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 8 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 16 to matrix element file. Write BOND TYPES from file 0 offset 0 length 16 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 8 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 8 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 32 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 8 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 8 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 8 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 8 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 8 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 8 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 8 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 24 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 24 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 8778 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 8778 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 8778 length 8778 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 8778 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 17424 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 26334 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 132 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 17424 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 8778 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 8778 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 8778 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 8778 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.10 (8-Feb-2021)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H4O cyclopropanone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19921 2 C 1 s Val( 2s) 1.06268 -0.20156 3 C 1 s Ryd( 3s) 0.00109 1.37169 4 C 1 s Ryd( 4s) 0.00083 3.93126 5 C 1 s Ryd( 5s) 0.00000 20.25991 6 C 1 px Val( 2p) 1.22717 -0.11438 7 C 1 px Ryd( 3p) 0.00087 0.67087 8 C 1 px Ryd( 4p) 0.00006 0.70229 9 C 1 px Ryd( 5p) 0.00002 2.67984 10 C 1 py Val( 2p) 1.01817 -0.10234 11 C 1 py Ryd( 3p) 0.00237 0.59161 12 C 1 py Ryd( 4p) 0.00024 1.29805 13 C 1 py Ryd( 5p) 0.00006 2.81580 14 C 1 pz Val( 2p) 1.18137 -0.11904 15 C 1 pz Ryd( 3p) 0.00106 0.49641 16 C 1 pz Ryd( 4p) 0.00027 1.72740 17 C 1 pz Ryd( 5p) 0.00001 2.80404 18 C 1 dxy Ryd( 3d) 0.00031 1.50438 19 C 1 dxy Ryd( 4d) 0.00018 3.36443 20 C 1 dxz Ryd( 3d) 0.00012 1.37483 21 C 1 dxz Ryd( 4d) 0.00006 3.08826 22 C 1 dyz Ryd( 3d) 0.00158 1.71572 23 C 1 dyz Ryd( 4d) 0.00014 3.23306 24 C 1 dx2y2 Ryd( 3d) 0.00247 1.72856 25 C 1 dx2y2 Ryd( 4d) 0.00004 3.48419 26 C 1 dz2 Ryd( 3d) 0.00168 1.68791 27 C 1 dz2 Ryd( 4d) 0.00006 3.34788 28 C 2 s Cor( 1s) 1.99998 -10.28166 29 C 2 s Val( 2s) 0.78035 -0.10605 30 C 2 s Ryd( 3s) 0.01238 1.22638 31 C 2 s Ryd( 4s) 0.00018 4.60955 32 C 2 s Ryd( 5s) 0.00001 6.48310 33 C 2 px Val( 2p) 0.70312 -0.12449 34 C 2 px Ryd( 3p) 0.00178 0.73615 35 C 2 px Ryd( 4p) 0.00024 0.73742 36 C 2 px Ryd( 5p) 0.00002 1.98100 37 C 2 py Val( 2p) 1.04905 -0.08289 38 C 2 py Ryd( 3p) 0.00069 0.98779 39 C 2 py Ryd( 4p) 0.00012 1.58307 40 C 2 py Ryd( 5p) 0.00013 1.88665 41 C 2 pz Val( 2p) 0.83996 0.04133 42 C 2 pz Ryd( 3p) 0.01585 1.37420 43 C 2 pz Ryd( 4p) 0.00023 3.61668 44 C 2 pz Ryd( 5p) 0.00002 3.54095 45 C 2 dxy Ryd( 4d) 0.00010 2.66759 46 C 2 dxy Ryd( 3d) 0.00000 1.82836 47 C 2 dxz Ryd( 4d) 0.00101 2.69830 48 C 2 dxz Ryd( 3d) 0.00003 2.27306 49 C 2 dyz Ryd( 4d) 0.00252 2.89677 50 C 2 dyz Ryd( 3d) 0.00008 2.87723 51 C 2 dx2y2 Ryd( 4d) 0.00020 2.65707 52 C 2 dx2y2 Ryd( 3d) 0.00004 1.85449 53 C 2 dz2 Ryd( 4d) 0.00182 3.12846 54 C 2 dz2 Ryd( 3d) 0.00043 3.25721 55 C 3 s Cor( 1s) 1.99999 -10.19921 56 C 3 s Val( 2s) 1.06268 -0.20156 57 C 3 s Ryd( 3s) 0.00109 1.37169 58 C 3 s Ryd( 4s) 0.00083 3.93126 59 C 3 s Ryd( 5s) 0.00000 20.25991 60 C 3 px Val( 2p) 1.22717 -0.11438 61 C 3 px Ryd( 3p) 0.00087 0.67087 62 C 3 px Ryd( 4p) 0.00006 0.70229 63 C 3 px Ryd( 5p) 0.00002 2.67984 64 C 3 py Val( 2p) 1.01817 -0.10234 65 C 3 py Ryd( 3p) 0.00237 0.59161 66 C 3 py Ryd( 4p) 0.00024 1.29805 67 C 3 py Ryd( 5p) 0.00006 2.81580 68 C 3 pz Val( 2p) 1.18137 -0.11904 69 C 3 pz Ryd( 3p) 0.00106 0.49641 70 C 3 pz Ryd( 4p) 0.00027 1.72740 71 C 3 pz Ryd( 5p) 0.00001 2.80404 72 C 3 dxy Ryd( 3d) 0.00031 1.50438 73 C 3 dxy Ryd( 4d) 0.00018 3.36443 74 C 3 dxz Ryd( 3d) 0.00012 1.37483 75 C 3 dxz Ryd( 4d) 0.00006 3.08826 76 C 3 dyz Ryd( 3d) 0.00158 1.71572 77 C 3 dyz Ryd( 4d) 0.00014 3.23306 78 C 3 dx2y2 Ryd( 3d) 0.00247 1.72856 79 C 3 dx2y2 Ryd( 4d) 0.00004 3.48419 80 C 3 dz2 Ryd( 3d) 0.00168 1.68791 81 C 3 dz2 Ryd( 4d) 0.00006 3.34788 82 H 4 s Val( 1s) 0.76800 0.03247 83 H 4 s Ryd( 2s) 0.00113 0.40561 84 H 4 s Ryd( 3s) 0.00009 2.37615 85 H 4 px Ryd( 2p) 0.00041 2.31501 86 H 4 py Ryd( 2p) 0.00015 2.14745 87 H 4 pz Ryd( 2p) 0.00015 1.94689 88 H 5 s Val( 1s) 0.76800 0.03247 89 H 5 s Ryd( 2s) 0.00113 0.40561 90 H 5 s Ryd( 3s) 0.00009 2.37615 91 H 5 px Ryd( 2p) 0.00041 2.31501 92 H 5 py Ryd( 2p) 0.00015 2.14745 93 H 5 pz Ryd( 2p) 0.00015 1.94689 94 O 6 s Cor( 1s) 1.99999 -19.14011 95 O 6 s Val( 2s) 1.69650 -0.67726 96 O 6 s Ryd( 4s) 0.00137 2.18409 97 O 6 s Ryd( 3s) 0.00011 1.41097 98 O 6 s Ryd( 5s) 0.00000 48.99239 99 O 6 px Val( 2p) 1.35299 -0.26512 100 O 6 px Ryd( 3p) 0.00037 0.57152 101 O 6 px Ryd( 4p) 0.00000 0.88288 102 O 6 px Ryd( 5p) 0.00001 4.99399 103 O 6 py Val( 2p) 1.84732 -0.27824 104 O 6 py Ryd( 3p) 0.00456 0.63156 105 O 6 py Ryd( 4p) 0.00002 0.94437 106 O 6 py Ryd( 5p) 0.00000 5.15166 107 O 6 pz Val( 2p) 1.58241 -0.29598 108 O 6 pz Ryd( 3p) 0.00052 0.82747 109 O 6 pz Ryd( 4p) 0.00030 1.03744 110 O 6 pz Ryd( 5p) 0.00003 5.64504 111 O 6 dxy Ryd( 3d) 0.00001 1.60259 112 O 6 dxy Ryd( 4d) 0.00000 6.73226 113 O 6 dxz Ryd( 3d) 0.00479 1.84585 114 O 6 dxz Ryd( 4d) 0.00001 7.04469 115 O 6 dyz Ryd( 3d) 0.00492 1.93522 116 O 6 dyz Ryd( 4d) 0.00006 7.12242 117 O 6 dx2y2 Ryd( 3d) 0.00004 1.59845 118 O 6 dx2y2 Ryd( 4d) 0.00000 6.72179 119 O 6 dz2 Ryd( 3d) 0.00780 2.34164 120 O 6 dz2 Ryd( 4d) 0.00001 7.12601 121 H 7 s Val( 1s) 0.76800 0.03247 122 H 7 s Ryd( 2s) 0.00113 0.40561 123 H 7 s Ryd( 3s) 0.00009 2.37615 124 H 7 px Ryd( 2p) 0.00041 2.31501 125 H 7 py Ryd( 2p) 0.00015 2.14745 126 H 7 pz Ryd( 2p) 0.00015 1.94689 127 H 8 s Val( 1s) 0.76800 0.03247 128 H 8 s Ryd( 2s) 0.00113 0.40561 129 H 8 s Ryd( 3s) 0.00009 2.37615 130 H 8 px Ryd( 2p) 0.00041 2.31501 131 H 8 py Ryd( 2p) 0.00015 2.14745 132 H 8 pz Ryd( 2p) 0.00015 1.94689 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50289 1.99999 4.48939 0.01352 6.50289 C 2 0.58966 1.99998 3.37249 0.03787 5.41034 C 3 -0.50289 1.99999 4.48939 0.01352 6.50289 H 4 0.23007 0.00000 0.76800 0.00194 0.76993 H 5 0.23007 0.00000 0.76800 0.00194 0.76993 O 6 -0.50415 1.99999 6.47921 0.02494 8.50415 H 7 0.23007 0.00000 0.76800 0.00194 0.76993 H 8 0.23007 0.00000 0.76800 0.00194 0.76993 ==================================================================== * Total * 0.00000 7.99995 21.90247 0.09758 30.00000 Natural Population --------------------------------------------------------- Core 7.99995 ( 99.9994% of 8) Valence 21.90247 ( 99.5567% of 22) Natural Minimal Basis 29.90242 ( 99.6747% of 30) Natural Rydberg Basis 0.09758 ( 0.3253% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.43)3d( 0.01) C 2 [core]2s( 0.78)2p( 2.59)3s( 0.01)3p( 0.02)4d( 0.01) C 3 [core]2s( 1.06)2p( 3.43)3d( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) O 6 [core]2s( 1.70)2p( 4.78)3p( 0.01)3d( 0.02) H 7 1s( 0.77) H 8 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 27.90794 2.09206 4 8 0 3 2 2 2 2 1.89 28.71861 1.28139 4 9 0 2 1 2 3 2 1.85 29.59869 0.40131 4 9 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99995 ( 99.999% of 8) Valence Lewis 21.59874 ( 98.176% of 22) ================== ============================= Total Lewis 29.59869 ( 98.662% of 30) ----------------------------------------------------- Valence non-Lewis 0.34804 ( 1.160% of 30) Rydberg non-Lewis 0.05327 ( 0.178% of 30) ================== ============================= Total non-Lewis 0.40131 ( 1.338% of 30) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99998) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) O 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97872) LP ( 1) O 6 s( 58.01%)p 0.72( 41.91%)d 0.00( 0.09%) 0.0000 0.7616 0.0077 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6473 0.0016 0.0018 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0003 -0.0294 -0.0004 6. (1.85287) LP ( 2) O 6 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0184 -0.0006 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0515 0.0023 0.0000 0.0000 0.0000 0.0000 7. (1.97571) BD ( 1) C 1- C 2 ( 52.95%) 0.7277* C 1 s( 23.59%)p 3.23( 76.22%)d 0.01( 0.19%) 0.0000 0.4857 0.0032 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.1397 0.0078 -0.0045 0.0014 0.8617 -0.0031 -0.0010 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0037 -0.0135 0.0028 0.0242 0.0045 ( 47.05%) 0.6859* C 2 s( 32.03%)p 2.12( 67.91%)d 0.00( 0.06%) 0.0000 0.5649 -0.0354 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 0.0134 0.0023 -0.0017 -0.4232 0.0188 -0.0060 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0015 -0.0082 0.0016 0.0052 -0.0077 8. (1.93586) BD ( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 19.06%)p 4.23( 80.72%)d 0.01( 0.22%) 0.0000 0.4358 -0.0145 0.0221 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.8148 0.0019 -0.0034 -0.0010 -0.3783 0.0043 0.0117 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0104 -0.0391 0.0026 -0.0185 0.0018 ( 50.00%) 0.7071* C 3 s( 19.06%)p 4.23( 80.72%)d 0.01( 0.22%) 0.0000 0.4358 -0.0145 0.0221 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8148 -0.0019 0.0034 0.0010 -0.3783 0.0043 0.0117 0.0014 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0104 -0.0391 0.0026 -0.0185 0.0018 9. (1.97350) BD ( 1) C 1- H 7 ( 61.42%) 0.7837* C 1 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 0.5350 0.0033 -0.0064 0.0002 -0.7069 0.0089 -0.0045 -0.0002 0.3958 0.0141 -0.0043 -0.0013 -0.2372 -0.0084 0.0015 0.0003 -0.0103 -0.0063 0.0032 0.0049 -0.0070 0.0015 0.0168 0.0015 -0.0141 0.0003 ( 38.58%) 0.6211* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0020 -0.0006 0.0197 -0.0116 0.0063 10. (1.97350) BD ( 1) C 1- H 8 ( 61.42%) 0.7837* C 1 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 0.5350 0.0033 -0.0064 0.0002 0.7069 -0.0089 0.0045 0.0002 0.3958 0.0141 -0.0043 -0.0013 -0.2372 -0.0084 0.0015 0.0003 0.0103 0.0063 -0.0032 -0.0049 -0.0070 0.0015 0.0168 0.0015 -0.0141 0.0003 ( 38.58%) 0.6211* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0020 -0.0006 -0.0197 -0.0116 0.0063 11. (1.97571) BD ( 1) C 2- C 3 ( 47.05%) 0.6859* C 2 s( 32.03%)p 2.12( 67.91%)d 0.00( 0.06%) 0.0000 0.5649 -0.0354 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0134 -0.0023 0.0017 -0.4232 0.0188 -0.0060 0.0010 0.0000 0.0000 0.0000 0.0000 0.0204 0.0015 -0.0082 0.0016 0.0052 -0.0077 ( 52.95%) 0.7277* C 3 s( 23.59%)p 3.23( 76.22%)d 0.01( 0.19%) 0.0000 0.4857 0.0032 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.1397 -0.0078 0.0045 -0.0014 0.8617 -0.0031 -0.0010 0.0014 0.0000 0.0000 0.0000 0.0000 0.0324 -0.0037 -0.0135 0.0028 0.0242 0.0045 12. (1.99878) BD ( 1) C 2- O 6 ( 35.17%) 0.5930* C 2 s( 36.27%)p 1.75( 63.61%)d 0.00( 0.12%) 0.0000 0.5984 0.0675 -0.0076 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7955 0.0563 0.0068 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 -0.0051 0.0336 0.0069 ( 64.83%) 0.8052* O 6 s( 41.95%)p 1.37( 57.58%)d 0.01( 0.47%) 0.0000 0.6475 -0.0141 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7586 0.0174 0.0008 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.0001 0.0681 0.0021 13. (1.98710) BD ( 2) C 2- O 6 ( 32.90%) 0.5736* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0400 -0.0190 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 67.10%) 0.8191* O 6 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0148 -0.0007 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0590 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.97350) BD ( 1) C 3- H 4 ( 61.42%) 0.7837* C 3 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 0.5350 0.0033 -0.0064 0.0002 0.7069 -0.0089 0.0045 0.0002 -0.3958 -0.0141 0.0043 0.0013 -0.2372 -0.0084 0.0015 0.0003 -0.0103 -0.0063 -0.0032 -0.0049 0.0070 -0.0015 0.0168 0.0015 -0.0141 0.0003 ( 38.58%) 0.6211* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0020 -0.0006 -0.0197 0.0116 0.0063 15. (1.97350) BD ( 1) C 3- H 5 ( 61.42%) 0.7837* C 3 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 0.5350 0.0033 -0.0064 0.0002 -0.7069 0.0089 -0.0045 -0.0002 -0.3958 -0.0141 0.0043 0.0013 -0.2372 -0.0084 0.0015 0.0003 0.0103 0.0063 0.0032 0.0049 0.0070 -0.0015 0.0168 0.0015 -0.0141 0.0003 ( 38.58%) 0.6211* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0020 -0.0006 0.0197 0.0116 0.0063 ---------------- non-Lewis ---------------------------------------------------- 16. (0.08468) BD*( 1) C 1- C 2 ( 47.05%) 0.6859* C 1 s( 23.59%)p 3.23( 76.22%)d 0.01( 0.19%) 0.0000 -0.4857 -0.0032 -0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.1397 -0.0078 0.0045 -0.0014 -0.8617 0.0031 0.0010 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0324 -0.0037 0.0135 -0.0028 -0.0242 -0.0045 ( 52.95%) -0.7277* C 2 s( 32.03%)p 2.12( 67.91%)d 0.00( 0.06%) 0.0000 -0.5649 0.0354 -0.0026 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0134 -0.0023 0.0017 0.4232 -0.0188 0.0060 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0204 0.0015 0.0082 -0.0016 -0.0052 0.0077 17. (0.02079) BD*( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 19.06%)p 4.23( 80.72%)d 0.01( 0.22%) 0.0000 0.4358 -0.0145 0.0221 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.8148 0.0019 -0.0034 -0.0010 -0.3783 0.0043 0.0117 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0104 -0.0391 0.0026 -0.0185 0.0018 ( 50.00%) -0.7071* C 3 s( 19.06%)p 4.23( 80.72%)d 0.01( 0.22%) 0.0000 0.4358 -0.0145 0.0221 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8148 -0.0019 0.0034 0.0010 -0.3783 0.0043 0.0117 0.0014 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0104 -0.0391 0.0026 -0.0185 0.0018 18. (0.01148) BD*( 1) C 1- H 7 ( 38.58%) 0.6211* C 1 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 -0.5350 -0.0033 0.0064 -0.0002 0.7069 -0.0089 0.0045 0.0002 -0.3958 -0.0141 0.0043 0.0013 0.2372 0.0084 -0.0015 -0.0003 0.0103 0.0063 -0.0032 -0.0049 0.0070 -0.0015 -0.0168 -0.0015 0.0141 -0.0003 ( 61.42%) -0.7837* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0020 0.0006 -0.0197 0.0116 -0.0063 19. (0.01148) BD*( 1) C 1- H 8 ( 38.58%) 0.6211* C 1 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 -0.5350 -0.0033 0.0064 -0.0002 -0.7069 0.0089 -0.0045 -0.0002 -0.3958 -0.0141 0.0043 0.0013 0.2372 0.0084 -0.0015 -0.0003 -0.0103 -0.0063 0.0032 0.0049 0.0070 -0.0015 -0.0168 -0.0015 0.0141 -0.0003 ( 61.42%) -0.7837* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0020 0.0006 0.0197 0.0116 -0.0063 20. (0.08468) BD*( 1) C 2- C 3 ( 52.95%) 0.7277* C 2 s( 32.03%)p 2.12( 67.91%)d 0.00( 0.06%) 0.0000 0.5649 -0.0354 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0134 -0.0023 0.0017 -0.4232 0.0188 -0.0060 0.0010 0.0000 0.0000 0.0000 0.0000 0.0204 0.0015 -0.0082 0.0016 0.0052 -0.0077 ( 47.05%) -0.6859* C 3 s( 23.59%)p 3.23( 76.22%)d 0.01( 0.19%) 0.0000 0.4857 0.0032 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.1397 -0.0078 0.0045 -0.0014 0.8617 -0.0031 -0.0010 0.0014 0.0000 0.0000 0.0000 0.0000 0.0324 -0.0037 -0.0135 0.0028 0.0242 0.0045 21. (0.03685) BD*( 1) C 2- O 6 ( 64.83%) 0.8052* C 2 s( 36.27%)p 1.75( 63.61%)d 0.00( 0.12%) 0.0000 0.5984 0.0675 -0.0076 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7955 0.0563 0.0068 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 -0.0051 0.0336 0.0069 ( 35.17%) -0.5930* O 6 s( 41.95%)p 1.37( 57.58%)d 0.01( 0.47%) 0.0000 0.6475 -0.0141 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7586 0.0174 0.0008 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.0001 0.0681 0.0021 22. (0.07511) BD*( 2) C 2- O 6 ( 67.10%) 0.8191* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0400 -0.0190 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 32.90%) -0.5736* O 6 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0148 -0.0007 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0590 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.01148) BD*( 1) C 3- H 4 ( 38.58%) 0.6211* C 3 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 -0.5350 -0.0033 0.0064 -0.0002 -0.7069 0.0089 -0.0045 -0.0002 0.3958 0.0141 -0.0043 -0.0013 0.2372 0.0084 -0.0015 -0.0003 0.0103 0.0063 0.0032 0.0049 -0.0070 0.0015 -0.0168 -0.0015 0.0141 -0.0003 ( 61.42%) -0.7837* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0020 0.0006 0.0197 -0.0116 -0.0063 24. (0.01148) BD*( 1) C 3- H 5 ( 38.58%) 0.6211* C 3 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 -0.5350 -0.0033 0.0064 -0.0002 0.7069 -0.0089 0.0045 0.0002 0.3958 0.0141 -0.0043 -0.0013 0.2372 0.0084 -0.0015 -0.0003 -0.0103 -0.0063 -0.0032 -0.0049 -0.0070 0.0015 -0.0168 -0.0015 0.0141 -0.0003 ( 61.42%) -0.7837* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0020 0.0006 -0.0197 -0.0116 -0.0063 25. (0.00324) RY ( 1) C 1 s( 27.23%)p 2.31( 62.80%)d 0.37( 9.97%) 0.0000 -0.0091 0.4575 0.2509 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0193 0.7196 0.0948 0.0619 -0.0002 -0.3103 -0.0131 0.0214 0.0000 0.0000 0.0000 0.0000 0.1975 0.1050 0.1789 -0.0640 0.0965 0.0655 26. (0.00092) RY ( 2) C 1 s( 0.00%)p 1.00( 80.65%)d 0.24( 19.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.8829 -0.0991 -0.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2263 -0.3063 0.2131 0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00064) RY ( 3) C 1 s( 4.44%)p20.06( 89.11%)d 1.45( 6.45%) 0.0000 0.0025 0.1304 0.1650 -0.0132 0.0000 0.0000 0.0000 0.0000 0.0078 0.2108 0.1170 -0.1534 -0.0070 0.8668 0.2402 0.0159 0.0000 0.0000 0.0000 0.0000 -0.0892 -0.0153 0.0738 0.0115 0.2203 0.0465 28. (0.00042) RY ( 4) C 1 s( 40.28%)p 1.34( 53.97%)d 0.14( 5.75%) 0.0000 0.0048 0.1608 0.6127 0.0387 0.0000 0.0000 0.0000 0.0000 0.0125 -0.4028 0.5699 -0.1274 -0.0009 -0.1185 -0.1454 0.0330 0.0000 0.0000 0.0000 0.0000 -0.2048 0.0302 0.0571 -0.0931 -0.0384 0.0345 29. (0.00018) RY ( 5) C 1 s( 1.93%)p26.47( 51.09%)d24.34( 46.98%) 0.0000 0.0176 0.1236 -0.0527 0.0303 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0579 -0.0392 -0.2494 0.0134 0.2358 -0.6105 0.1236 0.0000 0.0000 0.0000 0.0000 0.5071 -0.1035 -0.0439 -0.0055 -0.2630 0.3618 30. (0.00010) RY ( 6) C 1 s( 0.00%)p 1.00( 12.64%)d 6.91( 87.36%) 31. (0.00002) RY ( 7) C 1 s( 8.85%)p 2.47( 21.85%)d 7.83( 69.30%) 32. (0.00000) RY ( 8) C 1 s( 9.86%)p 0.98( 9.65%)d 8.16( 80.49%) 33. (0.00000) RY ( 9) C 1 s( 4.64%)p 9.37( 43.46%)d11.18( 51.90%) 34. (0.00000) RY (10) C 1 s( 0.14%)p98.79( 13.59%)d99.99( 86.27%) 35. (0.00000) RY (11) C 1 s( 14.48%)p 4.43( 64.15%)d 1.48( 21.36%) 36. (0.00000) RY (12) C 1 s( 58.65%)p 0.55( 32.03%)d 0.16( 9.32%) 37. (0.00000) RY (13) C 1 s( 49.13%)p 0.78( 38.38%)d 0.25( 12.48%) 38. (0.00000) RY (14) C 1 s( 15.49%)p 2.28( 35.28%)d 3.18( 49.23%) 39. (0.00000) RY (15) C 1 s( 27.46%)p 1.45( 39.77%)d 1.19( 32.77%) 40. (0.00000) RY (16) C 1 s( 28.31%)p 1.84( 52.08%)d 0.69( 19.61%) 41. (0.00000) RY (17) C 1 s( 5.44%)p 4.18( 22.76%)d13.19( 71.80%) 42. (0.00000) RY (18) C 1 s( 2.56%)p22.82( 58.42%)d15.24( 39.02%) 43. (0.00000) RY (19) C 1 s( 0.29%)p99.99( 33.59%)d99.99( 66.12%) 44. (0.00000) RY (20) C 1 s( 0.39%)p32.00( 12.56%)d99.99( 87.05%) 45. (0.00000) RY (21) C 1 s( 0.38%)p14.84( 5.57%)d99.99( 94.05%) 46. (0.00000) RY (22) C 1 s( 0.13%)p99.99( 67.05%)d99.99( 32.82%) 47. (0.01973) RY ( 1) C 2 s( 41.56%)p 1.37( 56.98%)d 0.04( 1.46%) 0.0000 -0.0444 0.6431 0.0073 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 0.7487 -0.0545 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0506 0.0062 0.1094 -0.0033 48. (0.00527) RY ( 2) C 2 s( 40.08%)p 0.94( 37.56%)d 0.56( 22.36%) 0.0000 0.0223 0.6189 0.1313 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0415 -0.6090 -0.0277 -0.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1063 0.0375 0.4242 -0.1759 49. (0.00302) RY ( 3) C 2 s( 0.00%)p 1.00( 21.39%)d 3.68( 78.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0340 -0.3837 -0.1963 0.1643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8784 0.1204 0.0000 0.0000 0.0000 0.0000 50. (0.00202) RY ( 4) C 2 s( 0.00%)p 1.00( 68.10%)d 0.47( 31.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0539 0.8015 0.1545 0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5625 -0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00024) RY ( 5) C 2 s( 0.00%)p 1.00( 69.66%)d 0.44( 30.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.6535 -0.2230 -0.4688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3783 -0.4004 0.0000 0.0000 0.0000 0.0000 52. (0.00014) RY ( 6) C 2 s( 17.84%)p 0.91( 16.29%)d 3.69( 65.87%) 0.0000 0.0277 0.2989 0.1960 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.1675 0.3407 -0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1495 -0.0271 -0.5158 0.6080 53. (0.00010) RY ( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY ( 8) C 2 s( 0.02%)p99.99( 87.26%)d99.99( 12.72%) 55. (0.00000) RY ( 9) C 2 s( 7.93%)p 5.14( 40.72%)d 6.48( 51.36%) 56. (0.00000) RY (10) C 2 s( 30.04%)p 1.73( 51.85%)d 0.60( 18.11%) 57. (0.00000) RY (11) C 2 s( 43.74%)p 0.79( 34.57%)d 0.50( 21.69%) 58. (0.00000) RY (12) C 2 s( 45.49%)p 0.31( 14.11%)d 0.89( 40.40%) 59. (0.00000) RY (13) C 2 s( 0.00%)p 1.00( 40.18%)d 1.49( 59.82%) 60. (0.00000) RY (14) C 2 s( 17.35%)p 3.43( 59.58%)d 1.33( 23.07%) 61. (0.00000) RY (15) C 2 s( 7.42%)p 3.45( 25.62%)d 9.03( 66.97%) 62. (0.00000) RY (16) C 2 s( 17.88%)p 3.72( 66.59%)d 0.87( 15.52%) 63. (0.00000) RY (17) C 2 s( 12.30%)p 2.45( 30.11%)d 4.68( 57.59%) 64. (0.00000) RY (18) C 2 s( 17.98%)p 1.98( 35.64%)d 2.58( 46.38%) 65. (0.00000) RY (19) C 2 s( 0.01%)p 1.00( 5.89%)d15.98( 94.10%) 66. (0.00000) RY (20) C 2 s( 0.01%)p99.99( 91.61%)d99.99( 8.38%) 67. (0.00000) RY (21) C 2 s( 0.00%)p 1.00( 31.32%)d 2.19( 68.68%) 68. (0.00000) RY (22) C 2 s( 0.03%)p99.99( 15.67%)d99.99( 84.31%) 69. (0.00324) RY ( 1) C 3 s( 27.23%)p 2.31( 62.80%)d 0.37( 9.97%) 0.0000 -0.0091 0.4575 0.2509 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0193 -0.7196 -0.0948 -0.0619 -0.0002 -0.3103 -0.0131 0.0214 0.0000 0.0000 0.0000 0.0000 -0.1975 -0.1050 0.1789 -0.0640 0.0965 0.0655 70. (0.00092) RY ( 2) C 3 s( 0.00%)p 1.00( 80.65%)d 0.24( 19.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.8829 -0.0991 -0.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2263 0.3063 0.2131 0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00064) RY ( 3) C 3 s( 4.44%)p20.06( 89.11%)d 1.45( 6.45%) 0.0000 0.0025 0.1304 0.1650 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.2108 -0.1170 0.1534 -0.0070 0.8668 0.2402 0.0159 0.0000 0.0000 0.0000 0.0000 0.0892 0.0153 0.0738 0.0115 0.2203 0.0465 72. (0.00042) RY ( 4) C 3 s( 40.28%)p 1.34( 53.97%)d 0.14( 5.75%) 0.0000 0.0048 0.1608 0.6127 0.0387 0.0000 0.0000 0.0000 0.0000 -0.0125 0.4028 -0.5699 0.1274 -0.0009 -0.1185 -0.1454 0.0330 0.0000 0.0000 0.0000 0.0000 0.2048 -0.0302 0.0571 -0.0931 -0.0384 0.0345 73. (0.00018) RY ( 5) C 3 s( 1.93%)p26.47( 51.09%)d24.34( 46.98%) 0.0000 0.0176 0.1236 -0.0527 0.0303 0.0000 0.0000 0.0000 0.0000 0.0080 0.0579 0.0392 0.2494 0.0134 0.2358 -0.6105 0.1236 0.0000 0.0000 0.0000 0.0000 -0.5071 0.1035 -0.0439 -0.0055 -0.2630 0.3618 74. (0.00010) RY ( 6) C 3 s( 0.00%)p 1.00( 12.64%)d 6.91( 87.36%) 75. (0.00002) RY ( 7) C 3 s( 8.85%)p 2.47( 21.85%)d 7.83( 69.30%) 76. (0.00000) RY ( 8) C 3 s( 9.86%)p 0.98( 9.65%)d 8.16( 80.49%) 77. (0.00000) RY ( 9) C 3 s( 0.80%)p80.56( 64.16%)d44.00( 35.05%) 78. (0.00000) RY (10) C 3 s( 3.21%)p 3.96( 12.72%)d26.18( 84.07%) 79. (0.00000) RY (11) C 3 s( 13.84%)p 5.68( 78.60%)d 0.55( 7.56%) 80. (0.00000) RY (12) C 3 s( 59.36%)p 0.47( 28.09%)d 0.21( 12.54%) 81. (0.00000) RY (13) C 3 s( 49.13%)p 0.78( 38.38%)d 0.25( 12.48%) 82. (0.00000) RY (14) C 3 s( 15.49%)p 2.28( 35.28%)d 3.18( 49.23%) 83. (0.00000) RY (15) C 3 s( 27.46%)p 1.45( 39.77%)d 1.19( 32.77%) 84. (0.00000) RY (16) C 3 s( 12.08%)p 2.79( 33.68%)d 4.49( 54.24%) 85. (0.00000) RY (17) C 3 s( 24.20%)p 1.13( 27.32%)d 2.00( 48.48%) 86. (0.00000) RY (18) C 3 s( 0.47%)p99.99( 71.56%)d58.89( 27.96%) 87. (0.00000) RY (19) C 3 s( 0.81%)p29.85( 24.11%)d92.96( 75.08%) 88. (0.00000) RY (20) C 3 s( 0.14%)p17.47( 2.40%)d99.99( 97.47%) 89. (0.00000) RY (21) C 3 s( 0.04%)p99.99( 30.99%)d99.99( 68.97%) 90. (0.00000) RY (22) C 3 s( 0.47%)p67.16( 31.63%)d99.99( 67.90%) 91. (0.00116) RY ( 1) H 4 s( 97.33%)p 0.03( 2.67%) 0.0057 0.9866 -0.0035 0.1021 -0.1185 -0.0468 92. (0.00017) RY ( 2) H 4 s( 32.62%)p 2.07( 67.38%) -0.0085 0.0352 0.5700 -0.4801 -0.3593 0.5605 93. (0.00013) RY ( 3) H 4 s( 18.15%)p 4.51( 81.85%) -0.0089 0.0580 0.4219 -0.5139 0.2967 -0.6829 94. (0.00003) RY ( 4) H 4 s( 42.07%)p 1.38( 57.93%) 95. (0.00000) RY ( 5) H 4 s( 9.88%)p 9.12( 90.12%) 96. (0.00116) RY ( 1) H 5 s( 97.33%)p 0.03( 2.67%) 0.0057 0.9866 -0.0035 -0.1021 -0.1185 -0.0468 97. (0.00017) RY ( 2) H 5 s( 32.62%)p 2.07( 67.38%) -0.0085 0.0352 0.5700 0.4801 -0.3593 0.5605 98. (0.00013) RY ( 3) H 5 s( 18.15%)p 4.51( 81.85%) -0.0089 0.0580 0.4219 0.5139 0.2967 -0.6829 99. (0.00003) RY ( 4) H 5 s( 42.07%)p 1.38( 57.93%) 100. (0.00000) RY ( 5) H 5 s( 9.88%)p 9.12( 90.12%) 101. (0.00400) RY ( 1) O 6 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.9919 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0430 0.1089 0.0000 0.0000 0.0000 0.0000 102. (0.00139) RY ( 2) O 6 s( 72.15%)p 0.38( 27.18%)d 0.01( 0.67%) 0.0000 -0.0001 0.8472 0.0608 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.2733 -0.4425 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0503 0.0076 0.0268 -0.0584 103. (0.00016) RY ( 3) O 6 s( 72.97%)p 0.26( 19.10%)d 0.11( 7.93%) 0.0000 -0.0053 -0.3001 0.7997 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.1275 -0.3911 -0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1847 -0.0187 0.1540 -0.1453 104. (0.00014) RY ( 4) O 6 s( 0.00%)p 1.00( 90.54%)d 0.10( 9.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9459 -0.0987 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2292 0.2051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00001) RY ( 5) O 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 106. (0.00001) RY ( 6) O 6 s( 0.00%)p 1.00( 56.34%)d 0.77( 43.66%) 107. (0.00001) RY ( 7) O 6 s( 1.08%)p90.26( 97.42%)d 1.40( 1.51%) 108. (0.00000) RY ( 8) O 6 s( 7.04%)p 1.42( 10.00%)d11.79( 82.97%) 109. (0.00000) RY ( 9) O 6 s( 0.04%)p14.14( 0.59%)d99.99( 99.37%) 110. (0.00000) RY (10) O 6 s( 0.26%)p72.01( 19.05%)d99.99( 80.69%) 111. (0.00000) RY (11) O 6 s( 0.01%)p99.99( 99.70%)d22.90( 0.29%) 112. (0.00000) RY (12) O 6 s( 8.63%)p 9.63( 83.18%)d 0.95( 8.19%) 113. (0.00000) RY (13) O 6 s( 22.22%)p 2.90( 64.39%)d 0.60( 13.39%) 114. (0.00000) RY (14) O 6 s( 9.27%)p 0.40( 3.69%)d 9.39( 87.04%) 115. (0.00000) RY (15) O 6 s( 0.00%)p 1.00( 49.91%)d 1.00( 50.09%) 116. (0.00000) RY (16) O 6 s( 6.83%)p 9.83( 67.17%)d 3.80( 26.00%) 117. (0.00000) RY (17) O 6 s( 14.41%)p 0.90( 12.92%)d 5.04( 72.68%) 118. (0.00000) RY (18) O 6 s( 4.28%)p19.88( 85.08%)d 2.49( 10.64%) 119. (0.00000) RY (19) O 6 s( 80.16%)p 0.15( 12.17%)d 0.10( 7.67%) 120. (0.00000) RY (20) O 6 s( 0.38%)p 3.55( 1.36%)d99.99( 98.26%) 121. (0.00000) RY (21) O 6 s( 0.28%)p 7.19( 2.04%)d99.99( 97.68%) 122. (0.00000) RY (22) O 6 s( 0.03%)p24.92( 0.67%)d99.99( 99.31%) 123. (0.00116) RY ( 1) H 7 s( 97.33%)p 0.03( 2.67%) 0.0057 0.9866 -0.0035 -0.1021 0.1185 -0.0468 124. (0.00017) RY ( 2) H 7 s( 32.62%)p 2.07( 67.38%) -0.0085 0.0352 0.5700 0.4801 0.3593 0.5605 125. (0.00013) RY ( 3) H 7 s( 18.15%)p 4.51( 81.85%) -0.0089 0.0580 0.4219 0.5139 -0.2967 -0.6829 126. (0.00003) RY ( 4) H 7 s( 42.07%)p 1.38( 57.93%) 127. (0.00000) RY ( 5) H 7 s( 9.88%)p 9.12( 90.12%) 128. (0.00116) RY ( 1) H 8 s( 97.33%)p 0.03( 2.67%) 0.0057 0.9866 -0.0035 0.1021 0.1185 -0.0468 129. (0.00017) RY ( 2) H 8 s( 32.62%)p 2.07( 67.38%) -0.0085 0.0352 0.5700 -0.4801 0.3593 0.5605 130. (0.00013) RY ( 3) H 8 s( 18.15%)p 4.51( 81.85%) -0.0089 0.0580 0.4219 -0.5139 -0.2967 -0.6829 131. (0.00003) RY ( 4) H 8 s( 42.07%)p 1.38( 57.93%) 132. (0.00000) RY ( 5) H 8 s( 9.88%)p 9.12( 90.12%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 6 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 6 -- -- 90.8 270.0 -- -- -- -- 7. BD ( 1) C 1- C 2 32.5 270.0 12.8 270.0 19.6 124.6 90.0 23.0 8. BD ( 1) C 1- C 3 90.0 270.0 110.5 270.0 20.5 110.5 90.0 20.5 11. BD ( 1) C 2- C 3 147.5 270.0 124.6 270.0 23.0 12.8 90.0 19.6 13. BD ( 2) C 2- O 6 0.0 0.0 87.2 0.0 87.2 91.3 180.0 88.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 6 16. BD*( 1) C 1- C 2 2.36 0.93 0.042 5. LP ( 1) O 6 20. BD*( 1) C 2- C 3 2.36 0.93 0.042 5. LP ( 1) O 6 47. RY ( 1) C 2 9.08 1.49 0.104 5. LP ( 1) O 6 48. RY ( 2) C 2 2.01 3.10 0.070 5. LP ( 1) O 6 103. RY ( 3) O 6 0.65 1.85 0.031 6. LP ( 2) O 6 16. BD*( 1) C 1- C 2 25.94 0.64 0.115 6. LP ( 2) O 6 20. BD*( 1) C 2- C 3 25.94 0.64 0.115 6. LP ( 2) O 6 49. RY ( 3) C 2 2.36 2.81 0.073 6. LP ( 2) O 6 59. RY (13) C 2 0.93 2.31 0.041 7. BD ( 1) C 1- C 2 16. BD*( 1) C 1- C 2 0.74 0.90 0.023 7. BD ( 1) C 1- C 2 17. BD*( 1) C 1- C 3 3.84 0.79 0.049 7. BD ( 1) C 1- C 2 20. BD*( 1) C 2- C 3 1.51 0.90 0.033 7. BD ( 1) C 1- C 2 21. BD*( 1) C 2- O 6 1.41 1.18 0.036 7. BD ( 1) C 1- C 2 23. BD*( 1) C 3- H 4 1.66 0.93 0.035 7. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 5 1.66 0.93 0.035 7. BD ( 1) C 1- C 2 69. RY ( 1) C 3 2.33 1.52 0.053 7. BD ( 1) C 1- C 2 101. RY ( 1) O 6 1.11 1.30 0.034 7. BD ( 1) C 1- C 2 102. RY ( 2) O 6 0.75 2.12 0.036 8. BD ( 1) C 1- C 3 16. BD*( 1) C 1- C 2 8.06 0.81 0.072 8. BD ( 1) C 1- C 3 20. BD*( 1) C 2- C 3 8.06 0.81 0.072 8. BD ( 1) C 1- C 3 21. BD*( 1) C 2- O 6 23.32 1.09 0.142 8. BD ( 1) C 1- C 3 27. RY ( 3) C 1 3.25 1.53 0.063 8. BD ( 1) C 1- C 3 28. RY ( 4) C 1 1.12 2.33 0.046 8. BD ( 1) C 1- C 3 29. RY ( 5) C 1 1.09 3.00 0.051 8. BD ( 1) C 1- C 3 37. RY (13) C 1 0.84 9.16 0.078 8. BD ( 1) C 1- C 3 47. RY ( 1) C 2 3.77 1.38 0.064 8. BD ( 1) C 1- C 3 48. RY ( 2) C 2 4.56 2.98 0.104 8. BD ( 1) C 1- C 3 52. RY ( 6) C 2 2.28 3.65 0.081 8. BD ( 1) C 1- C 3 57. RY (11) C 2 1.10 1.79 0.040 8. BD ( 1) C 1- C 3 58. RY (12) C 2 3.92 7.63 0.154 8. BD ( 1) C 1- C 3 60. RY (14) C 2 1.55 4.44 0.074 8. BD ( 1) C 1- C 3 63. RY (17) C 2 2.51 4.58 0.096 8. BD ( 1) C 1- C 3 64. RY (18) C 2 1.30 2.55 0.051 8. BD ( 1) C 1- C 3 71. RY ( 3) C 3 3.25 1.53 0.063 8. BD ( 1) C 1- C 3 72. RY ( 4) C 3 1.12 2.33 0.046 8. BD ( 1) C 1- C 3 73. RY ( 5) C 3 1.09 3.00 0.051 8. BD ( 1) C 1- C 3 81. RY (13) C 3 0.84 9.16 0.078 8. BD ( 1) C 1- C 3 102. RY ( 2) O 6 0.55 2.02 0.030 8. BD ( 1) C 1- C 3 103. RY ( 3) O 6 1.11 1.73 0.039 8. BD ( 1) C 1- C 3 107. RY ( 7) O 6 0.87 3.78 0.051 9. BD ( 1) C 1- H 7 22. BD*( 2) C 2- O 6 4.65 0.52 0.044 9. BD ( 1) C 1- H 7 23. BD*( 1) C 3- H 4 0.86 0.90 0.025 10. BD ( 1) C 1- H 8 22. BD*( 2) C 2- O 6 4.65 0.52 0.044 10. BD ( 1) C 1- H 8 24. BD*( 1) C 3- H 5 0.86 0.90 0.025 11. BD ( 1) C 2- C 3 16. BD*( 1) C 1- C 2 1.51 0.90 0.033 11. BD ( 1) C 2- C 3 17. BD*( 1) C 1- C 3 3.84 0.79 0.049 11. BD ( 1) C 2- C 3 18. BD*( 1) C 1- H 7 1.66 0.93 0.035 11. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 8 1.66 0.93 0.035 11. BD ( 1) C 2- C 3 20. BD*( 1) C 2- C 3 0.74 0.90 0.023 11. BD ( 1) C 2- C 3 21. BD*( 1) C 2- O 6 1.41 1.18 0.036 11. BD ( 1) C 2- C 3 25. RY ( 1) C 1 2.33 1.52 0.053 11. BD ( 1) C 2- C 3 101. RY ( 1) O 6 1.11 1.30 0.034 11. BD ( 1) C 2- C 3 102. RY ( 2) O 6 0.75 2.12 0.036 12. BD ( 1) C 2- O 6 16. BD*( 1) C 1- C 2 0.65 1.30 0.026 12. BD ( 1) C 2- O 6 20. BD*( 1) C 2- C 3 0.65 1.30 0.026 13. BD ( 2) C 2- O 6 18. BD*( 1) C 1- H 7 1.29 0.79 0.028 13. BD ( 2) C 2- O 6 19. BD*( 1) C 1- H 8 1.29 0.79 0.028 13. BD ( 2) C 2- O 6 23. BD*( 1) C 3- H 4 1.29 0.79 0.028 13. BD ( 2) C 2- O 6 24. BD*( 1) C 3- H 5 1.29 0.79 0.028 14. BD ( 1) C 3- H 4 18. BD*( 1) C 1- H 7 0.86 0.90 0.025 14. BD ( 1) C 3- H 4 22. BD*( 2) C 2- O 6 4.65 0.52 0.044 15. BD ( 1) C 3- H 5 19. BD*( 1) C 1- H 8 0.86 0.90 0.025 15. BD ( 1) C 3- H 5 22. BD*( 2) C 2- O 6 4.65 0.52 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H4O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19921 2. CR ( 1) C 2 1.99998 -10.28166 3. CR ( 1) C 3 1.99999 -10.19921 4. CR ( 1) O 6 1.99999 -19.14011 5. LP ( 1) O 6 1.97872 -0.57346 47(v),16(v),20(v),48(v) 103(g) 6. LP ( 2) O 6 1.85287 -0.28223 16(v),20(v),49(v),59(v) 7. BD ( 1) C 1- C 2 1.97571 -0.54640 17(g),69(v),23(v),24(v) 20(g),21(g),101(v),102(v) 16(g) 8. BD ( 1) C 1- C 3 1.93586 -0.45434 21(v),16(g),20(g),48(v) 58(v),47(v),27(g),71(g) 63(v),52(v),60(v),64(v) 28(g),72(g),103(r),57(v) 29(g),73(g),107(r),37(g) 81(g),102(r) 9. BD ( 1) C 1- H 7 1.97350 -0.51027 22(v),23(v) 10. BD ( 1) C 1- H 8 1.97350 -0.51027 22(v),24(v) 11. BD ( 1) C 2- C 3 1.97571 -0.54640 17(g),25(v),18(v),19(v) 16(g),21(g),101(v),102(v) 20(g) 12. BD ( 1) C 2- O 6 1.99878 -0.95107 16(g),20(g) 13. BD ( 2) C 2- O 6 1.98710 -0.40267 18(v),19(v),23(v),24(v) 14. BD ( 1) C 3- H 4 1.97350 -0.51027 22(v),18(v) 15. BD ( 1) C 3- H 5 1.97350 -0.51027 22(v),19(v) ------ non-Lewis ---------------------------------- 16. BD*( 1) C 1- C 2 0.08468 0.35300 17. BD*( 1) C 1- C 3 0.02079 0.23867 18. BD*( 1) C 1- H 7 0.01148 0.38719 19. BD*( 1) C 1- H 8 0.01148 0.38719 20. BD*( 1) C 2- C 3 0.08468 0.35300 21. BD*( 1) C 2- O 6 0.03685 0.63425 22. BD*( 2) C 2- O 6 0.07511 0.01046 23. BD*( 1) C 3- H 4 0.01148 0.38719 24. BD*( 1) C 3- H 5 0.01148 0.38719 25. RY ( 1) C 1 0.00324 0.97427 26. RY ( 2) C 1 0.00092 1.07715 27. RY ( 3) C 1 0.00064 1.07361 28. RY ( 4) C 1 0.00042 1.87542 29. RY ( 5) C 1 0.00018 2.54807 30. RY ( 6) C 1 0.00010 1.38580 31. RY ( 7) C 1 0.00002 1.91141 32. RY ( 8) C 1 0.00000 2.64382 33. RY ( 9) C 1 0.00000 2.96273 34. RY (10) C 1 0.00000 1.43899 35. RY (11) C 1 0.00000 5.84964 36. RY (12) C 1 0.00000 6.15199 37. RY (13) C 1 0.00000 8.70720 38. RY (14) C 1 0.00000 1.71888 39. RY (15) C 1 0.00000 2.39941 40. RY (16) C 1 0.00000 4.49720 41. RY (17) C 1 0.00000 2.88887 42. RY (18) C 1 0.00000 1.81844 43. RY (19) C 1 0.00000 3.26281 44. RY (20) C 1 0.00000 2.84375 45. RY (21) C 1 0.00000 2.91731 46. RY (22) C 1 0.00000 2.91646 47. RY ( 1) C 2 0.01973 0.92150 48. RY ( 2) C 2 0.00527 2.52384 49. RY ( 3) C 2 0.00302 2.52634 50. RY ( 4) C 2 0.00202 1.23683 51. RY ( 5) C 2 0.00024 2.56633 52. RY ( 6) C 2 0.00014 3.19171 53. RY ( 7) C 2 0.00010 2.34379 54. RY ( 8) C 2 0.00000 0.73455 55. RY ( 9) C 2 0.00000 2.45915 56. RY (10) C 2 0.00000 1.39772 57. RY (11) C 2 0.00000 1.33971 58. RY (12) C 2 0.00000 7.17568 59. RY (13) C 2 0.00000 2.02340 60. RY (14) C 2 0.00000 3.98924 61. RY (15) C 2 0.00000 3.74006 62. RY (16) C 2 0.00000 1.84483 63. RY (17) C 2 0.00000 4.12275 64. RY (18) C 2 0.00000 2.09802 65. RY (19) C 2 0.00000 1.71479 66. RY (20) C 2 0.00000 2.40969 67. RY (21) C 2 0.00000 2.58033 68. RY (22) C 2 0.00000 1.92355 69. RY ( 1) C 3 0.00324 0.97427 70. RY ( 2) C 3 0.00092 1.07715 71. RY ( 3) C 3 0.00064 1.07361 72. RY ( 4) C 3 0.00042 1.87542 73. RY ( 5) C 3 0.00018 2.54807 74. RY ( 6) C 3 0.00010 1.38580 75. RY ( 7) C 3 0.00002 1.91141 76. RY ( 8) C 3 0.00000 2.64382 77. RY ( 9) C 3 0.00000 0.94193 78. RY (10) C 3 0.00000 3.67654 79. RY (11) C 3 0.00000 2.58944 80. RY (12) C 3 0.00000 7.79503 81. RY (13) C 3 0.00000 8.70730 82. RY (14) C 3 0.00000 1.71889 83. RY (15) C 3 0.00000 2.39940 84. RY (16) C 3 0.00000 2.76775 85. RY (17) C 3 0.00000 6.46541 86. RY (18) C 3 0.00000 2.15984 87. RY (19) C 3 0.00000 3.07160 88. RY (20) C 3 0.00000 2.83520 89. RY (21) C 3 0.00000 2.80791 90. RY (22) C 3 0.00000 2.43745 91. RY ( 1) H 4 0.00116 0.46533 92. RY ( 2) H 4 0.00017 2.20307 93. RY ( 3) H 4 0.00013 2.10068 94. RY ( 4) H 4 0.00003 2.18100 95. RY ( 5) H 4 0.00000 2.23952 96. RY ( 1) H 5 0.00116 0.46533 97. RY ( 2) H 5 0.00017 2.20307 98. RY ( 3) H 5 0.00013 2.10068 99. RY ( 4) H 5 0.00003 2.18100 100. RY ( 5) H 5 0.00000 2.23952 101. RY ( 1) O 6 0.00400 0.74933 102. RY ( 2) O 6 0.00139 1.56879 103. RY ( 3) O 6 0.00016 1.27514 104. RY ( 4) O 6 0.00014 0.87233 105. RY ( 5) O 6 0.00001 1.56469 106. RY ( 6) O 6 0.00001 1.41600 107. RY ( 7) O 6 0.00001 3.32447 108. RY ( 8) O 6 0.00000 2.33926 109. RY ( 9) O 6 0.00000 6.09603 110. RY (10) O 6 0.00000 2.82049 111. RY (11) O 6 0.00000 3.56427 112. RY (12) O 6 0.00000 5.52449 113. RY (13) O 6 0.00000 3.23805 114. RY (14) O 6 0.00000 4.30517 115. RY (15) O 6 0.00000 2.98288 116. RY (16) O 6 0.00000 6.08285 117. RY (17) O 6 0.00000 5.25523 118. RY (18) O 6 0.00000 4.56344 119. RY (19) O 6 0.00000 40.49414 120. RY (20) O 6 0.00000 6.54562 121. RY (21) O 6 0.00000 6.40108 122. RY (22) O 6 0.00000 6.36054 123. RY ( 1) H 7 0.00116 0.46533 124. RY ( 2) H 7 0.00017 2.20307 125. RY ( 3) H 7 0.00013 2.10068 126. RY ( 4) H 7 0.00003 2.18100 127. RY ( 5) H 7 0.00000 2.23952 128. RY ( 1) H 8 0.00116 0.46533 129. RY ( 2) H 8 0.00017 2.20307 130. RY ( 3) H 8 0.00013 2.10068 131. RY ( 4) H 8 0.00003 2.18100 132. RY ( 5) H 8 0.00000 2.23952 ------------------------------- Total Lewis 29.59869 ( 98.6623%) Valence non-Lewis 0.34804 ( 1.1601%) Rydberg non-Lewis 0.05327 ( 0.1776%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 6 2 END BOND S 1 2 S 1 3 S 1 7 S 1 8 S 2 3 D 2 6 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: unlimited Number of OMP threads: 1 OMP stack size/thread: 256M (49M estimated demand) C2v symmetry, 4 symmetry operator(s), 4 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION CULL E2 SYM dbmax dbrms ---------------------------------------------------------------------------------- 1 1/1 0.05513568 1 1 0 0 25 0 2.000 1.173 2 15/38 0.05171316 15 39 0 0 0 0 0.137 0.052 QPNRT(15/38): D(0)=0.05513568; D(w)=0.05171316; dbmax=0.137; dbrms=0.052 Timing(sec): search=0.61; Gram matrix=0.02; minimize=0.00; other=0.11 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 0 1 1 2. C 1 0 1 0 0 2 0 0 3. C 1 1 0 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 6. O 0 2 0 0 0 2 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 62.75 2 7.23 ( C 1- C 2), C 2- O 6, C 1, ( O 6) 3 7.23 ( C 2- C 3), C 2- O 6, C 3, ( O 6) 4 5.18 ( C 1- C 2), ( C 1- C 3), C 2- C 3, C 1 5 5.18 C 1- C 2, ( C 1- C 3), ( C 2- C 3), C 3 6 1.69 C 1- C 2, ( C 1- H 7), ( C 2- O 6), O 6 7 1.69 C 1- C 2, ( C 1- H 8), ( C 2- O 6), O 6 8 1.69 C 2- C 3, ( C 2- O 6), ( C 3- H 4), O 6 9 1.69 C 2- C 3, ( C 2- O 6), ( C 3- H 5), O 6 10 1.68 ( C 1- C 3), C 2- C 3, ( C 2- O 6), O 6 11 1.68 C 1- C 2, ( C 1- C 3), ( C 2- O 6), O 6 12 0.58 C 1- C 2, ( C 1- H 7), ( C 2- O 6), H 7 13 0.58 C 1- C 2, ( C 1- H 8), ( C 2- O 6), H 8 14 0.58 C 2- C 3, ( C 2- O 6), ( C 3- H 4), H 4 15 0.58 C 2- C 3, ( C 2- O 6), ( C 3- H 5), H 5 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1241 0.9898 0.8629 0.0000 0.0000 0.0000 0.9773 0.9773 c --- 0.8824 0.8595 0.0000 0.0000 0.0000 0.7541 0.7541 i --- 0.1074 0.0033 0.0000 0.0000 0.0000 0.2232 0.2232 2. C t 0.9898 0.0000 0.9898 0.0000 0.0000 2.0204 0.0000 0.0000 c 0.8824 --- 0.8824 0.0000 0.0000 1.3109 0.0000 0.0000 i 0.1074 --- 0.1074 0.0000 0.0000 0.7095 0.0000 0.0000 3. C t 0.8629 0.9898 0.1241 0.9773 0.9773 0.0000 0.0000 0.0000 c 0.8595 0.8824 --- 0.7541 0.7541 0.0000 0.0000 0.0000 i 0.0033 0.1074 --- 0.2232 0.2232 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9773 0.0058 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7541 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2232 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9773 0.0000 0.0058 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7541 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2232 0.0000 --- 0.0000 0.0000 0.0000 6. O t 0.0000 2.0204 0.0000 0.0000 0.0000 1.9564 0.0000 0.0000 c 0.0000 1.3109 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.7095 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.0000 c 0.7541 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 c 0.7541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies, Electron Counts, and Charges: Co- Electro- Electron Formal Atom Valency Valency Valency Count Charge ---- ------- ------- ------- ------- ------- 1. C 3.8073 3.2501 0.5572 7.8629 -0.0556 2. C 4.0000 3.0757 0.9243 8.0000 0.0000 3. C 3.8073 3.2501 0.5572 7.8629 -0.0556 4. H 0.9773 0.7541 0.2232 1.9662 0.0111 5. H 0.9773 0.7541 0.2232 1.9662 0.0111 6. O 2.0204 1.3109 0.7095 7.9536 0.0668 7. H 0.9773 0.7541 0.2232 1.9662 0.0111 8. H 0.9773 0.7541 0.2232 1.9662 0.0111 $NRTSTR STR ! Wgt=62.75%; rhoNL=0.40131; D(0)=0.05514 LONE 6 2 END BOND S 1 2 S 1 3 S 1 7 S 1 8 S 2 3 D 2 6 S 3 4 S 3 5 END END STR ! Wgt=7.23%; rhoNL=1.28139; D(0)=0.09852 LONE 1 1 6 1 END BOND S 1 3 S 1 7 S 1 8 S 2 3 T 2 6 S 3 4 S 3 5 END END STR ! Wgt=7.23%; rhoNL=1.28139; D(0)=0.09852 LONE 3 1 6 1 END BOND S 1 2 S 1 3 S 1 7 S 1 8 T 2 6 S 3 4 S 3 5 END END STR ! Wgt=5.18%; rhoNL=2.02465; D(0)=0.12385 LONE 1 1 6 2 END BOND S 1 7 S 1 8 D 2 3 D 2 6 S 3 4 S 3 5 END END STR ! Wgt=5.18%; rhoNL=2.02465; D(0)=0.12385 LONE 3 1 6 2 END BOND D 1 2 S 1 7 S 1 8 D 2 6 S 3 4 S 3 5 END END STR ! Wgt=1.69%; rhoNL=1.74332; D(0)=0.11492 LONE 6 3 END BOND D 1 2 S 1 3 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt=1.69%; rhoNL=1.74332; D(0)=0.11492 LONE 6 3 END BOND D 1 2 S 1 3 S 1 7 S 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt=1.69%; rhoNL=1.74332; D(0)=0.11492 LONE 6 3 END BOND S 1 2 S 1 3 S 1 7 S 1 8 D 2 3 S 2 6 S 3 5 END END STR ! Wgt=1.69%; rhoNL=1.74332; D(0)=0.11492 LONE 6 3 END BOND S 1 2 S 1 3 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 END END STR ! Wgt=1.68%; rhoNL=1.98659; D(0)=0.12268 LONE 6 3 END BOND S 1 2 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt=1.68%; rhoNL=1.98659; D(0)=0.12268 LONE 6 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END $END NBO analysis completed in 1.03 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51289446 words (391.31 MB) Maximum scratch memory used by G16NBO was 35230 words (0.27 MB) Opening RunExU unformatted file "/scratch/webmo-77271/523/Gau-640047.EUF" Read unf file /scratch/webmo-77271/523/Gau-640047.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H4O cyclopropanone NAtoms= 8 NBasis= 132 NBsUse= 132 ICharg= 0 Multip= 1 NE= 30 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 NRI=1 N= 8 Recovered energy= -191.944390215 dipole= 0.000000000000 0.000000000000 -1.199556628413 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-21\SP\RB3LYP\6-311+G(2d,p)\C3H4O1\ESSELMAN\22-Jul-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\C3H4O cy clopropanone\\0,1\C\C,1,1.46742959\C,2,1.46742959,1,64.9358144\H,3,1.0 84668567,2,118.8097422,1,105.9991344,0\H,3,1.084668567,2,118.8097422,1 ,-105.9991344,0\O,2,1.195925,1,147.5320928,3,180.,0\H,1,1.084668567,2, 118.8097422,3,105.9991344,0\H,1,1.084668567,2,118.8097422,3,-105.99913 44,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-191.9443902\RMSD=2.973e- 09\Dipole=0.6439545,0.,-1.0120567\Quadrupole=-0.1877218,2.1011509,-1.9 134291,0.,1.8449967,0.\PG=C02V [C2(C1O1),SGV(C2),X(H4)]\\@ The archive entry for this job was punched. I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 22 12:57:37 2025.