Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33238/Gau-1480776.inp" -scrdir="/scratch/webmo-1704971/33238/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480777. 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 18-Mar-2023 ****************************************** ---------------------------------------------------------------------- #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; ----------- F (doublet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 F Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry F(2) Framework group OH[O(F)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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= 27 RedAO= T EigKep= 7.64D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=939650. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -99.7607782426 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.7515 S= 0.5008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7515, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) (?B) Virtual (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (?A) (?A) Virtual (?A) (A1G) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -24.78992 -1.24016 -0.57164 -0.48366 -0.48366 Alpha virt. eigenvalues -- 0.11194 0.18033 0.18996 0.18996 1.17098 Alpha virt. eigenvalues -- 1.21602 1.21602 1.48210 1.88764 1.90296 Alpha virt. eigenvalues -- 1.90296 1.95221 1.95221 6.08013 6.15785 Alpha virt. eigenvalues -- 6.15785 8.85051 8.87522 8.87522 8.94936 Alpha virt. eigenvalues -- 8.94936 66.55131 Beta occ. eigenvalues -- -24.75811 -1.14866 -0.45182 -0.45182 Beta virt. eigenvalues -- -0.28068 0.11949 0.19276 0.19276 0.20446 Beta virt. eigenvalues -- 1.22958 1.22958 1.25555 1.52208 1.96111 Beta virt. eigenvalues -- 1.96111 1.96531 1.96531 1.97584 6.18439 Beta virt. eigenvalues -- 6.18439 6.21867 8.96911 8.96911 8.99116 Beta virt. eigenvalues -- 8.99116 9.02251 66.58299 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O O O Eigenvalues -- -24.78992 -1.24016 -0.57164 -0.48366 -0.48366 1 1 F 1S 0.54735 -0.13214 0.00000 0.00000 0.00000 2 2S 0.47217 -0.21483 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.33142 0.00000 4 2PY 0.00000 0.00000 0.33863 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33142 6 3S 0.01194 0.65857 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.47363 0.00000 8 3PY 0.00000 0.00000 0.49024 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.47363 10 4S -0.00532 0.47271 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.38726 0.00000 12 4PY 0.00000 0.00000 0.37427 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.38726 14 5S 0.00202 -0.00787 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.05918 0.00000 16 5PY 0.00000 0.00000 0.03559 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.05918 18 6D 0 -0.00030 -0.00287 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00051 -0.00497 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00007 -0.00721 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00012 -0.01249 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.11194 0.18033 0.18996 0.18996 1.17098 1 1 F 1S 0.03927 0.00000 0.00000 0.00000 0.00000 2 2S 0.06347 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.12850 0.00000 0.00000 4 2PY 0.00000 -0.12293 0.00000 0.00000 -0.26348 5 2PZ 0.00000 0.00000 0.00000 -0.12850 0.00000 6 3S -0.17040 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13147 0.00000 0.00000 8 3PY 0.00000 -0.13009 0.00000 0.00000 -0.77149 9 3PZ 0.00000 0.00000 0.00000 -0.13147 0.00000 10 4S -0.90704 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.44909 0.00000 0.00000 12 4PY 0.00000 -0.41016 0.00000 0.00000 1.65740 13 4PZ 0.00000 0.00000 0.00000 -0.44909 0.00000 14 5S 1.55825 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.23055 0.00000 0.00000 16 5PY 0.00000 1.21809 0.00000 0.00000 -0.84080 17 5PZ 0.00000 0.00000 0.00000 1.23055 0.00000 18 6D 0 0.00115 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00198 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00061 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00106 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V (T2G)--V Eigenvalues -- 1.21602 1.21602 1.48210 1.88764 1.90296 1 1 F 1S 0.00000 0.00000 0.12219 0.00015 0.00000 2 2S 0.00000 0.00000 0.23994 0.00154 0.00000 3 2PX -0.26656 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.26656 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.75453 -0.02572 0.00000 7 3PX -0.78606 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.78606 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.50209 0.06346 0.00000 11 4PX 1.64719 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.64719 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.15844 -0.02838 0.00000 15 5PX -0.82215 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.82215 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00354 0.00614 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.01153 21 6D+2 0.00000 0.00000 0.00614 0.01064 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.01230 0.49697 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.99467 26 7D+2 0.00000 0.00000 -0.02131 0.86078 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V V (T1U)--V (T1U)--V Eigenvalues -- 1.90296 1.95221 1.95221 6.08013 6.15785 1 1 F 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -1.25598 4 2PY 0.00000 0.00000 0.00000 -1.25527 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.50043 8 3PY 0.00000 0.00000 0.00000 1.50278 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.84385 12 4PY 0.00000 0.00000 0.00000 -0.84952 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.31528 16 5PY 0.00000 0.00000 0.00000 0.31801 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00812 0.00000 0.00000 19 6D+1 0.00000 0.00937 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00469 0.00000 0.00000 22 6D-2 0.01153 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.86228 0.00000 0.00000 24 7D+1 0.00000 0.99567 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.49784 0.00000 0.00000 27 7D-2 0.99467 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 6.15785 8.85051 8.87522 8.87522 8.94936 1 1 F 1S 0.00000 -0.00158 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00215 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -1.25598 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.01502 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.50043 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.01218 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.84385 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00439 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.31528 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.56239 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 1.12485 20 6D-1 0.00000 0.00000 1.12483 0.00000 0.00000 21 6D+2 0.00000 0.97409 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 1.12483 0.00000 23 7D 0 0.00000 -0.26298 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.52345 25 7D-1 0.00000 0.00000 -0.52536 0.00000 0.00000 26 7D+2 0.00000 -0.45550 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.52536 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 8.94936 66.55131 1 1 F 1S 0.00000 -2.32574 2 2S 0.00000 2.39282 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S -0.00000 -0.19669 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00000 0.19506 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S -0.00000 -0.07998 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.97415 -0.00008 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 -0.56242 -0.00014 22 6D-2 0.00000 0.00000 23 7D 0 -0.45332 0.00000 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 0.26173 0.00000 27 7D-2 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O V Eigenvalues -- -24.75811 -1.14866 -0.45182 -0.45182 -0.28068 1 1 F 1S 0.54804 -0.13015 0.00000 0.00000 0.00000 2 2S 0.47196 -0.21078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.32659 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.30250 5 2PZ 0.00000 0.00000 0.00000 0.32659 0.00000 6 3S 0.01049 0.63764 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.46536 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.43802 9 3PZ 0.00000 0.00000 0.00000 0.46536 0.00000 10 4S -0.00460 0.48740 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.39434 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.40999 13 4PZ 0.00000 0.00000 0.00000 0.39434 0.00000 14 5S 0.00174 0.00032 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.07083 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.12751 17 5PZ 0.00000 0.00000 0.00000 0.07083 0.00000 18 6D 0 0.00025 0.00187 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00044 0.00323 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00001 0.00239 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00003 0.00414 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.11949 0.19276 0.19276 0.20446 1.22958 1 1 F 1S 0.03977 0.00000 0.00000 0.00000 0.00000 2 2S 0.06377 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.13161 0.00000 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4PZ -0.00000 -0.00000 0.30548 14 5S 0.00000 0.00000 0.00000 0.00007 15 5PX 0.03555 -0.00000 0.00000 0.00000 0.00852 16 5PY 0.00000 0.00931 0.00000 0.00000 -0.00000 17 5PZ 0.00000 0.00000 0.03555 0.00000 -0.00000 18 6D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 16 17 18 19 20 16 5PY 0.00127 17 5PZ -0.00000 0.00852 18 6D 0 0.00000 0.00000 0.00001 19 6D+1 0.00000 0.00000 -0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00001 -0.00000 -0.00000 24 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00004 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00006 24 7D+1 0.00000 0.00000 0.00000 -0.00000 25 7D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00003 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 7D+2 0.00017 27 7D-2 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.07753 0.53849 0.53903 -0.00054 2 2S 0.91736 0.45885 0.45851 0.00034 3 2PX 0.45530 0.23061 0.22468 0.00593 4 2PY 0.24021 0.24021 0.00000 0.24021 5 2PZ 0.45530 0.23061 0.22468 0.00593 6 3S 1.14148 0.58155 0.55994 0.02161 7 3PX 0.86836 0.43897 0.42938 0.00959 8 3PY 0.45807 0.45807 0.00000 0.45807 9 3PZ 0.86836 0.43897 0.42938 0.00959 10 4S 0.86765 0.42552 0.44213 -0.01661 11 4PX 0.61584 0.30333 0.31251 -0.00917 12 4PY 0.28646 0.28646 0.00000 0.28646 13 4PZ 0.61584 0.30333 0.31251 -0.00917 14 5S -0.00440 -0.00473 0.00033 -0.00506 15 5PX 0.06050 0.02708 0.03343 -0.00635 16 5PY 0.01527 0.01527 0.00000 0.01527 17 5PZ 0.06050 0.02708 0.03343 -0.00635 18 6D 0 0.00002 0.00002 0.00001 0.00001 19 6D+1 -0.00000 -0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00007 0.00005 0.00002 0.00004 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00007 0.00006 0.00001 0.00005 24 7D+1 -0.00000 -0.00000 -0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00021 0.00018 0.00002 0.00016 27 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 F 9.000000 Atomic-Atomic Spin Densities. 1 1 F 1.000000 Mulliken charges and spin densities: 1 2 1 F 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 1.000000 Electronic spatial extent (au): = 10.6154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0777 YY= -4.1227 ZZ= -5.0777 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3184 YY= 0.6367 ZZ= -0.3184 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.4085 YYYY= -2.2858 ZZZZ= -3.4085 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -0.9490 XXZZ= -1.1362 YYZZ= -0.9490 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-2.386671103007D+02 KE= 9.953339602603D+01 Symmetry AG KE= 8.265086227265D+01 Symmetry B1G KE= 9.785048948876D-36 Symmetry B2G KE=-1.078145544536D-52 Symmetry B3G KE= 9.785048948876D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.681508368625D+00 Symmetry B2U KE= 3.519517016122D+00 Symmetry B3U KE= 6.681508368625D+00 Symmetry AG SP= 2.689346741199D-15 Symmetry B1G SP= 1.481757957624D-36 Symmetry B2G SP=-2.009566703385D-53 Symmetry B3G SP= 1.481757957624D-36 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 4.143000063117D-16 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 1.443537054292D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -24.789916 37.165612 2 O -1.240156 4.201419 3 O -0.571644 3.519517 4 O -0.483662 3.380830 5 O -0.483662 3.380830 6 (A1G)--V 0.111939 0.649702 7 V 0.180332 0.644551 8 V 0.189963 0.684941 9 V 0.189963 0.684941 10 V 1.170975 3.255844 11 V 1.216023 3.336242 12 V 1.216023 3.336242 13 V 1.482104 5.460770 14 V 1.887642 3.082988 15 (T2G)--V 1.902962 3.083028 16 (T2G)--V 1.902962 3.083028 17 (T2G)--V 1.952206 3.079011 18 V 1.952206 3.079011 19 (T1U)--V 6.080132 14.991834 20 (T1U)--V 6.157851 15.009733 21 (T1U)--V 6.157851 15.009733 22 (EG)--V 8.850512 13.690580 23 (T2G)--V 8.875221 13.692306 24 (T2G)--V 8.875221 13.692306 25 (T2G)--V 8.949356 13.696323 26 (EG)--V 8.949356 13.696323 27 (A1G)--V 66.551311 163.997714 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -24.758110 37.215951 2 (A1G)--O -1.148662 4.067881 3 O -0.451823 3.300679 4 O -0.451823 3.300679 5 V -0.280680 2.957491 6 (A1G)--V 0.119490 0.660838 7 V 0.192765 0.710153 8 V 0.192765 0.710153 9 V 0.204462 0.836154 10 V 1.229577 3.375581 11 V 1.229577 3.375581 12 V 1.255547 3.513068 13 (T2G)--V 1.522076 5.555752 14 (T2G)--V 1.961114 3.077316 15 (T2G)--V 1.961114 3.077316 16 (T2G)--V 1.965314 3.074022 17 (T2G)--V 1.965314 3.074022 18 (T2G)--V 1.975845 3.072655 19 (T1U)--V 6.184386 15.025333 20 (T1U)--V 6.184386 15.025333 21 (T1U)--V 6.218670 15.105033 22 (T2G)--V 8.969108 13.698017 23 (EG)--V 8.969108 13.698017 24 (T2G)--V 8.991158 13.701311 25 (T2G)--V 8.991158 13.701311 26 (EG)--V 9.022513 13.703796 27 (A1G)--V 66.582993 163.971913 Total kinetic energy from orbitals= 9.953339602603D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.02307 97.05622 34.63207 32.37447 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -3.146493 6.292985 -3.146493 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -3.1465 -1580.249 -563.872 -527.114 1.0000 0.0000 0.0000 1 F(19) Bbb -3.1465 -1580.249 -563.872 -527.114 0.0000 0.0000 1.0000 Bcc 6.2930 3160.498 1127.744 1054.229 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: F (doublet) Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 F 1 S Cor( 1S) 2.00000 2 F 1 S Val( 2S) 1.99949 3 F 1 S Ryd( 3S) 0.00014 4 F 1 S Ryd( 4S) 0.00000 5 F 1 S Ryd( 5S) 0.00000 6 F 1 px Val( 2p) 1.99970 7 F 1 px Ryd( 3p) 0.00030 8 F 1 px Ryd( 4p) 0.00000 9 F 1 px Ryd( 5p) 0.00000 10 F 1 py Val( 2p) 0.99886 11 F 1 py Ryd( 3p) 0.00114 12 F 1 py Ryd( 4p) 0.00000 13 F 1 py Ryd( 5p) 0.00000 14 F 1 pz Val( 2p) 1.99970 15 F 1 pz Ryd( 3p) 0.00030 16 F 1 pz Ryd( 4p) 0.00000 17 F 1 pz Ryd( 5p) 0.00000 18 F 1 dxy Ryd( 3d) 0.00000 19 F 1 dxy Ryd( 4d) 0.00000 20 F 1 dxz Ryd( 3d) 0.00000 21 F 1 dxz Ryd( 4d) 0.00000 22 F 1 dyz Ryd( 4d) 0.00000 23 F 1 dyz Ryd( 3d) 0.00000 24 F 1 dx2y2 Ryd( 3d) 0.00028 25 F 1 dx2y2 Ryd( 4d) 0.00000 26 F 1 dz2 Ryd( 3d) 0.00009 27 F 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99775 0.00225 9.00000 ======================================================================= * Total * 0.00000 2.00000 6.99775 0.00225 9.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 6.99775 ( 99.9679% of 7) Natural Minimal Basis 8.99775 ( 99.9750% of 9) Natural Rydberg Basis 0.00225 ( 0.0250% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 2.00)2p( 5.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.77700 2 F 1 S Val( 2S) 0.99961 -1.25177 3 F 1 S Ryd( 3S) 0.00007 0.65668 4 F 1 S Ryd( 4S) 0.00000 25.15815 5 F 1 S Ryd( 5S) 0.00000 42.33092 6 F 1 px Val( 2p) 1.00000 -0.48366 7 F 1 px Ryd( 3p) 0.00000 0.42275 8 F 1 px Ryd( 5p) 0.00000 3.71743 9 F 1 px Ryd( 4p) 0.00000 3.42366 10 F 1 py Val( 2p) 0.99886 -0.57055 11 F 1 py Ryd( 3p) 0.00114 0.39032 12 F 1 py Ryd( 5p) 0.00000 3.65098 13 F 1 py Ryd( 4p) 0.00000 3.38904 14 F 1 pz Val( 2p) 1.00000 -0.48366 15 F 1 pz Ryd( 3p) 0.00000 0.42275 16 F 1 pz Ryd( 5p) 0.00000 3.71743 17 F 1 pz Ryd( 4p) 0.00000 3.42366 18 F 1 dxy Ryd( 3d) 0.00000 2.53972 19 F 1 dxy Ryd( 4d) 0.00000 8.23846 20 F 1 dxz Ryd( 3d) 0.00000 2.59900 21 F 1 dxz Ryd( 4d) 0.00000 8.30256 22 F 1 dyz Ryd( 3d) 0.00000 2.53972 23 F 1 dyz Ryd( 4d) 0.00000 8.23846 24 F 1 dx2y2 Ryd( 3d) 0.00024 2.53964 25 F 1 dx2y2 Ryd( 4d) 0.00000 8.23808 26 F 1 dz2 Ryd( 3d) 0.00008 2.57922 27 F 1 dz2 Ryd( 4d) 0.00000 8.28107 WARNING: Population inversion found on atom F 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.50000 1.00000 3.99847 0.00153 5.00000 ======================================================================= * Total * -0.50000 1.00000 3.99847 0.00153 5.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 3.99847 ( 99.9617% of 4) Natural Minimal Basis 4.99847 ( 99.9693% of 5) Natural Rydberg Basis 0.00153 ( 0.0307% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.00)2p( 3.00) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.00000 0.00000 1 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 5.00000 (100.000% of 5) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 5) Rydberg non-Lewis 0.00000 ( 0.000% of 5) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) F 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. (1.00000) LP ( 1) F 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.9998 -0.0085 -0.0000 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 -0.0154 0.0004 -0.0089 0.0002 3. (1.00000) LP ( 2) F 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) LP ( 3) F 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0338 -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 5. (1.00000) LP ( 4) F 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) F 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s(100.00%) 9. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) F 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) F 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) F 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) F 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 25. (0.00000) RY*(20) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) F 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 27. (0.00000) RY*(22) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 3. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 5. LP ( 4) F 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F) 1. CR ( 1) F 1 1.00000 -24.77700 2. LP ( 1) F 1 1.00000 -1.25307 3. LP ( 2) F 1 1.00000 -0.48366 4. LP ( 3) F 1 1.00000 -0.57164 5. LP ( 4) F 1 1.00000 -0.48366 6. RY*( 1) F 1 0.00000 0.65682 7. RY*( 2) F 1 0.00000 25.15815 8. RY*( 3) F 1 0.00000 42.33092 9. RY*( 4) F 1 0.00000 0.42275 10. RY*( 5) F 1 0.00000 3.71743 11. RY*( 6) F 1 0.00000 3.42366 12. RY*( 7) F 1 0.00000 0.39142 13. RY*( 8) F 1 0.00000 3.65097 14. RY*( 9) F 1 0.00000 3.38904 15. RY*( 10) F 1 0.00000 0.42275 16. RY*( 11) F 1 0.00000 3.71743 17. RY*( 12) F 1 0.00000 3.42366 18. RY*( 13) F 1 0.00000 2.53972 19. RY*( 14) F 1 0.00000 8.23846 20. RY*( 15) F 1 0.00000 2.59900 21. RY*( 16) F 1 0.00000 8.30256 22. RY*( 17) F 1 0.00000 2.53972 23. RY*( 18) F 1 0.00000 8.23846 24. RY*( 19) F 1 0.00000 2.54054 25. RY*( 20) F 1 0.00000 8.23806 26. RY*( 21) F 1 0.00000 2.57951 27. RY*( 22) F 1 0.00000 8.28106 ------------------------------- Total Lewis 5.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.00000 -24.74604 2 F 1 S Val( 2S) 0.99988 -1.16035 3 F 1 S Ryd( 3S) 0.00007 0.69019 4 F 1 S Ryd( 4S) 0.00000 25.17792 5 F 1 S Ryd( 5S) 0.00000 42.35647 6 F 1 px Val( 2p) 0.99970 -0.45156 7 F 1 px Ryd( 3p) 0.00030 0.43244 8 F 1 px Ryd( 5p) 0.00000 3.74118 9 F 1 px Ryd( 4p) 0.00000 3.43284 10 F 1 py Val( 2p) 0.00000 -0.27485 11 F 1 py Ryd( 3p) 0.00000 0.45490 12 F 1 py Ryd( 5p) 0.00000 3.78099 13 F 1 py Ryd( 4p) 0.00000 3.43696 14 F 1 pz Val( 2p) 0.99970 -0.45156 15 F 1 pz Ryd( 3p) 0.00030 0.43244 16 F 1 pz Ryd( 5p) 0.00000 3.74118 17 F 1 pz Ryd( 4p) 0.00000 3.43284 18 F 1 dxy Ryd( 3d) 0.00000 2.62473 19 F 1 dxy Ryd( 4d) 0.00000 8.33174 20 F 1 dxz Ryd( 3d) 0.00000 2.61225 21 F 1 dxz Ryd( 4d) 0.00000 8.31797 22 F 1 dyz Ryd( 3d) 0.00000 2.62473 23 F 1 dyz Ryd( 4d) 0.00000 8.33174 24 F 1 dx2y2 Ryd( 3d) 0.00004 2.63481 25 F 1 dx2y2 Ryd( 4d) 0.00000 8.34621 26 F 1 dz2 Ryd( 3d) 0.00001 2.61977 27 F 1 dz2 Ryd( 4d) 0.00000 8.32738 WARNING: Population inversion found on atom F 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.50000 1.00000 2.99928 0.00072 4.00000 ======================================================================= * Total * 0.50000 1.00000 2.99928 0.00072 4.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 2.99928 ( 99.9761% of 3) Natural Minimal Basis 3.99928 ( 99.9821% of 4) Natural Rydberg Basis 0.00072 ( 0.0179% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.00)2p( 2.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.00000 0.00000 1 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 4.00000 (100.000% of 4) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 4) Rydberg non-Lewis 0.00000 ( 0.000% of 4) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) F 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. (1.00000) LP ( 1) F 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.9999 0.0085 0.0000 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 0.0062 0.0010 0.0036 0.0006 3. (1.00000) LP ( 2) F 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0172 -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 0.0000 0.0000 4. (1.00000) LP ( 3) F 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0172 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 4) F 1 s(100.00%) 6. (0.00000) RY*( 1) F 1 s(100.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) F 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) F 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) F 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 3. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3) F 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F) 1. CR ( 1) F 1 1.00000 -24.74604 2. LP ( 1) F 1 1.00000 -1.16073 3. LP ( 2) F 1 1.00000 -0.45182 4. LP ( 3) F 1 1.00000 -0.45182 5. LP*( 4) F 1 0.00000 0.69032 6. RY*( 1) F 1 0.00000 25.17792 7. RY*( 2) F 1 0.00000 42.35647 8. RY*( 3) F 1 0.00000 0.43270 9. RY*( 4) F 1 0.00000 3.74119 10. RY*( 5) F 1 0.00000 3.43284 11. RY*( 6) F 1 0.00000 -0.27485 12. RY*( 7) F 1 0.00000 0.45490 13. RY*( 8) F 1 0.00000 3.78099 14. RY*( 9) F 1 0.00000 3.43696 15. RY*( 10) F 1 0.00000 0.43270 16. RY*( 11) F 1 0.00000 3.74119 17. RY*( 12) F 1 0.00000 3.43284 18. RY*( 13) F 1 0.00000 2.62473 19. RY*( 14) F 1 0.00000 8.33174 20. RY*( 15) F 1 0.00000 2.61225 21. RY*( 16) F 1 0.00000 8.31797 22. RY*( 17) F 1 0.00000 2.62473 23. RY*( 18) F 1 0.00000 8.33174 24. RY*( 19) F 1 0.00000 2.63496 25. RY*( 20) F 1 0.00000 8.34624 26. RY*( 21) F 1 0.00000 2.61982 27. RY*( 22) F 1 0.00000 8.32739 ------------------------------- Total Lewis 4.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 4.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\F1(2)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\F (doublet)\\0,2\F\\Version=ES64L-G16RevC.01\HF=-99.7607782\S2 =0.751524\S2-1=0.\S2A=0.750001\RMSD=9.140e-09\Dipole=0.,0.,0.\Quadrupo le=-0.2366877,0.4733753,-0.2366877,0.,0.,0.\PG=OH [O(F1)]\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:05:25 2023.