Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395152/Gau-868443.inp" -scrdir="/scratch/webmo-1704971/395152/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 868444. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- BF4(-1) tetrafluoroborate ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.41014 B2 1.41014 B3 1.41014 B4 1.41014 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.410139 3 9 0 1.329492 0.000000 -0.470046 4 9 0 -0.664746 1.151373 -0.470046 5 9 0 -0.664746 -1.151373 -0.470046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.410139 0.000000 3 F 1.410139 2.302747 0.000000 4 F 1.410139 2.302747 2.302747 0.000000 5 F 1.410139 2.302747 2.302747 2.302747 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.814144 0.814144 0.814144 3 9 0 -0.814144 -0.814144 0.814144 4 9 0 0.814144 -0.814144 -0.814144 5 9 0 -0.814144 0.814144 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0165790 5.0165790 5.0165790 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 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** 5 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 210 primitive gaussians, 145 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.2319465728 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 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= 135 RedAO= T EigKep= 3.33D-04 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 3.15D-02 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: Occupied (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=57715766. 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) = -424.693655587 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43818 -24.43818 -24.43818 -24.43817 -6.65407 Alpha occ. eigenvalues -- -1.00275 -0.94892 -0.94892 -0.94892 -0.36232 Alpha occ. eigenvalues -- -0.30474 -0.30474 -0.30474 -0.21954 -0.21954 Alpha occ. eigenvalues -- -0.19938 -0.19938 -0.19938 -0.16530 -0.16530 Alpha occ. eigenvalues -- -0.16530 Alpha virt. eigenvalues -- 0.16385 0.17998 0.17998 0.17998 0.36793 Alpha virt. eigenvalues -- 0.36793 0.36793 0.40671 0.40671 0.41035 Alpha virt. eigenvalues -- 0.43206 0.43567 0.43567 0.43567 0.48890 Alpha virt. eigenvalues -- 0.48890 0.48890 0.51256 0.51256 0.51256 Alpha virt. eigenvalues -- 0.58788 0.58788 0.58788 0.60885 0.69193 Alpha virt. eigenvalues -- 0.69193 0.69193 0.90308 0.90308 0.94051 Alpha virt. eigenvalues -- 1.05305 1.05305 1.05305 1.45124 1.45124 Alpha virt. eigenvalues -- 1.45124 1.56469 1.56469 1.58805 1.60195 Alpha virt. eigenvalues -- 1.60195 1.60195 1.63500 1.63500 1.63500 Alpha virt. eigenvalues -- 1.95887 1.95887 1.95887 2.05837 2.05837 Alpha virt. eigenvalues -- 2.07616 2.07616 2.07616 2.13205 2.20136 Alpha virt. eigenvalues -- 2.20136 2.20136 2.30783 2.30783 2.30783 Alpha virt. eigenvalues -- 2.41198 2.41198 2.47473 2.47473 2.47473 Alpha virt. eigenvalues -- 2.65280 2.65280 2.65280 3.04547 3.04547 Alpha virt. eigenvalues -- 3.04547 3.23747 3.30604 3.30604 3.90772 Alpha virt. eigenvalues -- 3.90772 3.90772 6.49499 6.49499 6.49499 Alpha virt. eigenvalues -- 6.53095 6.56104 6.56104 6.59264 6.59264 Alpha virt. eigenvalues -- 6.59264 6.83046 6.83046 6.83046 9.25773 Alpha virt. eigenvalues -- 9.25773 9.25773 9.28574 9.28574 9.33350 Alpha virt. eigenvalues -- 9.33350 9.33350 9.43910 9.43910 9.43910 Alpha virt. eigenvalues -- 9.57638 9.57638 9.57638 9.77021 9.84832 Alpha virt. eigenvalues -- 9.84832 10.01267 10.01267 10.01267 15.21320 Alpha virt. eigenvalues -- 67.05465 67.08001 67.08001 67.08001 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (A1)--O Eigenvalues -- -24.43818 -24.43818 -24.43818 -24.43817 -6.65407 1 1 B 1S 0.00000 0.00000 0.00000 0.00014 0.57858 2 2S 0.00000 0.00000 0.00000 -0.00046 0.45211 3 2PX -0.00023 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00023 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00178 0.02701 7 3PX 0.00393 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00393 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00393 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.01586 -0.06115 11 4PX 0.00355 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00355 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00355 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 -0.00126 0.00091 15 5PX -0.00023 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00023 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 -0.00000 -0.00000 19 6D+1 0.00000 0.00057 0.00000 0.00000 0.00000 20 6D-1 0.00057 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 0.00057 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00221 0.00000 0.00000 0.00000 25 7D-1 0.00221 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 0.00221 0.00000 0.00000 28 2 F 1S 0.27384 0.27384 0.27384 0.27384 -0.00010 29 2S 0.23593 0.23593 0.23593 0.23594 -0.00021 30 2PX -0.00016 -0.00017 -0.00017 -0.00017 -0.00012 31 2PY -0.00017 -0.00016 -0.00017 -0.00017 -0.00012 32 2PZ -0.00017 -0.00017 -0.00016 -0.00017 -0.00012 33 3S 0.00643 0.00643 0.00643 0.00630 0.00150 34 3PX -0.00006 -0.00005 -0.00005 -0.00005 -0.00019 35 3PY -0.00005 -0.00006 -0.00005 -0.00005 -0.00019 36 3PZ -0.00005 -0.00005 -0.00006 -0.00005 -0.00019 37 4S -0.00558 -0.00558 -0.00558 -0.00443 -0.00408 38 4PX 0.00088 0.00110 0.00110 0.00076 0.00194 39 4PY 0.00110 0.00088 0.00110 0.00076 0.00194 40 4PZ 0.00110 0.00110 0.00088 0.00076 0.00194 41 5S 0.00062 0.00062 0.00062 -0.00240 0.01491 42 5PX -0.00074 -0.00014 -0.00014 0.00060 -0.00360 43 5PY -0.00014 -0.00074 -0.00014 0.00060 -0.00360 44 5PZ -0.00014 -0.00014 -0.00074 0.00060 -0.00360 45 6D 0 0.00001 0.00001 -0.00002 -0.00000 -0.00000 46 6D+1 0.00005 0.00011 0.00005 0.00006 0.00014 47 6D-1 0.00011 0.00005 0.00005 0.00006 0.00014 48 6D+2 -0.00001 0.00001 -0.00000 0.00000 0.00000 49 6D-2 0.00005 0.00005 0.00011 0.00006 0.00014 50 7D 0 -0.00004 -0.00004 0.00008 0.00000 0.00000 51 7D+1 -0.00016 -0.00040 -0.00016 -0.00017 -0.00065 52 7D-1 -0.00040 -0.00016 -0.00016 -0.00017 -0.00065 53 7D+2 0.00007 -0.00007 0.00000 -0.00000 -0.00000 54 7D-2 -0.00016 -0.00016 -0.00040 -0.00017 -0.00065 55 3 F 1S -0.27384 -0.27384 0.27384 0.27384 -0.00010 56 2S -0.23593 -0.23593 0.23593 0.23594 -0.00021 57 2PX -0.00016 -0.00017 0.00017 0.00017 0.00012 58 2PY -0.00017 -0.00016 0.00017 0.00017 0.00012 59 2PZ 0.00017 0.00017 -0.00016 -0.00017 -0.00012 60 3S -0.00643 -0.00643 0.00643 0.00630 0.00150 61 3PX -0.00006 -0.00005 0.00005 0.00005 0.00019 62 3PY -0.00005 -0.00006 0.00005 0.00005 0.00019 63 3PZ 0.00005 0.00005 -0.00006 -0.00005 -0.00019 64 4S 0.00558 0.00558 -0.00558 -0.00443 -0.00408 65 4PX 0.00088 0.00110 -0.00110 -0.00076 -0.00194 66 4PY 0.00110 0.00088 -0.00110 -0.00076 -0.00194 67 4PZ -0.00110 -0.00110 0.00088 0.00076 0.00194 68 5S -0.00062 -0.00062 0.00062 -0.00240 0.01491 69 5PX -0.00074 -0.00014 0.00014 -0.00060 0.00360 70 5PY -0.00014 -0.00074 0.00014 -0.00060 0.00360 71 5PZ 0.00014 0.00014 -0.00074 0.00060 -0.00360 72 6D 0 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 73 6D+1 0.00005 0.00011 -0.00005 -0.00006 -0.00014 74 6D-1 0.00011 0.00005 -0.00005 -0.00006 -0.00014 75 6D+2 0.00001 -0.00001 -0.00000 0.00000 0.00000 76 6D-2 -0.00005 -0.00005 0.00011 0.00006 0.00014 77 7D 0 0.00004 0.00004 0.00008 0.00000 0.00000 78 7D+1 -0.00016 -0.00040 0.00016 0.00017 0.00065 79 7D-1 -0.00040 -0.00016 0.00016 0.00017 0.00065 80 7D+2 -0.00007 0.00007 0.00000 -0.00000 -0.00000 81 7D-2 0.00016 0.00016 -0.00040 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0.85612 3 2PX 0.15670 4 2PY 0.15670 5 2PZ 0.15670 6 3S 0.56925 7 3PX 0.22151 8 3PY 0.22151 9 3PZ 0.22151 10 4S -0.88867 11 4PX 0.02996 12 4PY 0.02996 13 4PZ 0.02996 14 5S 0.01602 15 5PX 0.01959 16 5PY 0.01959 17 5PZ 0.01959 18 6D 0 0.01689 19 6D+1 0.03317 20 6D-1 0.03317 21 6D+2 0.01689 22 6D-2 0.03317 23 7D 0 0.02977 24 7D+1 -0.00256 25 7D-1 -0.00256 26 7D+2 0.02977 27 7D-2 -0.00256 28 2 F 1S 1.07729 29 2S 0.91720 30 2PX 0.39658 31 2PY 0.39658 32 2PZ 0.39658 33 3S 1.06925 34 3PX 0.78717 35 3PY 0.78717 36 3PZ 0.78717 37 4S 0.91451 38 4PX 0.60970 39 4PY 0.60970 40 4PZ 0.60970 41 5S 0.09095 42 5PX 0.08475 43 5PY 0.08475 44 5PZ 0.08475 45 6D 0 0.00004 46 6D+1 0.00009 47 6D-1 0.00009 48 6D+2 0.00004 49 6D-2 0.00009 50 7D 0 0.00114 51 7D+1 0.00188 52 7D-1 0.00188 53 7D+2 0.00114 54 7D-2 0.00188 55 3 F 1S 1.07729 56 2S 0.91720 57 2PX 0.39658 58 2PY 0.39658 59 2PZ 0.39658 60 3S 1.06925 61 3PX 0.78717 62 3PY 0.78717 63 3PZ 0.78717 64 4S 0.91451 65 4PX 0.60970 66 4PY 0.60970 67 4PZ 0.60970 68 5S 0.09095 69 5PX 0.08475 70 5PY 0.08475 71 5PZ 0.08475 72 6D 0 0.00004 73 6D+1 0.00009 74 6D-1 0.00009 75 6D+2 0.00004 76 6D-2 0.00009 77 7D 0 0.00114 78 7D+1 0.00188 79 7D-1 0.00188 80 7D+2 0.00114 81 7D-2 0.00188 82 4 F 1S 1.07729 83 2S 0.91720 84 2PX 0.39658 85 2PY 0.39658 86 2PZ 0.39658 87 3S 1.06925 88 3PX 0.78717 89 3PY 0.78717 90 3PZ 0.78717 91 4S 0.91451 92 4PX 0.60970 93 4PY 0.60970 94 4PZ 0.60970 95 5S 0.09095 96 5PX 0.08475 97 5PY 0.08475 98 5PZ 0.08475 99 6D 0 0.00004 100 6D+1 0.00009 101 6D-1 0.00009 102 6D+2 0.00004 103 6D-2 0.00009 104 7D 0 0.00114 105 7D+1 0.00188 106 7D-1 0.00188 107 7D+2 0.00114 108 7D-2 0.00188 109 5 F 1S 1.07729 110 2S 0.91720 111 2PX 0.39658 112 2PY 0.39658 113 2PZ 0.39658 114 3S 1.06925 115 3PX 0.78717 116 3PY 0.78717 117 3PZ 0.78717 118 4S 0.91451 119 4PX 0.60970 120 4PY 0.60970 121 4PZ 0.60970 122 5S 0.09095 123 5PX 0.08475 124 5PY 0.08475 125 5PZ 0.08475 126 6D 0 0.00004 127 6D+1 0.00009 128 6D-1 0.00009 129 6D+2 0.00004 130 6D-2 0.00009 131 7D 0 0.00114 132 7D+1 0.00188 133 7D-1 0.00188 134 7D+2 0.00114 135 7D-2 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.034461 0.029292 0.029292 0.029292 0.029292 2 F 0.029292 9.560706 0.040698 0.040698 0.040698 3 F 0.029292 0.040698 9.560706 0.040698 0.040698 4 F 0.029292 0.040698 0.040698 9.560706 0.040698 5 F 0.029292 0.040698 0.040698 0.040698 9.560706 Mulliken charges: 1 1 B 1.848371 2 F -0.712093 3 F -0.712093 4 F -0.712093 5 F -0.712093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.848371 2 F -0.712093 3 F -0.712093 4 F -0.712093 5 F -0.712093 Electronic spatial extent (au): = 327.3411 Charge= -1.0000 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= -32.1481 YY= -32.1481 ZZ= -32.1481 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= 0.0000 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= -4.9315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.5717 YYYY= -114.5717 ZZZZ= -114.5717 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -40.3435 XXZZ= -40.3435 YYZZ= -40.3435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.792319465728D+02 E-N=-1.382377686025D+03 KE= 4.235227976587D+02 Symmetry A KE= 1.208913569834D+02 Symmetry B1 KE= 1.008771468918D+02 Symmetry B2 KE= 1.008771468918D+02 Symmetry B3 KE= 1.008771468918D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -24.438178 37.181349 2 (T2)--O -24.438178 37.181349 3 (T2)--O -24.438178 37.181349 4 (A1)--O -24.438166 37.182366 5 (A1)--O -6.654071 10.857654 6 (A1)--O -1.002746 3.503753 7 (T2)--O -0.948918 3.903341 8 (T2)--O -0.948918 3.903341 9 (T2)--O -0.948918 3.903341 10 (A1)--O -0.362315 2.928074 11 (T2)--O -0.304737 2.740287 12 (T2)--O -0.304737 2.740287 13 (T2)--O -0.304737 2.740287 14 (E)--O -0.219542 2.986916 15 (E)--O -0.219542 2.986916 16 (T2)--O -0.199384 3.185625 17 (T2)--O -0.199384 3.185625 18 (T2)--O -0.199384 3.185625 19 (T1)--O -0.165303 3.427971 20 (T1)--O -0.165303 3.427971 21 (T1)--O -0.165303 3.427971 22 (A1)--V 0.163847 0.235669 23 (T2)--V 0.179982 0.201777 24 (T2)--V 0.179982 0.201777 25 (T2)--V 0.179982 0.201777 26 (T2)--V 0.367931 0.583083 27 (T2)--V 0.367931 0.583083 28 (T2)--V 0.367931 0.583083 29 (E)--V 0.406706 0.729854 30 (E)--V 0.406706 0.729854 31 (A1)--V 0.410345 1.435062 32 (A1)--V 0.432055 0.461589 33 (T2)--V 0.435670 1.225932 34 (T2)--V 0.435670 1.225932 35 (T2)--V 0.435670 1.225932 36 (T1)--V 0.488905 0.681518 37 (T1)--V 0.488905 0.681518 38 (T1)--V 0.488905 0.681518 39 (T2)--V 0.512564 1.577619 40 (T2)--V 0.512564 1.577619 41 (T2)--V 0.512564 1.577619 42 (T2)--V 0.587882 1.147826 43 (T2)--V 0.587882 1.147826 44 (T2)--V 0.587882 1.147826 45 (A1)--V 0.608852 3.594667 46 (T2)--V 0.691929 1.326957 47 (T2)--V 0.691929 1.326957 48 (T2)--V 0.691929 1.326957 49 (E)--V 0.903075 1.732762 50 (E)--V 0.903075 1.732762 51 (A1)--V 0.940514 1.759696 52 (T2)--V 1.053047 1.601671 53 (T2)--V 1.053047 1.601671 54 (T2)--V 1.053047 1.601671 55 (T2)--V 1.451242 3.156957 56 (T2)--V 1.451242 3.156957 57 (T2)--V 1.451242 3.156957 58 (E)--V 1.564688 3.213420 59 (E)--V 1.564688 3.213420 60 (A1)--V 1.588049 3.269370 61 (T1)--V 1.601946 3.611953 62 (T1)--V 1.601946 3.611953 63 (T1)--V 1.601946 3.611953 64 (T2)--V 1.634998 3.520184 65 (T2)--V 1.634998 3.520184 66 (T2)--V 1.634998 3.520184 67 (T2)--V 1.958871 3.438641 68 (T2)--V 1.958871 3.438641 69 (T2)--V 1.958871 3.438641 70 (E)--V 2.058368 2.955335 71 (E)--V 2.058368 2.955335 72 (T2)--V 2.076158 5.232488 73 (T2)--V 2.076158 5.232488 74 (T2)--V 2.076158 5.232488 75 (A1)--V 2.132049 5.262323 76 (T1)--V 2.201357 3.097309 77 (T1)--V 2.201357 3.097309 78 (T1)--V 2.201357 3.097309 79 (T1)--V 2.307833 3.322014 80 (T1)--V 2.307833 3.322014 81 (T1)--V 2.307833 3.322014 82 (E)--V 2.411984 3.292128 83 (E)--V 2.411984 3.292128 84 (T2)--V 2.474729 4.539886 85 (T2)--V 2.474729 4.539886 86 (T2)--V 2.474729 4.539886 87 (T2)--V 2.652795 3.851541 88 (T2)--V 2.652795 3.851541 89 (T2)--V 2.652795 3.851541 90 (T2)--V 3.045467 4.450068 91 (T2)--V 3.045467 4.450068 92 (T2)--V 3.045467 4.450068 93 (A1)--V 3.237473 5.561394 94 (E)--V 3.306039 4.474517 95 (E)--V 3.306039 4.474517 96 (T2)--V 3.907723 5.548212 97 (T2)--V 3.907723 5.548212 98 (T2)--V 3.907723 5.548212 99 (T2)--V 6.494990 15.092985 100 (T2)--V 6.494990 15.092985 101 (T2)--V 6.494990 15.092985 102 (A1)--V 6.530955 15.259472 103 (E)--V 6.561044 15.136546 104 (E)--V 6.561044 15.136546 105 (T1)--V 6.592637 15.145890 106 (T1)--V 6.592637 15.145890 107 (T1)--V 6.592637 15.145890 108 (T2)--V 6.830463 15.305626 109 (T2)--V 6.830463 15.305626 110 (T2)--V 6.830463 15.305626 111 (T1)--V 9.257730 13.711948 112 (T1)--V 9.257730 13.711948 113 (T1)--V 9.257730 13.711948 114 (E)--V 9.285743 13.732502 115 (E)--V 9.285743 13.732502 116 (T1)--V 9.333504 13.797288 117 (T1)--V 9.333504 13.797288 118 (T1)--V 9.333504 13.797288 119 (T2)--V 9.439104 13.871564 120 (T2)--V 9.439104 13.871564 121 (T2)--V 9.439104 13.871564 122 (T2)--V 9.576381 14.014154 123 (T2)--V 9.576381 14.014154 124 (T2)--V 9.576381 14.014154 125 (A1)--V 9.770205 14.520802 126 (E)--V 9.848323 14.242953 127 (E)--V 9.848323 14.242953 128 (T2)--V 10.012675 14.433003 129 (T2)--V 10.012675 14.433003 130 (T2)--V 10.012675 14.433003 131 (A1)--V 15.213197 37.478176 132 (A1)--V 67.054653 163.894923 133 (T2)--V 67.080013 163.876480 134 (T2)--V 67.080013 163.876480 135 (T2)--V 67.080013 163.876480 Total kinetic energy from orbitals= 4.235227976587D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: BF4(-1) tetrafluoroborate Storage needed: 55335 in NPA, 73357 in NBO (********** available) GSVD: LWork= -5095 too small for GESVD, short by 50781 words or 50781 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99995 -6.60291 2 B 1 S Val( 2S) 0.38765 0.42313 3 B 1 S Ryd( 3S) 0.00210 1.26816 4 B 1 S Ryd( 4S) 0.00000 4.98207 5 B 1 S Ryd( 5S) 0.00000 8.90614 6 B 1 px Val( 2p) 0.40891 0.33984 7 B 1 px Ryd( 5p) 0.00978 1.49299 8 B 1 px Ryd( 3p) 0.00045 0.39526 9 B 1 px Ryd( 4p) 0.00000 1.12920 10 B 1 py Val( 2p) 0.40891 0.33984 11 B 1 py Ryd( 5p) 0.00978 1.49299 12 B 1 py Ryd( 3p) 0.00045 0.39526 13 B 1 py Ryd( 4p) 0.00000 1.12920 14 B 1 pz Val( 2p) 0.40891 0.33984 15 B 1 pz Ryd( 5p) 0.00978 1.49299 16 B 1 pz Ryd( 3p) 0.00045 0.39526 17 B 1 pz Ryd( 4p) 0.00000 1.12920 18 B 1 dxy Ryd( 4d) 0.00295 2.92743 19 B 1 dxy Ryd( 3d) 0.00011 1.26141 20 B 1 dxz Ryd( 4d) 0.00295 2.92743 21 B 1 dxz Ryd( 3d) 0.00011 1.26141 22 B 1 dyz Ryd( 4d) 0.00295 2.92743 23 B 1 dyz Ryd( 3d) 0.00011 1.26141 24 B 1 dx2y2 Ryd( 4d) 0.00213 2.46992 25 B 1 dx2y2 Ryd( 3d) 0.00000 1.52404 26 B 1 dz2 Ryd( 4d) 0.00213 2.46992 27 B 1 dz2 Ryd( 3d) 0.00000 1.52404 28 F 2 S Cor( 1S) 1.99992 -24.13816 29 F 2 S Val( 2S) 1.87403 -1.10459 30 F 2 S Ryd( 4S) 0.00038 2.24005 31 F 2 S Ryd( 3S) 0.00016 1.28974 32 F 2 S Ryd( 5S) 0.00000 66.85013 33 F 2 px Val( 2p) 1.90150 -0.19344 34 F 2 px Ryd( 3p) 0.00019 0.81276 35 F 2 px Ryd( 4p) 0.00007 2.15189 36 F 2 px Ryd( 5p) 0.00002 5.85087 37 F 2 py Val( 2p) 1.90150 -0.19344 38 F 2 py Ryd( 3p) 0.00019 0.81276 39 F 2 py Ryd( 4p) 0.00007 2.15189 40 F 2 py Ryd( 5p) 0.00002 5.85087 41 F 2 pz Val( 2p) 1.90150 -0.19344 42 F 2 pz Ryd( 3p) 0.00019 0.81276 43 F 2 pz Ryd( 4p) 0.00007 2.15189 44 F 2 pz Ryd( 5p) 0.00002 5.85087 45 F 2 dxy Ryd( 3d) 0.00113 2.60370 46 F 2 dxy Ryd( 4d) 0.00000 9.43991 47 F 2 dxz Ryd( 3d) 0.00113 2.60370 48 F 2 dxz Ryd( 4d) 0.00000 9.43991 49 F 2 dyz Ryd( 3d) 0.00113 2.60370 50 F 2 dyz Ryd( 4d) 0.00000 9.43991 51 F 2 dx2y2 Ryd( 3d) 0.00082 2.42065 52 F 2 dx2y2 Ryd( 4d) 0.00000 9.36857 53 F 2 dz2 Ryd( 3d) 0.00082 2.42065 54 F 2 dz2 Ryd( 4d) 0.00000 9.36857 55 F 3 S Cor( 1S) 1.99992 -24.13816 56 F 3 S Val( 2S) 1.87403 -1.10459 57 F 3 S Ryd( 4S) 0.00038 2.24005 58 F 3 S Ryd( 3S) 0.00016 1.28974 59 F 3 S Ryd( 5S) 0.00000 66.85013 60 F 3 px Val( 2p) 1.90150 -0.19344 61 F 3 px Ryd( 3p) 0.00019 0.81276 62 F 3 px Ryd( 4p) 0.00007 2.15189 63 F 3 px Ryd( 5p) 0.00002 5.85087 64 F 3 py Val( 2p) 1.90150 -0.19344 65 F 3 py Ryd( 3p) 0.00019 0.81276 66 F 3 py Ryd( 4p) 0.00007 2.15189 67 F 3 py Ryd( 5p) 0.00002 5.85087 68 F 3 pz Val( 2p) 1.90150 -0.19344 69 F 3 pz Ryd( 3p) 0.00019 0.81276 70 F 3 pz Ryd( 4p) 0.00007 2.15189 71 F 3 pz Ryd( 5p) 0.00002 5.85087 72 F 3 dxy Ryd( 3d) 0.00113 2.60370 73 F 3 dxy Ryd( 4d) 0.00000 9.43991 74 F 3 dxz Ryd( 3d) 0.00113 2.60370 75 F 3 dxz Ryd( 4d) 0.00000 9.43991 76 F 3 dyz Ryd( 3d) 0.00113 2.60370 77 F 3 dyz Ryd( 4d) 0.00000 9.43991 78 F 3 dx2y2 Ryd( 3d) 0.00082 2.42065 79 F 3 dx2y2 Ryd( 4d) 0.00000 9.36857 80 F 3 dz2 Ryd( 3d) 0.00082 2.42065 81 F 3 dz2 Ryd( 4d) 0.00000 9.36857 82 F 4 S Cor( 1S) 1.99992 -24.13816 83 F 4 S Val( 2S) 1.87403 -1.10459 84 F 4 S Ryd( 4S) 0.00038 2.24005 85 F 4 S Ryd( 3S) 0.00016 1.28974 86 F 4 S Ryd( 5S) 0.00000 66.85013 87 F 4 px Val( 2p) 1.90150 -0.19344 88 F 4 px Ryd( 3p) 0.00019 0.81276 89 F 4 px Ryd( 4p) 0.00007 2.15189 90 F 4 px Ryd( 5p) 0.00002 5.85087 91 F 4 py Val( 2p) 1.90150 -0.19344 92 F 4 py Ryd( 3p) 0.00019 0.81276 93 F 4 py Ryd( 4p) 0.00007 2.15189 94 F 4 py Ryd( 5p) 0.00002 5.85087 95 F 4 pz Val( 2p) 1.90150 -0.19344 96 F 4 pz Ryd( 3p) 0.00019 0.81276 97 F 4 pz Ryd( 4p) 0.00007 2.15189 98 F 4 pz Ryd( 5p) 0.00002 5.85087 99 F 4 dxy Ryd( 3d) 0.00113 2.60370 100 F 4 dxy Ryd( 4d) 0.00000 9.43991 101 F 4 dxz Ryd( 3d) 0.00113 2.60370 102 F 4 dxz Ryd( 4d) 0.00000 9.43991 103 F 4 dyz Ryd( 3d) 0.00113 2.60370 104 F 4 dyz Ryd( 4d) 0.00000 9.43991 105 F 4 dx2y2 Ryd( 3d) 0.00082 2.42065 106 F 4 dx2y2 Ryd( 4d) 0.00000 9.36857 107 F 4 dz2 Ryd( 3d) 0.00082 2.42065 108 F 4 dz2 Ryd( 4d) 0.00000 9.36857 109 F 5 S Cor( 1S) 1.99992 -24.13816 110 F 5 S Val( 2S) 1.87403 -1.10459 111 F 5 S Ryd( 4S) 0.00038 2.24005 112 F 5 S Ryd( 3S) 0.00016 1.28974 113 F 5 S Ryd( 5S) 0.00000 66.85013 114 F 5 px Val( 2p) 1.90150 -0.19344 115 F 5 px Ryd( 3p) 0.00019 0.81276 116 F 5 px Ryd( 4p) 0.00007 2.15189 117 F 5 px Ryd( 5p) 0.00002 5.85087 118 F 5 py Val( 2p) 1.90150 -0.19344 119 F 5 py Ryd( 3p) 0.00019 0.81276 120 F 5 py Ryd( 4p) 0.00007 2.15189 121 F 5 py Ryd( 5p) 0.00002 5.85087 122 F 5 pz Val( 2p) 1.90150 -0.19344 123 F 5 pz Ryd( 3p) 0.00019 0.81276 124 F 5 pz Ryd( 4p) 0.00007 2.15189 125 F 5 pz Ryd( 5p) 0.00002 5.85087 126 F 5 dxy Ryd( 3d) 0.00113 2.60370 127 F 5 dxy Ryd( 4d) 0.00000 9.43991 128 F 5 dxz Ryd( 3d) 0.00113 2.60370 129 F 5 dxz Ryd( 4d) 0.00000 9.43991 130 F 5 dyz Ryd( 3d) 0.00113 2.60370 131 F 5 dyz Ryd( 4d) 0.00000 9.43991 132 F 5 dx2y2 Ryd( 3d) 0.00082 2.42065 133 F 5 dx2y2 Ryd( 4d) 0.00000 9.36857 134 F 5 dz2 Ryd( 3d) 0.00082 2.42065 135 F 5 dz2 Ryd( 4d) 0.00000 9.36857 WARNING: Population inversion found on atom B 1 Population inversion found on atom F 2 Population inversion found on atom F 3 Population inversion found on atom F 4 Population inversion found on atom F 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.33943 1.99995 1.61438 0.04623 3.66057 F 2 -0.58486 1.99992 7.57853 0.00641 9.58486 F 3 -0.58486 1.99992 7.57853 0.00641 9.58486 F 4 -0.58486 1.99992 7.57853 0.00641 9.58486 F 5 -0.58486 1.99992 7.57853 0.00641 9.58486 ======================================================================= * Total * -1.00000 9.99965 31.92850 0.07185 42.00000 Natural Population -------------------------------------------------------- Core 9.99965 ( 99.9965% of 10) Valence 31.92850 ( 99.7766% of 32) Natural Minimal Basis 41.92815 ( 99.8289% of 42) Natural Rydberg Basis 0.07185 ( 0.1711% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.39)2p( 1.23)4d( 0.01)5p( 0.03) F 2 [core]2S( 1.87)2p( 5.70)3d( 0.01) F 3 [core]2S( 1.87)2p( 5.70)3d( 0.01) F 4 [core]2S( 1.87)2p( 5.70)3d( 0.01) F 5 [core]2S( 1.87)2p( 5.70)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.64544 0.35456 5 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99965 ( 99.996% of 10) Valence Lewis 31.64579 ( 98.893% of 32) ================== ============================ Total Lewis 41.64544 ( 99.156% of 42) ----------------------------------------------------- Valence non-Lewis 0.30268 ( 0.721% of 42) Rydberg non-Lewis 0.05188 ( 0.124% of 42) ================== ============================ Total non-Lewis 0.35456 ( 0.844% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99920) BD ( 1) B 1 - F 2 ( 17.02%) 0.4126* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 0.4982 0.0177 -0.0076 -0.0000 0.4982 0.0177 -0.0076 -0.0000 0.4982 0.0177 -0.0076 -0.0000 0.0373 -0.0054 0.0373 -0.0054 0.0373 -0.0054 0.0000 -0.0000 -0.0000 0.0000 ( 82.98%) 0.9109* F 2 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 -0.4582 0.0064 -0.0023 0.0013 -0.4582 0.0064 -0.0023 0.0013 -0.4582 0.0064 -0.0023 0.0013 0.0210 0.0005 0.0210 0.0005 0.0210 0.0005 0.0000 0.0000 0.0000 0.0000 2. (1.99920) BD ( 1) B 1 - F 3 ( 17.02%) 0.4126* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.4982 -0.0177 0.0076 0.0000 0.4982 0.0177 -0.0076 -0.0000 0.0373 -0.0054 -0.0373 0.0054 -0.0373 0.0054 0.0000 0.0000 -0.0000 -0.0000 ( 82.98%) 0.9109* F 3 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 0.4582 -0.0064 0.0023 -0.0013 0.4582 -0.0064 0.0023 -0.0013 -0.4582 0.0064 -0.0023 0.0013 0.0210 0.0005 -0.0210 -0.0005 -0.0210 -0.0005 0.0000 0.0000 0.0000 -0.0000 3. (1.99920) BD ( 1) B 1 - F 4 ( 17.02%) 0.4126* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 0.4982 0.0177 -0.0076 -0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.0373 0.0054 -0.0373 0.0054 0.0373 -0.0054 0.0000 0.0000 -0.0000 0.0000 ( 82.98%) 0.9109* F 4 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 -0.4582 0.0064 -0.0023 0.0013 0.4582 -0.0064 0.0023 -0.0013 0.4582 -0.0064 0.0023 -0.0013 -0.0210 -0.0005 -0.0210 -0.0005 0.0210 0.0005 0.0000 0.0000 0.0000 -0.0000 4. (1.99920) BD ( 1) B 1 - F 5 ( 17.02%) 0.4126* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 -0.4982 -0.0177 0.0076 0.0000 0.4982 0.0177 -0.0076 -0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.0373 0.0054 0.0373 -0.0054 -0.0373 0.0054 0.0000 -0.0000 -0.0000 0.0000 ( 82.98%) 0.9109* F 5 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 0.4582 -0.0064 0.0023 -0.0013 -0.4582 0.0064 -0.0023 0.0013 0.4582 -0.0064 0.0023 -0.0013 -0.0210 -0.0005 0.0210 0.0005 -0.0210 -0.0005 0.0000 0.0000 -0.0000 0.0000 5. (1.99995) CR ( 1) B 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 6. (1.99992) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 7. (1.99992) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 8. (1.99992) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 10. (1.99279) LP ( 1) F 2 s( 63.14%)p 0.58( 36.85%)d 0.00( 0.01%) -0.0001 0.7946 -0.0074 -0.0012 0.0000 0.3505 -0.0017 -0.0028 0.0002 0.3505 -0.0017 -0.0028 0.0002 0.3505 -0.0017 -0.0028 0.0002 -0.0065 -0.0001 -0.0065 -0.0001 -0.0065 -0.0001 -0.0000 0.0000 0.0000 0.0000 11. (1.95973) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.7042 -0.0031 0.0000 -0.0005 0.7095 0.0031 -0.0000 0.0005 -0.0053 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0095 -0.0001 -0.0094 0.0001 0.0199 -0.0003 0.0001 -0.0000 12. (1.95973) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.4127 -0.0018 0.0000 -0.0003 -0.4035 -0.0018 0.0000 -0.0003 0.8162 0.0036 -0.0000 0.0006 0.0109 -0.0002 -0.0054 0.0001 -0.0055 0.0001 0.0001 -0.0000 -0.0199 0.0003 13. (1.99279) LP ( 1) F 3 s( 63.14%)p 0.58( 36.85%)d 0.00( 0.01%) -0.0001 0.7946 -0.0074 -0.0012 0.0000 -0.3505 0.0017 0.0028 -0.0002 -0.3505 0.0017 0.0028 -0.0002 0.3505 -0.0017 -0.0028 0.0002 -0.0065 -0.0001 0.0065 0.0001 0.0065 0.0001 -0.0000 0.0000 0.0000 0.0000 14. (1.95973) LP ( 2) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7042 -0.0031 0.0000 -0.0005 0.7095 0.0031 -0.0000 0.0005 0.0053 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0095 -0.0001 -0.0094 0.0001 -0.0199 0.0003 -0.0001 0.0000 15. (1.95973) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4127 0.0018 -0.0000 0.0003 0.4035 0.0018 -0.0000 0.0003 0.8162 0.0036 -0.0000 0.0006 0.0109 -0.0002 0.0054 -0.0001 0.0055 -0.0001 0.0001 -0.0000 -0.0199 0.0003 16. (1.99279) LP ( 1) F 4 s( 63.14%)p 0.58( 36.85%)d 0.00( 0.01%) -0.0001 0.7946 -0.0074 -0.0012 0.0000 0.3505 -0.0017 -0.0028 0.0002 -0.3505 0.0017 0.0028 -0.0002 -0.3505 0.0017 0.0028 -0.0002 0.0065 0.0001 0.0065 0.0001 -0.0065 -0.0001 -0.0000 0.0000 0.0000 0.0000 17. (1.95973) LP ( 2) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7042 0.0031 -0.0000 0.0005 0.7095 0.0031 -0.0000 0.0005 -0.0053 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0095 -0.0001 0.0094 -0.0001 -0.0199 0.0003 -0.0001 0.0000 18. (1.95973) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4127 0.0018 -0.0000 0.0003 -0.4035 -0.0018 0.0000 -0.0003 0.8162 0.0036 -0.0000 0.0006 0.0109 -0.0002 -0.0054 0.0001 0.0055 -0.0001 -0.0001 0.0000 0.0199 -0.0003 19. (1.99279) LP ( 1) F 5 s( 63.14%)p 0.58( 36.85%)d 0.00( 0.01%) -0.0001 0.7946 -0.0074 -0.0012 0.0000 -0.3505 0.0017 0.0028 -0.0002 0.3505 -0.0017 -0.0028 0.0002 -0.3505 0.0017 0.0028 -0.0002 0.0065 0.0001 -0.0065 -0.0001 0.0065 0.0001 -0.0000 0.0000 0.0000 0.0000 20. (1.95973) LP ( 2) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7042 0.0031 -0.0000 0.0005 0.7095 0.0031 -0.0000 0.0005 0.0053 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0095 -0.0001 0.0094 -0.0001 0.0199 -0.0003 0.0001 -0.0000 21. (1.95973) LP ( 3) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4127 -0.0018 0.0000 -0.0003 0.4035 0.0018 -0.0000 0.0003 0.8162 0.0036 -0.0000 0.0006 0.0109 -0.0002 0.0054 -0.0001 -0.0055 0.0001 -0.0001 0.0000 0.0199 -0.0003 22. (0.01152) RY*( 1) B 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0597 0.9304 -0.0546 -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 0.3536 0.0533 -0.0000 -0.0000 -0.0000 -0.0000 23. (0.01152) RY*( 2) B 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 0.9304 -0.0546 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.3536 0.0533 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (0.01152) RY*( 3) B 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0597 0.9304 -0.0546 -0.0004 0.3536 0.0533 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (0.00240) RY*( 4) B 1 s( 0.00%)p 1.00( 32.98%)d 2.03( 67.02%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0559 -0.3426 -0.4575 -0.0034 0.8184 0.0205 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 26. (0.00240) RY*( 5) B 1 s( 0.00%)p 1.00( 32.98%)d 2.03( 67.02%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0559 -0.3426 -0.4575 -0.0034 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8184 0.0205 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (0.00240) RY*( 6) B 1 s( 0.00%)p 1.00( 32.98%)d 2.03( 67.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0559 -0.3426 -0.4575 -0.0034 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8184 0.0205 -0.0000 -0.0000 -0.0000 -0.0000 28. (0.00213) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0025 0.0000 -0.0000 29. (0.00213) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0025 30. (0.00210) RY*( 9) B 1 s(100.00%) -0.0000 -0.0030 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 31. (0.00000) RY*(10) B 1 s(100.00%) 32. (0.00001) RY*(11) B 1 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) 33. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00001) RY*(13) B 1 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) 35. (0.00000) RY*(14) B 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 36. (0.00000) RY*(15) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) B 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 38. (0.00000) RY*(17) B 1 s(100.00%) 39. (0.00000) RY*(18) B 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 40. (0.00001) RY*(19) B 1 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) 41. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(21) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00039) RY*( 1) F 2 s( 45.02%)p 1.06( 47.60%)d 0.16( 7.38%) -0.0000 0.0034 -0.2725 0.6131 -0.0010 -0.0031 0.3190 0.2261 -0.0758 -0.0031 0.3190 0.2261 -0.0758 -0.0031 0.3190 0.2261 -0.0758 -0.1465 0.0560 -0.1465 0.0560 -0.1465 0.0560 -0.0000 -0.0000 0.0000 0.0000 45. (0.00013) RY*( 2) F 2 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.3930 0.2350 0.1637 0.0097 0.3665 -0.2191 -0.1527 0.0007 0.0266 -0.0159 -0.0111 -0.0308 -0.0006 -0.4247 -0.0079 0.4554 0.0084 -0.4082 -0.0209 0.0247 0.0013 46. (0.00013) RY*( 3) F 2 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0052 0.1962 -0.1173 -0.0818 0.0064 0.2423 -0.1448 -0.1009 -0.0116 -0.4385 0.2622 0.1827 0.5081 0.0094 -0.2807 -0.0052 -0.2274 -0.0042 -0.0247 -0.0013 -0.4082 -0.0209 47. (0.00007) RY*( 4) F 2 s( 12.16%)p 4.86( 59.05%)d 2.37( 28.79%) 48. (0.00007) RY*( 5) F 2 s( 7.43%)p 8.24( 61.16%)d 4.23( 31.41%) 49. (0.00007) RY*( 6) F 2 s( 3.04%)p20.75( 63.12%)d11.13( 33.84%) 50. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 51. (0.00003) RY*( 8) F 2 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 52. (0.00000) RY*( 9) F 2 s( 2.30%)p42.32( 97.52%)d 0.08( 0.18%) 53. (0.00000) RY*(10) F 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 54. (0.00000) RY*(11) F 2 s( 6.18%)p 9.39( 58.01%)d 5.79( 35.81%) 55. (0.00000) RY*(12) F 2 s( 1.61%)p60.84( 98.22%)d 0.10( 0.17%) 56. (0.00000) RY*(13) F 2 s( 25.86%)p 1.13( 29.24%)d 1.74( 44.90%) 57. (0.00000) RY*(14) F 2 s( 0.19%)p 7.36( 1.38%)d99.99( 98.43%) 58. (0.00000) RY*(15) F 2 s( 16.09%)p 3.46( 55.75%)d 1.75( 28.16%) 59. (0.00000) RY*(16) F 2 s( 0.20%)p 7.05( 1.44%)d99.99( 98.36%) 60. (0.00000) RY*(17) F 2 s( 1.11%)p81.79( 90.85%)d 7.23( 8.03%) 61. (0.00000) RY*(18) F 2 s( 0.18%)p 7.79( 1.42%)d99.99( 98.39%) 62. (0.00001) RY*(19) F 2 s( 73.07%)p 0.10( 7.18%)d 0.27( 19.75%) 63. (0.00000) RY*(20) F 2 s( 0.00%)p 1.00( 1.35%)d73.08( 98.65%) 64. (0.00000) RY*(21) F 2 s( 5.55%)p10.62( 58.89%)d 6.41( 35.56%) 65. (0.00000) RY*(22) F 2 s( 0.01%)p99.91( 1.40%)d99.99( 98.58%) 66. (0.00039) RY*( 1) F 3 s( 45.02%)p 1.06( 47.60%)d 0.16( 7.38%) -0.0000 0.0034 -0.2725 0.6131 -0.0010 0.0031 -0.3190 -0.2261 0.0758 0.0031 -0.3190 -0.2261 0.0758 -0.0031 0.3190 0.2261 -0.0758 -0.1465 0.0560 0.1465 -0.0560 0.1465 -0.0560 -0.0000 -0.0000 0.0000 0.0000 67. (0.00013) RY*( 2) F 3 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.3930 0.2350 0.1637 0.0097 0.3665 -0.2191 -0.1527 -0.0007 -0.0266 0.0159 0.0111 0.0308 0.0006 -0.4247 -0.0079 0.4554 0.0084 0.4082 0.0209 -0.0247 -0.0013 68. (0.00013) RY*( 3) F 3 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0052 -0.1962 0.1173 0.0818 -0.0064 -0.2423 0.1448 0.1009 -0.0116 -0.4385 0.2622 0.1827 0.5081 0.0094 0.2807 0.0052 0.2274 0.0042 -0.0247 -0.0013 -0.4082 -0.0209 69. (0.00007) RY*( 4) F 3 s( 12.16%)p 4.86( 59.05%)d 2.37( 28.79%) 70. (0.00007) RY*( 5) F 3 s( 7.43%)p 8.24( 61.16%)d 4.23( 31.41%) 71. (0.00007) RY*( 6) F 3 s( 3.04%)p20.75( 63.12%)d11.13( 33.84%) 72. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 73. (0.00003) RY*( 8) F 3 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 74. (0.00000) RY*( 9) F 3 s( 2.30%)p42.32( 97.52%)d 0.08( 0.18%) 75. (0.00000) RY*(10) F 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 76. (0.00000) RY*(11) F 3 s( 6.18%)p 9.39( 58.01%)d 5.79( 35.81%) 77. (0.00000) RY*(12) F 3 s( 1.61%)p60.84( 98.22%)d 0.10( 0.17%) 78. (0.00000) RY*(13) F 3 s( 25.86%)p 1.13( 29.24%)d 1.74( 44.90%) 79. (0.00000) RY*(14) F 3 s( 0.19%)p 7.36( 1.38%)d99.99( 98.43%) 80. (0.00000) RY*(15) F 3 s( 16.09%)p 3.46( 55.75%)d 1.75( 28.16%) 81. (0.00000) RY*(16) F 3 s( 0.20%)p 7.05( 1.44%)d99.99( 98.36%) 82. (0.00000) RY*(17) F 3 s( 1.11%)p81.79( 90.85%)d 7.23( 8.03%) 83. (0.00000) RY*(18) F 3 s( 0.18%)p 7.79( 1.42%)d99.99( 98.39%) 84. (0.00001) RY*(19) F 3 s( 73.07%)p 0.10( 7.18%)d 0.27( 19.75%) 85. (0.00000) RY*(20) F 3 s( 0.00%)p 1.00( 1.35%)d73.08( 98.65%) 86. (0.00000) RY*(21) F 3 s( 5.55%)p10.62( 58.89%)d 6.41( 35.56%) 87. (0.00000) RY*(22) F 3 s( 0.01%)p99.91( 1.40%)d99.99( 98.58%) 88. (0.00039) RY*( 1) F 4 s( 45.02%)p 1.06( 47.60%)d 0.16( 7.38%) 0.0000 0.0034 -0.2725 0.6131 -0.0010 -0.0031 0.3190 0.2261 -0.0758 0.0031 -0.3190 -0.2261 0.0758 0.0031 -0.3190 -0.2261 0.0758 0.1465 -0.0560 0.1465 -0.0560 -0.1465 0.0560 -0.0000 -0.0000 0.0000 0.0000 89. (0.00013) RY*( 2) F 4 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.3930 -0.2350 -0.1637 0.0097 0.3665 -0.2191 -0.1527 0.0007 0.0266 -0.0159 -0.0111 -0.0308 -0.0006 -0.4247 -0.0079 -0.4554 -0.0084 0.4082 0.0209 -0.0247 -0.0013 90. (0.00013) RY*( 3) F 4 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0052 -0.1962 0.1173 0.0818 0.0064 0.2423 -0.1448 -0.1009 -0.0116 -0.4385 0.2622 0.1827 0.5081 0.0094 -0.2807 -0.0052 0.2274 0.0042 0.0247 0.0013 0.4082 0.0209 91. (0.00007) RY*( 4) F 4 s( 12.16%)p 4.86( 59.05%)d 2.37( 28.79%) 92. (0.00007) RY*( 5) F 4 s( 7.43%)p 8.24( 61.16%)d 4.23( 31.41%) 93. (0.00007) RY*( 6) F 4 s( 3.04%)p20.75( 63.12%)d11.13( 33.84%) 94. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 95. (0.00003) RY*( 8) F 4 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 96. (0.00000) RY*( 9) F 4 s( 2.30%)p42.32( 97.52%)d 0.08( 0.18%) 97. (0.00000) RY*(10) F 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 98. (0.00000) RY*(11) F 4 s( 6.18%)p 9.39( 58.01%)d 5.79( 35.81%) 99. (0.00000) RY*(12) F 4 s( 1.61%)p60.84( 98.22%)d 0.10( 0.17%) 100. (0.00000) RY*(13) F 4 s( 25.86%)p 1.13( 29.24%)d 1.74( 44.90%) 101. (0.00000) RY*(14) F 4 s( 0.19%)p 7.36( 1.38%)d99.99( 98.43%) 102. (0.00000) RY*(15) F 4 s( 16.09%)p 3.46( 55.75%)d 1.75( 28.16%) 103. (0.00000) RY*(16) F 4 s( 0.20%)p 7.05( 1.44%)d99.99( 98.36%) 104. (0.00000) RY*(17) F 4 s( 1.11%)p81.79( 90.85%)d 7.23( 8.03%) 105. (0.00000) RY*(18) F 4 s( 0.18%)p 7.79( 1.42%)d99.99( 98.39%) 106. (0.00001) RY*(19) F 4 s( 73.07%)p 0.10( 7.18%)d 0.27( 19.75%) 107. (0.00000) RY*(20) F 4 s( 0.00%)p 1.00( 1.35%)d73.08( 98.65%) 108. (0.00000) RY*(21) F 4 s( 5.55%)p10.62( 58.89%)d 6.41( 35.56%) 109. (0.00000) RY*(22) F 4 s( 0.01%)p99.91( 1.40%)d99.99( 98.58%) 110. (0.00039) RY*( 1) F 5 s( 45.02%)p 1.06( 47.60%)d 0.16( 7.38%) 0.0000 0.0034 -0.2725 0.6131 -0.0010 0.0031 -0.3190 -0.2261 0.0758 -0.0031 0.3190 0.2261 -0.0758 0.0031 -0.3190 -0.2261 0.0758 0.1465 -0.0560 -0.1465 0.0560 0.1465 -0.0560 -0.0000 -0.0000 0.0000 0.0000 111. (0.00013) RY*( 2) F 5 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0104 0.3930 -0.2350 -0.1637 0.0097 0.3665 -0.2191 -0.1527 -0.0007 -0.0266 0.0159 0.0111 0.0308 0.0006 -0.4247 -0.0079 -0.4554 -0.0084 -0.4082 -0.0209 0.0247 0.0013 112. (0.00013) RY*( 3) F 5 s( 0.00%)p 1.00( 44.34%)d 1.26( 55.66%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0052 0.1962 -0.1173 -0.0818 -0.0064 -0.2423 0.1448 0.1009 -0.0116 -0.4385 0.2622 0.1827 0.5081 0.0094 0.2807 0.0052 -0.2274 -0.0042 0.0247 0.0013 0.4082 0.0209 113. (0.00007) RY*( 4) F 5 s( 12.16%)p 4.86( 59.05%)d 2.37( 28.79%) 114. (0.00007) RY*( 5) F 5 s( 7.43%)p 8.24( 61.16%)d 4.23( 31.41%) 115. (0.00007) RY*( 6) F 5 s( 3.04%)p20.75( 63.12%)d11.13( 33.84%) 116. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 117. (0.00003) RY*( 8) F 5 s( 0.00%)p 1.00( 38.98%)d 1.57( 61.02%) 118. (0.00000) RY*( 9) F 5 s( 2.30%)p42.32( 97.52%)d 0.08( 0.18%) 119. (0.00000) RY*(10) F 5 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 120. (0.00000) RY*(11) F 5 s( 6.18%)p 9.39( 58.01%)d 5.79( 35.81%) 121. (0.00000) RY*(12) F 5 s( 1.61%)p60.84( 98.22%)d 0.10( 0.17%) 122. (0.00000) RY*(13) F 5 s( 25.86%)p 1.13( 29.24%)d 1.74( 44.90%) 123. (0.00000) RY*(14) F 5 s( 0.19%)p 7.36( 1.38%)d99.99( 98.43%) 124. (0.00000) RY*(15) F 5 s( 16.09%)p 3.46( 55.75%)d 1.75( 28.16%) 125. (0.00000) RY*(16) F 5 s( 0.20%)p 7.05( 1.44%)d99.99( 98.36%) 126. (0.00000) RY*(17) F 5 s( 1.11%)p81.79( 90.85%)d 7.23( 8.03%) 127. (0.00000) RY*(18) F 5 s( 0.18%)p 7.79( 1.42%)d99.99( 98.39%) 128. (0.00001) RY*(19) F 5 s( 73.07%)p 0.10( 7.18%)d 0.27( 19.75%) 129. (0.00000) RY*(20) F 5 s( 0.00%)p 1.00( 1.35%)d73.08( 98.65%) 130. (0.00000) RY*(21) F 5 s( 5.55%)p10.62( 58.89%)d 6.41( 35.56%) 131. (0.00000) RY*(22) F 5 s( 0.01%)p99.91( 1.40%)d99.99( 98.58%) 132. (0.07567) BD*( 1) B 1 - F 2 ( 82.98%) 0.9109* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 0.4982 0.0177 -0.0076 -0.0000 0.4982 0.0177 -0.0076 -0.0000 0.4982 0.0177 -0.0076 -0.0000 0.0373 -0.0054 0.0373 -0.0054 0.0373 -0.0054 0.0000 -0.0000 -0.0000 0.0000 ( 17.02%) -0.4126* F 2 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 -0.4582 0.0064 -0.0023 0.0013 -0.4582 0.0064 -0.0023 0.0013 -0.4582 0.0064 -0.0023 0.0013 0.0210 0.0005 0.0210 0.0005 0.0210 0.0005 0.0000 0.0000 0.0000 0.0000 133. (0.07567) BD*( 1) B 1 - F 3 ( 82.98%) 0.9109* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.4982 -0.0177 0.0076 0.0000 0.4982 0.0177 -0.0076 -0.0000 0.0373 -0.0054 -0.0373 0.0054 -0.0373 0.0054 0.0000 0.0000 -0.0000 -0.0000 ( 17.02%) -0.4126* F 3 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 0.4582 -0.0064 0.0023 -0.0013 0.4582 -0.0064 0.0023 -0.0013 -0.4582 0.0064 -0.0023 0.0013 0.0210 0.0005 -0.0210 -0.0005 -0.0210 -0.0005 0.0000 0.0000 0.0000 -0.0000 134. (0.07567) BD*( 1) B 1 - F 4 ( 82.98%) 0.9109* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 0.4982 0.0177 -0.0076 -0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.0373 0.0054 -0.0373 0.0054 0.0373 -0.0054 0.0000 0.0000 -0.0000 0.0000 ( 17.02%) -0.4126* F 4 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 -0.4582 0.0064 -0.0023 0.0013 0.4582 -0.0064 0.0023 -0.0013 0.4582 -0.0064 0.0023 -0.0013 -0.0210 -0.0005 -0.0210 -0.0005 0.0210 0.0005 0.0000 0.0000 0.0000 -0.0000 135. (0.07567) BD*( 1) B 1 - F 5 ( 82.98%) 0.9109* B 1 s( 25.00%)p 2.98( 74.57%)d 0.02( 0.43%) -0.0000 0.5000 0.0015 -0.0000 0.0000 -0.4982 -0.0177 0.0076 0.0000 0.4982 0.0177 -0.0076 -0.0000 -0.4982 -0.0177 0.0076 0.0000 -0.0373 0.0054 0.0373 -0.0054 -0.0373 0.0054 0.0000 -0.0000 -0.0000 0.0000 ( 17.02%) -0.4126* F 5 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) 0.0000 0.6070 0.0112 0.0027 -0.0000 0.4582 -0.0064 0.0023 -0.0013 -0.4582 0.0064 -0.0023 0.0013 0.4582 -0.0064 0.0023 -0.0013 -0.0210 -0.0005 0.0210 0.0005 -0.0210 -0.0005 0.0000 0.0000 -0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 10. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 90.3 134.8 -- -- -- -- 12. LP ( 3) F 2 -- -- 35.3 224.4 -- -- -- -- 13. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 89.7 134.8 -- -- -- -- 15. LP ( 3) F 3 -- -- 35.3 44.4 -- -- -- -- 16. LP ( 1) F 4 -- -- 125.3 315.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.3 45.2 -- -- -- -- 18. LP ( 3) F 4 -- -- 35.3 315.6 -- -- -- -- 19. LP ( 1) F 5 -- -- 125.3 135.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 89.7 45.2 -- -- -- -- 21. LP ( 3) F 5 -- -- 35.3 135.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 6. CR ( 1) F 2 / 22. RY*( 1) B 1 0.80 25.71 0.129 6. CR ( 1) F 2 / 23. RY*( 2) B 1 0.80 25.71 0.129 6. CR ( 1) F 2 / 24. RY*( 3) B 1 0.80 25.71 0.129 7. CR ( 1) F 3 / 22. RY*( 1) B 1 0.80 25.71 0.129 7. CR ( 1) F 3 / 23. RY*( 2) B 1 0.80 25.71 0.129 7. CR ( 1) F 3 / 24. RY*( 3) B 1 0.80 25.71 0.129 8. CR ( 1) F 4 / 22. RY*( 1) B 1 0.80 25.71 0.129 8. CR ( 1) F 4 / 23. RY*( 2) B 1 0.80 25.71 0.129 8. CR ( 1) F 4 / 24. RY*( 3) B 1 0.80 25.71 0.129 9. CR ( 1) F 5 / 22. RY*( 1) B 1 0.80 25.71 0.129 9. CR ( 1) F 5 / 23. RY*( 2) B 1 0.80 25.71 0.129 9. CR ( 1) F 5 / 24. RY*( 3) B 1 0.80 25.71 0.129 10. LP ( 1) F 2 / 22. RY*( 1) B 1 3.00 2.36 0.075 10. LP ( 1) F 2 / 23. RY*( 2) B 1 3.00 2.36 0.075 10. LP ( 1) F 2 / 24. RY*( 3) B 1 3.00 2.36 0.075 10. LP ( 1) F 2 / 30. RY*( 9) B 1 0.62 2.06 0.032 11. LP ( 2) F 2 / 22. RY*( 1) B 1 0.73 1.76 0.032 11. LP ( 2) F 2 / 23. RY*( 2) B 1 0.74 1.76 0.032 11. LP ( 2) F 2 / 28. RY*( 7) B 1 0.75 2.66 0.040 11. LP ( 2) F 2 /134. BD*( 1) B 1 - F 4 8.65 0.81 0.075 11. LP ( 2) F 2 /135. BD*( 1) B 1 - F 5 8.78 0.81 0.076 12. LP ( 3) F 2 / 24. RY*( 3) B 1 0.98 1.76 0.037 12. LP ( 3) F 2 / 29. RY*( 8) B 1 0.75 2.66 0.040 12. LP ( 3) F 2 /133. BD*( 1) B 1 - F 3 11.62 0.81 0.087 12. LP ( 3) F 2 /134. BD*( 1) B 1 - F 4 2.97 0.81 0.044 12. LP ( 3) F 2 /135. BD*( 1) B 1 - F 5 2.84 0.81 0.043 13. LP ( 1) F 3 / 22. RY*( 1) B 1 3.00 2.36 0.075 13. LP ( 1) F 3 / 23. RY*( 2) B 1 3.00 2.36 0.075 13. LP ( 1) F 3 / 24. RY*( 3) B 1 3.00 2.36 0.075 13. LP ( 1) F 3 / 30. RY*( 9) B 1 0.62 2.06 0.032 14. LP ( 2) F 3 / 22. RY*( 1) B 1 0.73 1.76 0.032 14. LP ( 2) F 3 / 23. RY*( 2) B 1 0.74 1.76 0.032 14. LP ( 2) F 3 / 28. RY*( 7) B 1 0.75 2.66 0.040 14. LP ( 2) F 3 /134. BD*( 1) B 1 - F 4 8.78 0.81 0.076 14. LP ( 2) F 3 /135. BD*( 1) B 1 - F 5 8.65 0.81 0.075 15. LP ( 3) F 3 / 24. RY*( 3) B 1 0.98 1.76 0.037 15. LP ( 3) F 3 / 29. RY*( 8) B 1 0.75 2.66 0.040 15. LP ( 3) F 3 /132. BD*( 1) B 1 - F 2 11.62 0.81 0.087 15. LP ( 3) F 3 /134. BD*( 1) B 1 - F 4 2.84 0.81 0.043 15. LP ( 3) F 3 /135. BD*( 1) B 1 - F 5 2.97 0.81 0.044 16. LP ( 1) F 4 / 22. RY*( 1) B 1 3.00 2.36 0.075 16. LP ( 1) F 4 / 23. RY*( 2) B 1 3.00 2.36 0.075 16. LP ( 1) F 4 / 24. RY*( 3) B 1 3.00 2.36 0.075 16. LP ( 1) F 4 / 30. RY*( 9) B 1 0.62 2.06 0.032 17. LP ( 2) F 4 / 22. RY*( 1) B 1 0.73 1.76 0.032 17. LP ( 2) F 4 / 23. RY*( 2) B 1 0.74 1.76 0.032 17. LP ( 2) F 4 / 28. RY*( 7) B 1 0.75 2.66 0.040 17. LP ( 2) F 4 /132. BD*( 1) B 1 - F 2 8.65 0.81 0.075 17. LP ( 2) F 4 /133. BD*( 1) B 1 - F 3 8.78 0.81 0.076 18. LP ( 3) F 4 / 24. RY*( 3) B 1 0.98 1.76 0.037 18. LP ( 3) F 4 / 29. RY*( 8) B 1 0.75 2.66 0.040 18. LP ( 3) F 4 /132. BD*( 1) B 1 - F 2 2.97 0.81 0.044 18. LP ( 3) F 4 /133. BD*( 1) B 1 - F 3 2.84 0.81 0.043 18. LP ( 3) F 4 /135. BD*( 1) B 1 - F 5 11.62 0.81 0.087 19. LP ( 1) F 5 / 22. RY*( 1) B 1 3.00 2.36 0.075 19. LP ( 1) F 5 / 23. RY*( 2) B 1 3.00 2.36 0.075 19. LP ( 1) F 5 / 24. RY*( 3) B 1 3.00 2.36 0.075 19. LP ( 1) F 5 / 30. RY*( 9) B 1 0.62 2.06 0.032 20. LP ( 2) F 5 / 22. RY*( 1) B 1 0.73 1.76 0.032 20. LP ( 2) F 5 / 23. RY*( 2) B 1 0.74 1.76 0.032 20. LP ( 2) F 5 / 28. RY*( 7) B 1 0.75 2.66 0.040 20. LP ( 2) F 5 /132. BD*( 1) B 1 - F 2 8.78 0.81 0.076 20. LP ( 2) F 5 /133. BD*( 1) B 1 - F 3 8.65 0.81 0.075 21. LP ( 3) F 5 / 24. RY*( 3) B 1 0.98 1.76 0.037 21. LP ( 3) F 5 / 29. RY*( 8) B 1 0.75 2.66 0.040 21. LP ( 3) F 5 /132. BD*( 1) B 1 - F 2 2.84 0.81 0.043 21. LP ( 3) F 5 /133. BD*( 1) B 1 - F 3 2.97 0.81 0.044 21. LP ( 3) F 5 /134. BD*( 1) B 1 - F 4 11.62 0.81 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BF4) 1. BD ( 1) B 1 - F 2 1.99920 -0.77121 2. BD ( 1) B 1 - F 3 1.99920 -0.77121 3. BD ( 1) B 1 - F 4 1.99920 -0.77121 4. BD ( 1) B 1 - F 5 1.99920 -0.77121 5. CR ( 1) B 1 1.99995 -6.60292 6. CR ( 1) F 2 1.99992 -24.13876 22(v),23(v),24(v) 7. CR ( 1) F 3 1.99992 -24.13876 22(v),23(v),24(v) 8. CR ( 1) F 4 1.99992 -24.13876 22(v),23(v),24(v) 9. CR ( 1) F 5 1.99992 -24.13876 22(v),23(v),24(v) 10. LP ( 1) F 2 1.99279 -0.78802 22(v),23(v),24(v),30(v) 11. LP ( 2) F 2 1.95973 -0.18661 135(v),134(v),28(v),23(v) 22(v) 12. LP ( 3) F 2 1.95973 -0.18661 133(v),134(v),135(v),24(v) 29(v) 13. LP ( 1) F 3 1.99279 -0.78802 22(v),23(v),24(v),30(v) 14. LP ( 2) F 3 1.95973 -0.18661 134(v),135(v),28(v),23(v) 22(v) 15. LP ( 3) F 3 1.95973 -0.18661 132(v),135(v),134(v),24(v) 29(v) 16. LP ( 1) F 4 1.99279 -0.78802 22(v),23(v),24(v),30(v) 17. LP ( 2) F 4 1.95973 -0.18661 133(v),132(v),28(v),23(v) 22(v) 18. LP ( 3) F 4 1.95973 -0.18661 135(v),132(v),133(v),24(v) 29(v) 19. LP ( 1) F 5 1.99279 -0.78802 22(v),23(v),24(v),30(v) 20. LP ( 2) F 5 1.95973 -0.18661 132(v),133(v),28(v),23(v) 22(v) 21. LP ( 3) F 5 1.95973 -0.18661 134(v),133(v),132(v),24(v) 29(v) 22. RY*( 1) B 1 0.01152 1.56910 23. RY*( 2) B 1 0.01152 1.56910 24. RY*( 3) B 1 0.01152 1.56910 25. RY*( 4) B 1 0.00240 2.39189 26. RY*( 5) B 1 0.00240 2.39189 27. RY*( 6) B 1 0.00240 2.39189 28. RY*( 7) B 1 0.00213 2.47035 29. RY*( 8) B 1 0.00213 2.47035 30. RY*( 9) B 1 0.00210 1.26709 31. RY*( 10) B 1 0.00000 4.98213 32. RY*( 11) B 1 0.00001 0.80445 33. RY*( 12) B 1 0.00000 1.12578 34. RY*( 13) B 1 0.00001 0.80445 35. RY*( 14) B 1 0.00000 1.29688 36. RY*( 15) B 1 0.00000 1.12579 37. RY*( 16) B 1 0.00000 1.29688 38. RY*( 17) B 1 0.00000 8.90615 39. RY*( 18) B 1 0.00000 1.29687 40. RY*( 19) B 1 0.00001 0.80445 41. RY*( 20) B 1 0.00000 1.52361 42. RY*( 21) B 1 0.00000 1.12578 43. RY*( 22) B 1 0.00000 1.52361 44. RY*( 1) F 2 0.00039 2.88958 45. RY*( 2) F 2 0.00013 1.49010 46. RY*( 3) F 2 0.00013 1.49010 47. RY*( 4) F 2 0.00007 1.64026 48. RY*( 5) F 2 0.00007 1.86576 49. RY*( 6) F 2 0.00007 2.07452 50. RY*( 7) F 2 0.00003 1.97513 51. RY*( 8) F 2 0.00003 1.97513 52. RY*( 9) F 2 0.00000 6.34974 53. RY*( 10) F 2 0.00000 66.84749 54. RY*( 11) F 2 0.00000 1.79643 55. RY*( 12) F 2 0.00000 6.37449 56. RY*( 13) F 2 0.00000 2.20549 57. RY*( 14) F 2 0.00000 9.12232 58. RY*( 15) F 2 0.00000 2.12014 59. RY*( 16) F 2 0.00000 9.10919 60. RY*( 17) F 2 0.00000 5.91772 61. RY*( 18) F 2 0.00000 9.11469 62. RY*( 19) F 2 0.00001 2.00560 63. RY*( 20) F 2 0.00000 9.15153 64. RY*( 21) F 2 0.00000 1.87523 65. RY*( 22) F 2 0.00000 9.14824 66. RY*( 1) F 3 0.00039 2.88958 67. RY*( 2) F 3 0.00013 1.49010 68. RY*( 3) F 3 0.00013 1.49010 69. RY*( 4) F 3 0.00007 1.64026 70. RY*( 5) F 3 0.00007 1.86576 71. RY*( 6) F 3 0.00007 2.07452 72. RY*( 7) F 3 0.00003 1.97513 73. RY*( 8) F 3 0.00003 1.97513 74. RY*( 9) F 3 0.00000 6.34974 75. RY*( 10) F 3 0.00000 66.84749 76. RY*( 11) F 3 0.00000 1.79643 77. RY*( 12) F 3 0.00000 6.37449 78. RY*( 13) F 3 0.00000 2.20549 79. RY*( 14) F 3 0.00000 9.12232 80. RY*( 15) F 3 0.00000 2.12014 81. RY*( 16) F 3 0.00000 9.10919 82. RY*( 17) F 3 0.00000 5.91772 83. RY*( 18) F 3 0.00000 9.11469 84. RY*( 19) F 3 0.00001 2.00560 85. RY*( 20) F 3 0.00000 9.15153 86. RY*( 21) F 3 0.00000 1.87523 87. RY*( 22) F 3 0.00000 9.14824 88. RY*( 1) F 4 0.00039 2.88958 89. RY*( 2) F 4 0.00013 1.49010 90. RY*( 3) F 4 0.00013 1.49010 91. RY*( 4) F 4 0.00007 1.64026 92. RY*( 5) F 4 0.00007 1.86576 93. RY*( 6) F 4 0.00007 2.07452 94. RY*( 7) F 4 0.00003 1.97513 95. RY*( 8) F 4 0.00003 1.97513 96. RY*( 9) F 4 0.00000 6.34974 97. RY*( 10) F 4 0.00000 66.84749 98. RY*( 11) F 4 0.00000 1.79643 99. RY*( 12) F 4 0.00000 6.37449 100. RY*( 13) F 4 0.00000 2.20549 101. RY*( 14) F 4 0.00000 9.12232 102. RY*( 15) F 4 0.00000 2.12014 103. RY*( 16) F 4 0.00000 9.10919 104. RY*( 17) F 4 0.00000 5.91772 105. RY*( 18) F 4 0.00000 9.11469 106. RY*( 19) F 4 0.00001 2.00560 107. RY*( 20) F 4 0.00000 9.15153 108. RY*( 21) F 4 0.00000 1.87523 109. RY*( 22) F 4 0.00000 9.14824 110. RY*( 1) F 5 0.00039 2.88958 111. RY*( 2) F 5 0.00013 1.49010 112. RY*( 3) F 5 0.00013 1.49010 113. RY*( 4) F 5 0.00007 1.64026 114. RY*( 5) F 5 0.00007 1.86576 115. RY*( 6) F 5 0.00007 2.07452 116. RY*( 7) F 5 0.00003 1.97513 117. RY*( 8) F 5 0.00003 1.97513 118. RY*( 9) F 5 0.00000 6.34974 119. RY*( 10) F 5 0.00000 66.84749 120. RY*( 11) F 5 0.00000 1.79643 121. RY*( 12) F 5 0.00000 6.37449 122. RY*( 13) F 5 0.00000 2.20549 123. RY*( 14) F 5 0.00000 9.12232 124. RY*( 15) F 5 0.00000 2.12014 125. RY*( 16) F 5 0.00000 9.10919 126. RY*( 17) F 5 0.00000 5.91772 127. RY*( 18) F 5 0.00000 9.11469 128. RY*( 19) F 5 0.00001 2.00560 129. RY*( 20) F 5 0.00000 9.15153 130. RY*( 21) F 5 0.00000 1.87523 131. RY*( 22) F 5 0.00000 9.14824 132. BD*( 1) B 1 - F 2 0.07567 0.61962 133. BD*( 1) B 1 - F 3 0.07567 0.61962 134. BD*( 1) B 1 - F 4 0.07567 0.61962 135. BD*( 1) B 1 - F 5 0.07567 0.61962 ------------------------------- Total Lewis 41.64544 ( 99.1558%) Valence non-Lewis 0.30268 ( 0.7207%) Rydberg non-Lewis 0.05188 ( 0.1235%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\B1F4(1-)\ESSELMAN\21-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\BF4(-1) tetrafluoroborate\\-1,1\B\F,1,1.410138773\F,1,1.410138773,2,109.471220 63\F,1,1.410138773,2,109.47122063,3,-120.,0\F,1,1.410138773,2,109.4712 2063,3,120.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-424.6936556\RMS D=1.795e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1), 4C3(F1)]\\@ The archive entry for this job was punched. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 1 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 18:32:09 2026.