Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485853/Gau-16583.inp" -scrdir="/scratch/webmo-13362/485853/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16584. 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 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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; --- BF3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.31778 B2 1.31778 B3 1.31778 A1 120.00001 A2 120.00001 D1 180. 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 1.317783 3 9 0 1.141234 0.000000 -0.658892 4 9 0 -1.141234 0.000000 -0.658892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.317783 0.000000 3 F 1.317784 2.282468 0.000000 4 F 1.317784 2.282468 2.282468 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 -0.000000 1.317783 0.000000 3 9 0 1.141234 -0.658892 0.000000 4 9 0 -1.141234 -0.658892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2122362 10.2122362 5.1061181 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.5496121027 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 4.71D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2566678. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -324.553240120 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.73012 -24.73011 -24.73011 -6.91297 -1.26191 Alpha occ. eigenvalues -- -1.22376 -1.22376 -0.59712 -0.55890 -0.55890 Alpha occ. eigenvalues -- -0.52068 -0.45539 -0.45539 -0.44515 -0.44515 Alpha occ. eigenvalues -- -0.41409 Alpha virt. eigenvalues -- 0.03592 0.09056 0.25017 0.25017 0.36100 Alpha virt. eigenvalues -- 0.50322 0.50322 0.52937 1.05728 1.05728 Alpha virt. eigenvalues -- 1.06505 1.10279 1.10279 1.27165 1.27165 Alpha virt. eigenvalues -- 1.30145 1.30189 1.30189 1.38243 1.39188 Alpha virt. eigenvalues -- 1.58447 1.58447 1.76889 1.79051 1.79051 Alpha virt. eigenvalues -- 1.79485 1.79485 1.81549 1.86924 1.86924 Alpha virt. eigenvalues -- 1.93036 2.00974 2.12092 2.48140 2.48140 Alpha virt. eigenvalues -- 2.83773 2.83773 3.06016 3.06016 3.34411 Alpha virt. eigenvalues -- 3.52138 4.42642 4.44427 4.44427 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -24.73012 -24.73011 -24.73011 -6.91297 -1.26191 1 1 B 1S 0.00010 -0.00000 0.00000 0.99305 -0.10714 2 2S 0.00195 -0.00000 0.00000 0.05498 0.13597 3 2PX 0.00000 0.00000 0.00112 0.00000 0.00000 4 2PY 0.00000 0.00112 0.00000 0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00157 0.00000 0.00000 -0.00619 0.02204 7 3PX 0.00000 0.00000 -0.00135 0.00000 0.00000 8 3PY -0.00000 -0.00135 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00041 -0.00032 0.00000 -0.00708 0.00221 11 4YY 0.00041 0.00032 0.00000 -0.00708 0.00221 12 4ZZ -0.00036 0.00000 0.00000 -0.01070 -0.02206 13 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.57331 0.81069 0.00000 -0.00008 -0.12625 17 2S 0.01147 0.01559 0.00000 0.00168 0.28662 18 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 19 2PY -0.00044 -0.00054 0.00000 -0.00085 -0.06081 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00842 0.01369 0.00000 -0.00595 0.24711 22 3PX 0.00000 0.00000 0.00017 0.00000 0.00000 23 3PY 0.00071 0.00042 0.00000 0.00330 -0.03141 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00460 -0.00683 0.00000 0.00079 0.00617 26 4YY -0.00512 -0.00725 0.00000 0.00086 0.02247 27 4ZZ -0.00449 -0.00690 0.00000 0.00097 0.00777 28 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.57331 -0.40534 0.70208 -0.00008 -0.12625 32 2S 0.01147 -0.00779 0.01350 0.00168 0.28662 33 2PX -0.00038 0.00022 -0.00042 -0.00074 -0.05267 34 2PY 0.00022 -0.00016 0.00022 0.00043 0.03041 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00842 -0.00684 0.01185 -0.00595 0.24711 37 3PX 0.00062 -0.00011 0.00036 0.00286 -0.02720 38 3PY -0.00036 0.00024 -0.00011 -0.00165 0.01571 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00499 0.00363 -0.00616 0.00085 0.01840 41 4YY -0.00473 0.00341 -0.00604 0.00081 0.01024 42 4ZZ -0.00449 0.00345 -0.00597 0.00097 0.00777 43 4XY 0.00026 -0.00007 0.00021 -0.00004 -0.00815 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.57331 -0.40534 -0.70208 -0.00008 -0.12625 47 2S 0.01147 -0.00779 -0.01350 0.00168 0.28662 48 2PX 0.00038 -0.00022 -0.00042 0.00074 0.05267 49 2PY 0.00022 -0.00016 -0.00022 0.00043 0.03041 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00842 -0.00684 -0.01185 -0.00595 0.24711 52 3PX -0.00062 0.00011 0.00036 -0.00286 0.02720 53 3PY -0.00036 0.00024 0.00011 -0.00165 0.01571 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00499 0.00363 0.00616 0.00085 0.01840 56 4YY -0.00473 0.00341 0.00604 0.00081 0.01024 57 4ZZ -0.00449 0.00345 0.00597 0.00097 0.00777 58 4XY -0.00026 0.00007 0.00021 0.00004 0.00815 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -1.22376 -1.22376 -0.59712 -0.55890 -0.55890 1 1 B 1S 0.00000 -0.00000 0.15366 0.00000 0.00000 2 2S 0.00000 0.00000 -0.29126 0.00000 -0.00000 3 2PX 0.15605 0.00000 0.00000 0.32980 0.00000 4 2PY 0.00000 0.15605 0.00000 0.00000 -0.32980 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.06515 0.00000 0.00000 7 3PX -0.00304 0.00000 0.00000 0.01472 0.00000 8 3PY 0.00000 -0.00304 0.00000 0.00000 -0.01472 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.03364 0.00392 0.00000 0.02063 11 4YY 0.00000 0.03364 0.00392 0.00000 -0.02063 12 4ZZ 0.00000 -0.00000 0.01758 0.00000 0.00000 13 4XY -0.03884 0.00000 0.00000 -0.02382 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 -0.18704 -0.04819 0.00000 -0.04820 17 2S 0.00000 0.42867 0.09789 0.00000 0.07824 18 2PX 0.01076 0.00000 0.00000 0.22447 0.00000 19 2PY 0.00000 -0.07313 0.31699 0.00000 0.42581 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.34969 0.18206 0.00000 0.25635 22 3PX 0.00491 0.00000 0.00000 0.14623 0.00000 23 3PY 0.00000 -0.01175 0.19348 0.00000 0.22096 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.01177 -0.00033 0.00000 -0.00993 26 4YY 0.00000 0.01957 -0.02444 0.00000 -0.02566 27 4ZZ 0.00000 0.01234 -0.00133 0.00000 -0.00737 28 4XY -0.00389 0.00000 0.00000 -0.01379 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S -0.16198 0.09352 -0.04819 0.04174 0.02410 32 2S 0.37124 -0.21433 0.09789 -0.06775 -0.03912 33 2PX -0.05216 0.03633 0.27452 -0.26324 -0.28158 34 2PY 0.03633 -0.01021 -0.15849 0.28158 -0.06190 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.30284 -0.17485 0.18206 -0.22201 -0.12818 37 3PX -0.00758 0.00722 0.16756 -0.12916 -0.15900 38 3PY 0.00722 0.00075 -0.09674 0.15900 -0.05443 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01380 -0.01134 -0.01841 0.01365 0.01982 41 4YY 0.01334 -0.00434 -0.00636 0.01717 -0.00202 42 4ZZ 0.01069 -0.00617 -0.00133 0.00638 0.00368 43 4XY -0.00435 0.00027 0.01205 -0.01026 0.00204 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.16198 0.09352 -0.04819 -0.04174 0.02410 47 2S -0.37124 -0.21433 0.09789 0.06775 -0.03912 48 2PX -0.05216 -0.03633 -0.27452 -0.26324 0.28158 49 2PY -0.03633 -0.01021 -0.15849 -0.28158 -0.06190 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.30284 -0.17485 0.18206 0.22201 -0.12818 52 3PX -0.00758 -0.00722 -0.16756 -0.12916 0.15900 53 3PY -0.00722 0.00075 -0.09674 -0.15900 -0.05443 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.01380 -0.01134 -0.01841 -0.01365 0.01982 56 4YY -0.01334 -0.00434 -0.00636 -0.01717 -0.00202 57 4ZZ -0.01069 -0.00617 -0.00133 -0.00638 0.00368 58 4XY -0.00435 -0.00027 -0.01205 -0.01026 -0.00204 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--O (E')--O (E')--O (E")--O (E")--O Eigenvalues -- -0.52068 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-0.00130 -0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 55 4XX -0.00000 0.00000 0.00004 -0.00000 0.00000 56 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 58 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 60 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 36 37 38 39 40 36 3S 0.56978 37 3PX 0.00000 0.26639 38 3PY 0.00000 -0.00000 0.34322 39 3PZ 0.00000 0.00000 -0.00000 0.38236 40 4XX 0.00183 0.00000 0.00000 0.00000 0.00381 41 4YY 0.00273 0.00000 0.00000 0.00000 0.00046 42 4ZZ 0.00497 0.00000 0.00000 0.00000 0.00046 43 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 F 1S -0.00000 0.00001 0.00000 -0.00000 -0.00000 47 2S 0.00003 -0.00011 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00130 0.00000 0.00000 0.00004 49 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00017 0.00000 51 3S -0.00007 -0.00488 -0.00000 -0.00000 -0.00005 52 3PX -0.00488 -0.00698 -0.00000 0.00000 0.00097 53 3PY 0.00000 0.00000 -0.00004 -0.00000 -0.00000 54 3PZ -0.00000 0.00000 0.00000 -0.00218 0.00000 55 4XX -0.00005 0.00097 -0.00000 0.00000 0.00007 56 4YY 0.00004 0.00015 -0.00000 0.00000 -0.00000 57 4ZZ 0.00001 0.00010 -0.00000 -0.00000 0.00000 58 4XY -0.00000 -0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00209 42 4ZZ 0.00036 0.00085 43 4XY -0.00000 0.00000 0.00090 44 4XZ -0.00000 0.00000 -0.00000 0.00104 45 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00035 46 4 F 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 47 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 48 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 49 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 51 3S 0.00004 0.00001 -0.00000 0.00000 0.00000 52 3PX 0.00015 0.00010 -0.00000 0.00000 -0.00000 53 3PY -0.00000 -0.00000 0.00001 -0.00000 -0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 57 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 46 47 48 49 50 46 4 F 1S 2.08292 47 2S -0.05162 0.56474 48 2PX 0.00000 0.00000 0.76455 49 2PY 0.00000 0.00000 0.00000 0.83420 50 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.81788 51 3S -0.03494 0.39389 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.22366 0.00000 -0.00000 53 3PY 0.00000 0.00000 0.00000 0.26627 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.27899 55 4XX -0.00057 0.00832 0.00000 0.00000 0.00000 56 4YY -0.00052 0.00642 0.00000 0.00000 0.00000 57 4ZZ -0.00051 0.00612 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.56978 52 3PX 0.00000 0.26639 53 3PY 0.00000 0.00000 0.34322 54 3PZ 0.00000 0.00000 0.00000 0.38236 55 4XX 0.00183 0.00000 0.00000 0.00000 0.00381 56 4YY 0.00273 0.00000 0.00000 0.00000 0.00046 57 4ZZ 0.00497 0.00000 0.00000 0.00000 0.00046 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00209 57 4ZZ 0.00036 0.00085 58 4XY -0.00000 0.00000 0.00090 59 4XZ -0.00000 0.00000 0.00000 0.00104 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 Gross orbital populations: 1 1 1 B 1S 1.99201 2 2S 0.48566 3 2PX 0.52135 4 2PY 0.52135 5 2PZ 0.27820 6 3S 0.06320 7 3PX 0.08239 8 3PY 0.08239 9 3PZ 0.14907 10 4XX 0.03676 11 4YY 0.03676 12 4ZZ -0.02681 13 4XY 0.07799 14 4XZ 0.02674 15 4YZ 0.02674 16 2 F 1S 1.99300 17 2S 0.95835 18 2PX 1.17821 19 2PY 1.03635 20 2PZ 1.12025 21 3S 0.87722 22 3PX 0.71106 23 3PY 0.54998 24 3PZ 0.71520 25 4XX 0.01492 26 4YY 0.03684 27 4ZZ 0.01615 28 4XY 0.00357 29 4XZ 0.00005 30 4YZ 0.00425 31 3 F 1S 1.99300 32 2S 0.95835 33 2PX 1.07181 34 2PY 1.14275 35 2PZ 1.12025 36 3S 0.87722 37 3PX 0.59025 38 3PY 0.67079 39 3PZ 0.71520 40 4XX 0.03110 41 4YY 0.02014 42 4ZZ 0.01615 43 4XY 0.00409 44 4XZ 0.00320 45 4YZ 0.00110 46 4 F 1S 1.99300 47 2S 0.95835 48 2PX 1.07181 49 2PY 1.14275 50 2PZ 1.12025 51 3S 0.87722 52 3PX 0.59025 53 3PY 0.67079 54 3PZ 0.71520 55 4XX 0.03110 56 4YY 0.02014 57 4ZZ 0.01615 58 4XY 0.00409 59 4XZ 0.00320 60 4YZ 0.00110 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.127886 0.408639 0.408639 0.408639 2 F 0.408639 8.847688 -0.020464 -0.020464 3 F 0.408639 -0.020464 8.847688 -0.020464 4 F 0.408639 -0.020464 -0.020464 8.847688 Mulliken charges: 1 1 B 0.646198 2 F -0.215399 3 F -0.215399 4 F -0.215399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.646198 2 F -0.215399 3 F -0.215399 4 F -0.215399 Electronic spatial extent (au): = 211.5104 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= -20.9453 YY= -20.9453 ZZ= -17.3906 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1849 YY= -1.1849 ZZ= 2.3698 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.2985 ZZZ= -0.0000 XYY= 0.0000 XXY= 1.2985 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.8054 YYYY= -86.8054 ZZZZ= -10.7028 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -28.9351 XXZZ= -16.0356 YYZZ= -16.0356 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.105496121027D+02 E-N=-9.933659717444D+02 KE= 3.223070005292D+02 Symmetry A1 KE= 2.032610361053D+02 Symmetry A2 KE= 6.484916148381D+00 Symmetry B1 KE= 1.010764501409D+02 Symmetry B2 KE= 1.148459813463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.730116 37.081395 2 (E')--O -24.730113 37.079241 3 (E')--O -24.730113 37.079241 4 (A1')--O -6.912967 10.801560 5 (A1')--O -1.261915 3.588557 6 (E')--O -1.223759 3.834683 7 (E')--O -1.223759 3.834683 8 (A1')--O -0.597116 3.099822 9 (E')--O -0.558901 2.933679 10 (E')--O -0.558901 2.933679 11 (A2")--O -0.520675 2.499841 12 (E')--O -0.455389 3.211580 13 (E')--O -0.455389 3.211580 14 (E")--O -0.445151 3.242458 15 (E")--O -0.445151 3.242458 16 (A2')--O -0.414087 3.479042 17 (A2")--V 0.035916 2.076932 18 (A1')--V 0.090560 1.914308 19 (E')--V 0.250172 1.658981 20 (E')--V 0.250172 1.658981 21 (A2")--V 0.361005 1.338937 22 (E')--V 0.503218 2.972613 23 (E')--V 0.503218 2.972613 24 (A1')--V 0.529374 3.055605 25 (E')--V 1.057285 3.570953 26 (E')--V 1.057285 3.570953 27 (A1')--V 1.065047 2.849006 28 (E")--V 1.102787 3.943037 29 (E")--V 1.102787 3.943037 30 (E")--V 1.271652 2.931132 31 (E")--V 1.271652 2.931132 32 (A2')--V 1.301450 4.499271 33 (E')--V 1.301890 3.498776 34 (E')--V 1.301890 3.498776 35 (A2")--V 1.382428 4.499612 36 (A1')--V 1.391882 3.492505 37 (E')--V 1.584471 4.028025 38 (E')--V 1.584471 4.028025 39 (A1')--V 1.768893 3.000316 40 (E')--V 1.790507 3.524099 41 (E')--V 1.790507 3.524099 42 (E")--V 1.794849 2.838381 43 (E")--V 1.794849 2.838381 44 (A1")--V 1.815493 2.826105 45 (E')--V 1.869237 3.294699 46 (E')--V 1.869237 3.294699 47 (A2')--V 1.930360 3.261898 48 (A1')--V 2.009735 3.460099 49 (A2")--V 2.120919 3.527880 50 (E")--V 2.481403 3.608460 51 (E")--V 2.481403 3.608460 52 (E')--V 2.837734 5.212564 53 (E')--V 2.837734 5.212564 54 (E')--V 3.060158 4.955538 55 (E')--V 3.060158 4.955538 56 (A1')--V 3.344112 6.873090 57 (A1')--V 3.521375 7.515818 58 (A1')--V 4.426421 11.460721 59 (E')--V 4.444271 12.508590 60 (E')--V 4.444271 12.508590 Total kinetic energy from orbitals= 3.223070005292D+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: BF3 Storage needed: 11124 in NPA, 14611 in NBO ( 104857488 available) GSVD: LWork= 566 too small for GESVD, short by 5169 words or 5169 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99996 -6.85880 2 B 1 S Val( 2S) 0.42636 0.06355 3 B 1 S Ryd( 4S) 0.00113 3.20289 4 B 1 S Ryd( 3S) 0.00000 0.71885 5 B 1 px Val( 2p) 0.36524 0.16268 6 B 1 px Ryd( 3p) 0.01227 0.42804 7 B 1 py Val( 2p) 0.36524 0.16268 8 B 1 py Ryd( 3p) 0.01227 0.42804 9 B 1 pz Val( 2p) 0.36464 -0.04661 10 B 1 pz Ryd( 3p) 0.00180 0.35403 11 B 1 dxy Ryd( 3d) 0.00397 2.17160 12 B 1 dxz Ryd( 3d) 0.00213 1.58901 13 B 1 dyz Ryd( 3d) 0.00213 1.58901 14 B 1 dx2y2 Ryd( 3d) 0.00397 2.17160 15 B 1 dz2 Ryd( 3d) 0.00027 1.85234 16 F 2 S Cor( 1S) 1.99995 -24.45989 17 F 2 S Val( 2S) 1.86868 -1.33568 18 F 2 S Ryd( 3S) 0.00037 2.46053 19 F 2 S Ryd( 4S) 0.00006 3.47067 20 F 2 px Val( 2p) 1.94029 -0.43072 21 F 2 px Ryd( 3p) 0.00004 1.40294 22 F 2 py Val( 2p) 1.78658 -0.47495 23 F 2 py Ryd( 3p) 0.00060 1.73647 24 F 2 pz Val( 2p) 1.87396 -0.43273 25 F 2 pz Ryd( 3p) 0.00018 1.27708 26 F 2 dxy Ryd( 3d) 0.00209 2.11223 27 F 2 dxz Ryd( 3d) 0.00003 1.81836 28 F 2 dyz Ryd( 3d) 0.00225 2.04419 29 F 2 dx2y2 Ryd( 3d) 0.00344 2.33225 30 F 2 dz2 Ryd( 3d) 0.00099 1.99319 31 F 3 S Cor( 1S) 1.99995 -24.45989 32 F 3 S Val( 2S) 1.86868 -1.33568 33 F 3 S Ryd( 3S) 0.00037 2.46053 34 F 3 S Ryd( 4S) 0.00006 3.47067 35 F 3 px Val( 2p) 1.82500 -0.46389 36 F 3 px Ryd( 3p) 0.00046 1.65309 37 F 3 py Val( 2p) 1.90186 -0.44177 38 F 3 py Ryd( 3p) 0.00018 1.48632 39 F 3 pz Val( 2p) 1.87396 -0.43273 40 F 3 pz Ryd( 3p) 0.00018 1.27708 41 F 3 dxy Ryd( 3d) 0.00311 2.27724 42 F 3 dxz Ryd( 3d) 0.00170 1.98773 43 F 3 dyz Ryd( 3d) 0.00059 1.87482 44 F 3 dx2y2 Ryd( 3d) 0.00243 2.16723 45 F 3 dz2 Ryd( 3d) 0.00099 1.99319 46 F 4 S Cor( 1S) 1.99995 -24.45989 47 F 4 S Val( 2S) 1.86868 -1.33568 48 F 4 S Ryd( 3S) 0.00037 2.46053 49 F 4 S Ryd( 4S) 0.00006 3.47067 50 F 4 px Val( 2p) 1.82500 -0.46389 51 F 4 px Ryd( 3p) 0.00046 1.65309 52 F 4 py Val( 2p) 1.90186 -0.44177 53 F 4 py Ryd( 3p) 0.00018 1.48632 54 F 4 pz Val( 2p) 1.87396 -0.43273 55 F 4 pz Ryd( 3p) 0.00018 1.27708 56 F 4 dxy Ryd( 3d) 0.00311 2.27724 57 F 4 dxz Ryd( 3d) 0.00170 1.98773 58 F 4 dyz Ryd( 3d) 0.00059 1.87482 59 F 4 dx2y2 Ryd( 3d) 0.00243 2.16723 60 F 4 dz2 Ryd( 3d) 0.00099 1.99319 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.43861 1.99996 1.52147 0.03996 3.56139 F 2 -0.47954 1.99995 7.46951 0.01007 9.47954 F 3 -0.47954 1.99995 7.46951 0.01007 9.47954 F 4 -0.47954 1.99995 7.46951 0.01007 9.47954 ======================================================================= * Total * -0.00000 7.99983 23.93001 0.07017 32.00000 Natural Population -------------------------------------------------------- Core 7.99983 ( 99.9978% of 8) Valence 23.93001 ( 99.7084% of 24) Natural Minimal Basis 31.92983 ( 99.7807% of 32) Natural Rydberg Basis 0.07017 ( 0.2193% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.43)2p( 1.10)3p( 0.03)3d( 0.01) F 2 [core]2S( 1.87)2p( 5.60)3d( 0.01) F 3 [core]2S( 1.87)2p( 5.60)3d( 0.01) F 4 [core]2S( 1.87)2p( 5.60)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 31.54122 0.45878 4 4 0 8 2 1 0.04 2(2) 1.90 31.54122 0.45878 4 4 0 8 2 1 0.04 3(1) 1.80 31.41766 0.58234 4 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99982 ( 99.998% of 8) Valence Lewis 23.41784 ( 97.574% of 24) ================== ============================ Total Lewis 31.41766 ( 98.180% of 32) ----------------------------------------------------- Valence non-Lewis 0.53876 ( 1.684% of 32) Rydberg non-Lewis 0.04358 ( 0.136% of 32) ================== ============================ Total non-Lewis 0.58234 ( 1.820% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99666) BD ( 1) B 1 - F 2 ( 16.89%) 0.4109* B 1 s( 33.32%)p 1.99( 66.16%)d 0.02( 0.52%) 0.0000 -0.5772 0.0032 -0.0000 -0.0000 0.0000 -0.8093 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0712 0.0132 ( 83.11%) 0.9117* F 2 s( 37.79%)p 1.64( 61.98%)d 0.01( 0.22%) -0.0000 -0.6148 0.0017 -0.0044 0.0000 0.0000 0.7872 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.0223 2. (1.99666) BD ( 1) B 1 - F 3 ( 16.89%) 0.4109* B 1 s( 33.32%)p 1.99( 66.16%)d 0.02( 0.52%) -0.0000 0.5772 -0.0032 0.0000 0.7008 -0.0708 -0.4046 0.0409 0.0000 0.0000 -0.0617 0.0000 0.0000 0.0356 -0.0132 ( 83.11%) 0.9117* F 3 s( 37.79%)p 1.64( 61.98%)d 0.01( 0.22%) 0.0000 0.6148 -0.0017 0.0044 -0.6818 0.0086 0.3936 -0.0050 0.0000 0.0000 -0.0362 0.0000 0.0000 0.0209 -0.0223 3. (1.99666) BD ( 1) B 1 - F 4 ( 16.89%) 0.4109* B 1 s( 33.32%)p 1.99( 66.16%)d 0.02( 0.52%) -0.0000 0.5772 -0.0032 0.0000 -0.7008 0.0708 -0.4046 0.0409 0.0000 0.0000 0.0617 0.0000 0.0000 0.0356 -0.0132 ( 83.11%) 0.9117* F 4 s( 37.79%)p 1.64( 61.98%)d 0.01( 0.22%) 0.0000 0.6148 -0.0017 0.0044 0.6818 -0.0086 0.3936 -0.0050 0.0000 0.0000 0.0362 0.0000 0.0000 0.0209 -0.0223 4. (1.99996) 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 5. (1.99995) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 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 7. (1.99995) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 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 8. (0.36644) LP*( 1) B 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 0.9975 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99064) LP ( 1) F 2 s( 62.18%)p 0.61( 37.79%)d 0.00( 0.03%) -0.0001 0.7886 0.0005 -0.0029 0.0000 0.0000 0.6147 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.0089 10. (1.94235) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0000 0.0000 11. (1.87628) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0060 0.0000 0.0000 -0.0346 0.0000 0.0000 12. (1.99064) LP ( 1) F 3 s( 62.18%)p 0.61( 37.79%)d 0.00( 0.03%) -0.0001 0.7886 0.0005 -0.0029 0.5323 -0.0031 -0.3073 0.0018 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0075 0.0089 13. (1.94235) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0000 -0.0000 0.0000 0.4997 0.0017 0.8656 0.0030 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0281 -0.0000 14. (1.87628) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0060 0.0000 -0.0300 0.0173 0.0000 0.0000 15. (1.99064) LP ( 1) F 4 s( 62.18%)p 0.61( 37.79%)d 0.00( 0.03%) -0.0001 0.7886 0.0005 -0.0029 -0.5323 0.0031 -0.3073 0.0018 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0075 0.0089 16. (1.94235) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 -0.0000 -0.0000 -0.4997 -0.0017 0.8656 0.0030 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0281 -0.0000 17. (1.87628) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0060 0.0000 0.0300 0.0173 0.0000 0.0000 18. (0.01578) RY*( 1) B 1 s( 0.00%)p 1.00( 82.43%)d 0.21( 17.57%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1277 0.8989 0.0000 0.0000 0.0000 0.0000 0.0000 0.4192 0.0000 19. (0.01578) RY*( 2) B 1 s( 0.00%)p 1.00( 82.43%)d 0.21( 17.57%) -0.0000 -0.0000 -0.0000 -0.0000 0.1277 0.8989 0.0000 -0.0000 0.0000 0.0000 0.4192 0.0000 0.0000 0.0000 -0.0000 20. (0.00213) RY*( 3) 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 1.0000 0.0000 0.0000 0.0000 21. (0.00213) RY*( 4) 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 1.0000 0.0000 0.0000 22. (0.00161) RY*( 5) B 1 s( 0.00%)p 1.00( 18.33%)d 4.45( 81.67%) -0.0000 -0.0000 0.0000 -0.0000 0.0364 -0.4266 0.0000 -0.0000 0.0000 0.0000 0.9037 0.0000 0.0000 -0.0000 0.0000 23. (0.00161) RY*( 6) B 1 s( 0.00%)p 1.00( 18.33%)d 4.45( 81.67%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0364 -0.4266 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9037 0.0000 24. (0.00122) RY*( 7) B 1 s( 93.87%)p 0.00( 0.00%)d 0.07( 6.13%) 0.0000 0.0110 0.9688 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2475 25. (0.00000) RY*( 8) B 1 s(100.00%) 26. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(10) B 1 s( 6.18%)p 0.00( 0.00%)d15.18( 93.82%) 28. (0.00060) RY*( 1) F 2 s( 36.44%)p 1.42( 51.85%)d 0.32( 11.71%) 0.0000 -0.0021 0.6017 -0.0486 -0.0000 -0.0000 0.0065 -0.7200 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.3411 -0.0279 29. (0.00026) RY*( 2) F 2 s( 59.59%)p 0.53( 31.79%)d 0.14( 8.62%) -0.0000 0.0018 0.7588 0.1420 0.0000 0.0000 -0.0057 0.5638 0.0000 0.0000 0.0000 0.0000 0.0000 0.1057 0.2740 30. (0.00012) RY*( 3) F 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9979 0.0000 0.0000 0.0646 0.0000 0.0000 31. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 25.95%)d 2.85( 74.05%) 32. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 6) F 2 s( 98.30%)p 0.02( 1.52%)d 0.00( 0.18%) 34. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) 35. (0.00001) RY*( 8) F 2 s( 1.79%)p 6.18( 11.05%)d48.74( 87.17%) 36. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 37. (0.00000) RY*(10) F 2 s( 3.90%)p 1.03( 4.04%)d23.59( 92.06%) 38. (0.00060) RY*( 1) F 3 s( 36.44%)p 1.42( 51.85%)d 0.32( 11.71%) 0.0000 -0.0021 0.6017 -0.0486 0.0057 -0.6236 -0.0033 0.3600 0.0000 0.0000 -0.2954 0.0000 0.0000 0.1705 -0.0279 39. (0.00026) RY*( 2) F 3 s( 59.59%)p 0.53( 31.79%)d 0.14( 8.62%) -0.0000 0.0018 0.7588 0.1420 -0.0049 0.4882 0.0028 -0.2819 0.0000 0.0000 0.0915 0.0000 0.0000 -0.0528 0.2740 40. (0.00012) RY*( 3) F 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9979 0.0000 0.0559 -0.0323 0.0000 0.0000 41. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 25.95%)d 2.85( 74.05%) 42. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00001) RY*( 6) F 3 s( 1.42%)p11.25( 15.98%)d58.16( 82.60%) 44. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 45. (0.00001) RY*( 8) F 3 s( 0.11%)p99.99( 69.86%)d99.99( 30.03%) 46. (0.00000) RY*( 9) F 3 s( 98.37%)p 0.01( 1.36%)d 0.00( 0.26%) 47. (0.00000) RY*(10) F 3 s( 4.09%)p 0.87( 3.56%)d22.59( 92.36%) 48. (0.00060) RY*( 1) F 4 s( 36.44%)p 1.42( 51.85%)d 0.32( 11.71%) -0.0000 -0.0021 0.6017 -0.0486 -0.0057 0.6236 -0.0033 0.3600 0.0000 0.0000 0.2954 0.0000 0.0000 0.1705 -0.0279 49. (0.00026) RY*( 2) F 4 s( 59.59%)p 0.53( 31.79%)d 0.14( 8.62%) 0.0000 0.0018 0.7588 0.1420 0.0049 -0.4882 0.0028 -0.2819 -0.0000 -0.0000 -0.0915 -0.0000 -0.0000 -0.0528 0.2740 50. (0.00012) RY*( 3) F 4 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9979 0.0000 -0.0559 -0.0323 0.0000 0.0000 51. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 25.95%)d 2.85( 74.05%) 52. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00001) RY*( 6) F 4 s( 1.42%)p11.25( 15.98%)d58.16( 82.60%) 54. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 55. (0.00001) RY*( 8) F 4 s( 0.11%)p99.99( 69.86%)d99.99( 30.03%) 56. (0.00000) RY*( 9) F 4 s( 98.37%)p 0.01( 1.36%)d 0.00( 0.26%) 57. (0.00000) RY*(10) F 4 s( 4.09%)p 0.87( 3.56%)d22.59( 92.36%) 58. (0.05744) BD*( 1) B 1 - F 2 ( 83.11%) 0.9117* B 1 s( 33.32%)p 1.99( 66.16%)d 0.02( 0.52%) 0.0000 -0.5772 0.0032 -0.0000 -0.0000 0.0000 -0.8093 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0712 0.0132 ( 16.89%) -0.4109* F 2 s( 37.79%)p 1.64( 61.98%)d 0.01( 0.22%) -0.0000 -0.6148 0.0017 -0.0044 0.0000 0.0000 0.7872 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.0223 59. (0.05744) BD*( 1) B 1 - F 3 ( 83.11%) 0.9117* B 1 s( 33.32%)p 1.99( 66.16%)d 0.02( 0.52%) -0.0000 0.5772 -0.0032 0.0000 0.7008 -0.0708 -0.4046 0.0409 0.0000 0.0000 -0.0617 0.0000 0.0000 0.0356 -0.0132 ( 16.89%) -0.4109* F 3 s( 37.79%)p 1.64( 61.98%)d 0.01( 0.22%) 0.0000 0.6148 -0.0017 0.0044 -0.6818 0.0086 0.3936 -0.0050 0.0000 0.0000 -0.0362 0.0000 0.0000 0.0209 -0.0223 60. (0.05744) BD*( 1) B 1 - F 4 ( 83.11%) 0.9117* B 1 s( 33.32%)p 1.99( 66.16%)d 0.02( 0.52%) -0.0000 0.5772 -0.0032 0.0000 -0.7008 0.0708 -0.4046 0.0409 0.0000 0.0000 0.0617 0.0000 0.0000 0.0356 -0.0132 ( 16.89%) -0.4109* F 4 s( 37.79%)p 1.64( 61.98%)d 0.01( 0.22%) 0.0000 0.6148 -0.0017 0.0044 0.6818 -0.0086 0.3936 -0.0050 0.0000 0.0000 0.0362 0.0000 0.0000 0.0209 -0.0223 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 ======================================================================================== 8. LP*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 90.0 90.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 90.0 330.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) F 4 -- -- 90.0 210.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 90.0 120.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - F 2 / 18. RY*( 1) B 1 0.90 1.84 0.036 2. BD ( 1) B 1 - F 3 / 19. RY*( 2) B 1 0.67 1.84 0.032 3. BD ( 1) B 1 - F 4 / 19. RY*( 2) B 1 0.67 1.84 0.032 5. CR ( 1) F 2 / 18. RY*( 1) B 1 1.84 25.22 0.193 6. CR ( 1) F 3 / 19. RY*( 2) B 1 1.38 25.22 0.167 7. CR ( 1) F 4 / 19. RY*( 2) B 1 1.38 25.22 0.167 8. LP*( 1) B 1 / 26. RY*( 9) B 1 1.15 0.42 0.046 9. LP ( 1) F 2 / 18. RY*( 1) B 1 4.03 1.75 0.075 9. LP ( 1) F 2 / 24. RY*( 7) B 1 0.66 4.22 0.047 10. LP ( 2) F 2 / 19. RY*( 2) B 1 1.05 1.19 0.032 10. LP ( 2) F 2 / 22. RY*( 5) B 1 0.71 2.21 0.036 10. LP ( 2) F 2 / 59. BD*( 1) B 1 - F 3 12.82 0.87 0.094 10. LP ( 2) F 2 / 60. BD*( 1) B 1 - F 4 12.82 0.87 0.094 11. LP ( 3) F 2 / 8. LP*( 1) B 1 46.88 0.38 0.127 11. LP ( 3) F 2 / 21. RY*( 4) B 1 1.62 2.02 0.053 12. LP ( 1) F 3 / 18. RY*( 1) B 1 1.01 1.75 0.038 12. LP ( 1) F 3 / 19. RY*( 2) B 1 3.03 1.75 0.065 12. LP ( 1) F 3 / 24. RY*( 7) B 1 0.66 4.22 0.047 13. LP ( 2) F 3 / 18. RY*( 1) B 1 0.79 1.19 0.028 13. LP ( 2) F 3 / 23. RY*( 6) B 1 0.53 2.21 0.031 13. LP ( 2) F 3 / 58. BD*( 1) B 1 - F 2 12.82 0.87 0.094 13. LP ( 2) F 3 / 60. BD*( 1) B 1 - F 4 12.82 0.87 0.094 14. LP ( 3) F 3 / 8. LP*( 1) B 1 46.88 0.38 0.127 14. LP ( 3) F 3 / 20. RY*( 3) B 1 1.21 2.02 0.046 15. LP ( 1) F 4 / 18. RY*( 1) B 1 1.01 1.75 0.038 15. LP ( 1) F 4 / 19. RY*( 2) B 1 3.03 1.75 0.065 15. LP ( 1) F 4 / 24. RY*( 7) B 1 0.66 4.22 0.047 16. LP ( 2) F 4 / 18. RY*( 1) B 1 0.79 1.19 0.028 16. LP ( 2) F 4 / 23. RY*( 6) B 1 0.53 2.21 0.031 16. LP ( 2) F 4 / 58. BD*( 1) B 1 - F 2 12.82 0.87 0.094 16. LP ( 2) F 4 / 59. BD*( 1) B 1 - F 3 12.82 0.87 0.094 17. LP ( 3) F 4 / 8. LP*( 1) B 1 46.88 0.38 0.127 17. LP ( 3) F 4 / 20. RY*( 3) B 1 1.21 2.02 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BF3) 1. BD ( 1) B 1 - F 2 1.99666 -1.07846 18(g) 2. BD ( 1) B 1 - F 3 1.99666 -1.07846 19(g) 3. BD ( 1) B 1 - F 4 1.99666 -1.07846 19(g) 4. CR ( 1) B 1 1.99996 -6.85880 5. CR ( 1) F 2 1.99995 -24.46041 18(v) 6. CR ( 1) F 3 1.99995 -24.46041 19(v) 7. CR ( 1) F 4 1.99995 -24.46041 19(v) 8. LP*( 1) B 1 0.36644 -0.05507 26(g) 9. LP ( 1) F 2 1.99064 -0.99390 18(v),24(v) 10. LP ( 2) F 2 1.94235 -0.43191 59(v),60(v),19(v),22(v) 11. LP ( 3) F 2 1.87628 -0.43418 8(v),21(v) 12. LP ( 1) F 3 1.99064 -0.99390 19(v),18(v),24(v) 13. LP ( 2) F 3 1.94235 -0.43191 58(v),60(v),18(v),23(v) 14. LP ( 3) F 3 1.87628 -0.43418 8(v),20(v) 15. LP ( 1) F 4 1.99064 -0.99390 19(v),18(v),24(v) 16. LP ( 2) F 4 1.94235 -0.43191 58(v),59(v),18(v),23(v) 17. LP ( 3) F 4 1.87628 -0.43418 8(v),20(v) 18. RY*( 1) B 1 0.01578 0.75773 19. RY*( 2) B 1 0.01578 0.75773 20. RY*( 3) B 1 0.00213 1.58901 21. RY*( 4) B 1 0.00213 1.58901 22. RY*( 5) B 1 0.00161 1.78286 23. RY*( 6) B 1 0.00161 1.78286 24. RY*( 7) B 1 0.00122 3.22442 25. RY*( 8) B 1 0.00000 0.71876 26. RY*( 9) B 1 0.00000 0.36249 27. RY*( 10) B 1 0.00000 1.81782 28. RY*( 1) F 2 0.00060 2.55087 29. RY*( 2) F 2 0.00026 1.81260 30. RY*( 3) F 2 0.00012 1.26295 31. RY*( 4) F 2 0.00007 2.09529 32. RY*( 5) F 2 0.00003 1.81836 33. RY*( 6) F 2 0.00000 3.80326 34. RY*( 7) F 2 0.00000 1.42107 35. RY*( 8) F 2 0.00001 1.89389 36. RY*( 9) F 2 0.00000 2.05979 37. RY*( 10) F 2 0.00000 1.93443 38. RY*( 1) F 3 0.00060 2.55087 39. RY*( 2) F 3 0.00026 1.81260 40. RY*( 3) F 3 0.00012 1.26295 41. RY*( 4) F 3 0.00007 2.09529 42. RY*( 5) F 3 0.00003 1.81836 43. RY*( 6) F 3 0.00001 1.85864 44. RY*( 7) F 3 0.00000 2.05979 45. RY*( 8) F 3 0.00001 1.45336 46. RY*( 9) F 3 0.00000 3.81145 47. RY*( 10) F 3 0.00000 1.92921 48. RY*( 1) F 4 0.00060 2.55087 49. RY*( 2) F 4 0.00026 1.81260 50. RY*( 3) F 4 0.00012 1.26295 51. RY*( 4) F 4 0.00007 2.09529 52. RY*( 5) F 4 0.00003 1.81836 53. RY*( 6) F 4 0.00001 1.85864 54. RY*( 7) F 4 0.00000 2.05979 55. RY*( 8) F 4 0.00001 1.45336 56. RY*( 9) F 4 0.00000 3.81145 57. RY*( 10) F 4 0.00000 1.92921 58. BD*( 1) B 1 - F 2 0.05744 0.43366 59. BD*( 1) B 1 - F 3 0.05744 0.43366 60. BD*( 1) B 1 - F 4 0.05744 0.43366 ------------------------------- Total Lewis 31.41766 ( 98.1802%) Valence non-Lewis 0.53876 ( 1.6836%) Rydberg non-Lewis 0.04358 ( 0.1362%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\B1F3\CESCHWARZ\16-Jun-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\BF 3\\0,1\B\F,1,1.317783\F,1,1.317783636,2,120.0000091\F,1,1.317783636,2, 120.0000091,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-324.553 2401\RMSD=1.333e-09\Dipole=0.,0.,0.\Quadrupole=-0.8809593,1.7619187,-0 .8809593,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:17:33 2020.