Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286484/Gau-15480.inp" -scrdir="/scratch/webmo-13362/286484/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15481. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- 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 1.31779 B2 1.31778 B3 1.31778 A1 119.99999 A2 119.99999 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 1.317785 3 9 0 1.141235 0.000000 -0.658892 4 9 0 -1.141235 0.000000 -0.658892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.317785 0.000000 3 F 1.317785 2.282470 0.000000 4 F 1.317785 2.282470 2.282470 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 1.317785 0.000000 3 9 0 -1.141235 -0.658892 0.000000 4 9 0 1.141235 -0.658892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2122139 10.2122139 5.1061069 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 110.5494909869 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= 5.14D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2592277. 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) = -324.553221908 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -- -24.73011 -24.73011 -24.73011 -6.91297 -1.26191 Alpha occ. eigenvalues -- -1.22376 -1.22376 -0.59711 -0.55890 -0.55890 Alpha occ. eigenvalues -- -0.52067 -0.45538 -0.45538 -0.44515 -0.44515 Alpha occ. eigenvalues -- -0.41408 Alpha virt. eigenvalues -- 0.03592 0.09056 0.25016 0.25016 0.36101 Alpha virt. eigenvalues -- 0.50321 0.50321 0.52937 1.05729 1.05729 Alpha virt. eigenvalues -- 1.06505 1.10279 1.10279 1.27165 1.27165 Alpha virt. eigenvalues -- 1.30148 1.30191 1.30191 1.38243 1.39187 Alpha virt. eigenvalues -- 1.58446 1.58446 1.76890 1.79050 1.79050 Alpha virt. eigenvalues -- 1.79485 1.79485 1.81549 1.86920 1.86920 Alpha virt. eigenvalues -- 1.93036 2.00972 2.12092 2.48141 2.48141 Alpha virt. eigenvalues -- 2.83773 2.83773 3.06016 3.06016 3.34412 Alpha virt. eigenvalues -- 3.52138 4.42658 4.44437 4.44437 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -24.73011 -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 -0.00112 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00112 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 0.02205 7 3PX 0.00000 0.00135 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00135 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00041 0.00000 -0.00032 -0.00708 0.00221 11 4YY 0.00041 0.00000 0.00032 -0.00708 0.00221 12 4ZZ -0.00036 0.00000 0.00000 -0.01070 -0.02206 13 4XY 0.00000 0.00037 0.00000 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 0.57330 0.00000 0.81069 -0.00008 -0.12625 17 2S 0.01147 0.00000 0.01559 0.00168 0.28662 18 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 19 2PY -0.00044 0.00000 -0.00054 -0.00085 -0.06081 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00842 0.00000 0.01368 -0.00595 0.24709 22 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 23 3PY 0.00071 0.00000 0.00042 0.00330 -0.03141 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00460 0.00000 -0.00683 0.00079 0.00617 26 4YY -0.00512 0.00000 -0.00725 0.00086 0.02248 27 4ZZ -0.00449 0.00000 -0.00690 0.00097 0.00778 28 4XY 0.00000 -0.00008 0.00000 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 0.70208 -0.40534 -0.00008 -0.12625 32 2S 0.01147 0.01350 -0.00779 0.00168 0.28662 33 2PX 0.00038 0.00042 -0.00022 0.00074 0.05267 34 2PY 0.00022 0.00022 -0.00016 0.00043 0.03041 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00842 0.01185 -0.00684 -0.00595 0.24709 37 3PX -0.00062 -0.00036 0.00011 -0.00286 0.02720 38 3PY -0.00036 -0.00011 0.00024 -0.00165 0.01570 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00499 -0.00616 0.00363 0.00085 0.01840 41 4YY -0.00473 -0.00604 0.00341 0.00081 0.01025 42 4ZZ -0.00449 -0.00597 0.00345 0.00097 0.00778 43 4XY -0.00026 -0.00021 0.00007 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 -0.70208 -0.40534 -0.00008 -0.12625 47 2S 0.01147 -0.01350 -0.00779 0.00168 0.28662 48 2PX -0.00038 0.00042 0.00022 -0.00074 -0.05267 49 2PY 0.00022 -0.00022 -0.00016 0.00043 0.03041 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00842 -0.01185 -0.00684 -0.00595 0.24709 52 3PX 0.00062 -0.00036 -0.00011 0.00286 -0.02720 53 3PY -0.00036 0.00011 0.00024 -0.00165 0.01570 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00499 0.00616 0.00363 0.00085 0.01840 56 4YY -0.00473 0.00604 0.00341 0.00081 0.01025 57 4ZZ -0.00449 0.00597 0.00345 0.00097 0.00778 58 4XY 0.00026 -0.00021 -0.00007 -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 -0.59711 -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 0.00393 0.00000 0.02063 11 4YY 0.00000 0.03364 0.00393 0.00000 -0.02063 12 4ZZ 0.00000 0.00000 0.01757 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 0.22446 0.00000 19 2PY 0.00000 -0.07313 0.31699 0.00000 0.42582 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.34968 0.18206 0.00000 0.25634 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 0.01178 -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 -0.00736 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 -0.26325 0.28158 34 2PY 0.03633 -0.01021 -0.15849 -0.28158 -0.06189 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.30283 -0.17484 0.18206 0.22200 -0.12817 37 3PX 0.00758 -0.00722 -0.16756 -0.12917 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 0.01335 -0.00434 -0.00636 -0.01717 -0.00203 42 4ZZ 0.01069 -0.00617 -0.00133 -0.00638 0.00368 43 4XY 0.00435 -0.00026 -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 -0.26325 -0.28158 49 2PY -0.03633 -0.01021 -0.15849 0.28158 -0.06189 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.30283 -0.17484 0.18206 -0.22200 -0.12817 52 3PX 0.00758 0.00722 0.16756 -0.12917 -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 -0.01335 -0.00434 -0.00636 0.01717 -0.00203 57 4ZZ -0.01069 -0.00617 -0.00133 0.00638 0.00368 58 4XY 0.00435 0.00026 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 -- -0.52067 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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 0.56475 48 2PX 0.00000 0.00000 0.76456 49 2PY 0.00000 0.00000 0.00000 0.83421 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.81788 51 3S -0.03494 0.39388 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 0.56975 52 3PX 0.00000 0.26639 53 3PY 0.00000 0.00000 0.34321 54 3PZ 0.00000 0.00000 0.00000 0.38236 55 4XX 0.00184 0.00000 0.00000 0.00000 0.00381 56 4YY 0.00273 0.00000 0.00000 0.00000 0.00046 57 4ZZ 0.00498 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 0.48567 3 2PX 0.52135 4 2PY 0.52135 5 2PZ 0.27820 6 3S 0.06320 7 3PX 0.08240 8 3PY 0.08240 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 0.95836 18 2PX 1.17822 19 2PY 1.03635 20 2PZ 1.12025 21 3S 0.87719 22 3PX 0.71105 23 3PY 0.54998 24 3PZ 0.71520 25 4XX 0.01493 26 4YY 0.03684 27 4ZZ 0.01616 28 4XY 0.00357 29 4XZ 0.00005 30 4YZ 0.00425 31 3 F 1S 1.99300 32 2S 0.95836 33 2PX 1.07181 34 2PY 1.14275 35 2PZ 1.12025 36 3S 0.87719 37 3PX 0.59024 38 3PY 0.67078 39 3PZ 0.71520 40 4XX 0.03110 41 4YY 0.02015 42 4ZZ 0.01616 43 4XY 0.00409 44 4XZ 0.00320 45 4YZ 0.00110 46 4 F 1S 1.99300 47 2S 0.95836 48 2PX 1.07181 49 2PY 1.14275 50 2PZ 1.12025 51 3S 0.87719 52 3PX 0.59024 53 3PY 0.67078 54 3PZ 0.71520 55 4XX 0.03110 56 4YY 0.02015 57 4ZZ 0.01616 58 4XY 0.00409 59 4XZ 0.00320 60 4YZ 0.00110 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.127899 0.408643 0.408643 0.408643 2 F 0.408643 8.847678 -0.020465 -0.020465 3 F 0.408643 -0.020465 8.847678 -0.020465 4 F 0.408643 -0.020465 -0.020465 8.847678 Mulliken charges: 1 1 B 0.646172 2 F -0.215391 3 F -0.215391 4 F -0.215391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.646172 2 F -0.215391 3 F -0.215391 4 F -0.215391 Electronic spatial extent (au): = 211.5107 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= 1.105494909869D+02 E-N=-9.933657826207D+02 KE= 3.223069866804D+02 Symmetry A1 KE= 2.032610056003D+02 Symmetry A2 KE= 6.484908283091D+00 Symmetry B1 KE= 1.010764907999D+02 Symmetry B2 KE= 1.148458199713D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.730113 37.081395 2 (E')--O -24.730110 37.079241 3 (E')--O -24.730110 37.079241 4 (A1')--O -6.912967 10.801559 5 (A1')--O -1.261912 3.588544 6 (E')--O -1.223756 3.834670 7 (E')--O -1.223756 3.834670 8 (A1')--O -0.597113 3.099819 9 (E')--O -0.558897 2.933688 10 (E')--O -0.558897 2.933688 11 (A2")--O -0.520673 2.499837 12 (E')--O -0.455384 3.211588 13 (E')--O -0.455384 3.211588 14 (E")--O -0.445149 3.242454 15 (E")--O -0.445149 3.242454 16 (A2')--O -0.414082 3.479059 17 (A2")--V 0.035915 2.076931 18 (A1')--V 0.090558 1.914290 19 (E')--V 0.250157 1.658880 20 (E')--V 0.250157 1.658880 21 (A2")--V 0.361008 1.338933 22 (E')--V 0.503212 2.972689 23 (E')--V 0.503212 2.972689 24 (A1')--V 0.529373 3.055613 25 (E')--V 1.057294 3.570897 26 (E')--V 1.057294 3.570897 27 (A1')--V 1.065052 2.849038 28 (E")--V 1.102789 3.943073 29 (E")--V 1.102789 3.943073 30 (E")--V 1.271652 2.931100 31 (E")--V 1.271652 2.931100 32 (A2')--V 1.301479 4.499274 33 (E')--V 1.301912 3.498854 34 (E')--V 1.301912 3.498854 35 (A2")--V 1.382425 4.499624 36 (A1')--V 1.391867 3.492467 37 (E')--V 1.584462 4.027920 38 (E')--V 1.584462 4.027920 39 (A1')--V 1.768896 3.000358 40 (E')--V 1.790501 3.524236 41 (E')--V 1.790501 3.524236 42 (E")--V 1.794850 2.838380 43 (E")--V 1.794850 2.838380 44 (A1")--V 1.815495 2.826105 45 (E')--V 1.869201 3.294722 46 (E')--V 1.869201 3.294722 47 (A2')--V 1.930359 3.261874 48 (A1')--V 2.009715 3.460131 49 (A2")--V 2.120917 3.527874 50 (E")--V 2.481407 3.608458 51 (E")--V 2.481407 3.608458 52 (E')--V 2.837732 5.212565 53 (E')--V 2.837732 5.212565 54 (E')--V 3.060163 4.955545 55 (E')--V 3.060163 4.955545 56 (A1')--V 3.344123 6.872965 57 (A1')--V 3.521383 7.516011 58 (A1')--V 4.426579 11.460593 59 (E')--V 4.444375 12.508501 60 (E')--V 4.444375 12.508501 Total kinetic energy from orbitals= 3.223069866804D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286484/Gau-15481.EIn" output file "/scratch/webmo-13362/286484/Gau-15481.EOu" message file "/scratch/webmo-13362/286484/Gau-15481.EMs" fchk file "/scratch/webmo-13362/286484/Gau-15481.EFC" mat. el file "/scratch/webmo-13362/286484/Gau-15481.EUF" Writing Wrt12E file "/scratch/webmo-13362/286484/Gau-15481.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1830 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: BF3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 B 1 s Cor( 1s) 1.99999 -6.91291 2 B 1 s Val( 2s) 0.42880 0.07841 3 B 1 s Ryd( 3s) 0.00104 3.07097 4 B 1 s Ryd( 4s) 0.00000 1.45022 5 B 1 px Val( 2p) 0.36277 0.18902 6 B 1 px Ryd( 3p) 0.01339 0.45750 7 B 1 py Val( 2p) 0.36277 0.18902 8 B 1 py Ryd( 3p) 0.01339 0.45750 9 B 1 pz Val( 2p) 0.36324 -0.04480 10 B 1 pz Ryd( 3p) 0.00204 0.35697 11 B 1 dxy Ryd( 3d) 0.00364 2.36802 12 B 1 dxz Ryd( 3d) 0.00208 1.75596 13 B 1 dyz Ryd( 3d) 0.00208 1.75596 14 B 1 dx2y2 Ryd( 3d) 0.00364 2.36802 15 B 1 dz2 Ryd( 3d) 0.00014 1.97964 16 F 2 s Cor( 1s) 2.00000 -24.73008 17 F 2 s Val( 2s) 1.86992 -1.08456 18 F 2 s Ryd( 3s) 0.00070 2.34567 19 F 2 s Ryd( 4s) 0.00004 3.61692 20 F 2 px Val( 2p) 1.93987 -0.43081 21 F 2 px Ryd( 3p) 0.00014 1.36979 22 F 2 py Val( 2p) 1.78420 -0.46162 23 F 2 py Ryd( 3p) 0.00021 1.60826 24 F 2 pz Val( 2p) 1.87391 -0.43266 25 F 2 pz Ryd( 3p) 0.00025 1.26085 26 F 2 dxy Ryd( 3d) 0.00246 2.01020 27 F 2 dxz Ryd( 3d) 0.00005 1.80718 28 F 2 dyz Ryd( 3d) 0.00265 1.95866 29 F 2 dx2y2 Ryd( 3d) 0.00460 2.22245 30 F 2 dz2 Ryd( 3d) 0.00133 1.94361 31 F 3 s Cor( 1s) 2.00000 -24.73008 32 F 3 s Val( 2s) 1.86992 -1.08456 33 F 3 s Ryd( 3s) 0.00070 2.34567 34 F 3 s Ryd( 4s) 0.00004 3.61692 35 F 3 px Val( 2p) 1.82312 -0.45391 36 F 3 px Ryd( 3p) 0.00020 1.54865 37 F 3 py Val( 2p) 1.90096 -0.43851 38 F 3 py Ryd( 3p) 0.00016 1.42941 39 F 3 pz Val( 2p) 1.87391 -0.43266 40 F 3 pz Ryd( 3p) 0.00025 1.26085 41 F 3 dxy Ryd( 3d) 0.00407 2.16939 42 F 3 dxz Ryd( 3d) 0.00200 1.92079 43 F 3 dyz Ryd( 3d) 0.00070 1.84505 44 F 3 dx2y2 Ryd( 3d) 0.00299 2.06326 45 F 3 dz2 Ryd( 3d) 0.00133 1.94361 46 F 4 s Cor( 1s) 2.00000 -24.73008 47 F 4 s Val( 2s) 1.86992 -1.08456 48 F 4 s Ryd( 3s) 0.00070 2.34567 49 F 4 s Ryd( 4s) 0.00004 3.61692 50 F 4 px Val( 2p) 1.82312 -0.45391 51 F 4 px Ryd( 3p) 0.00020 1.54865 52 F 4 py Val( 2p) 1.90096 -0.43851 53 F 4 py Ryd( 3p) 0.00016 1.42941 54 F 4 pz Val( 2p) 1.87391 -0.43266 55 F 4 pz Ryd( 3p) 0.00025 1.26085 56 F 4 dxy Ryd( 3d) 0.00407 2.16939 57 F 4 dxz Ryd( 3d) 0.00200 1.92079 58 F 4 dyz Ryd( 3d) 0.00070 1.84505 59 F 4 dx2y2 Ryd( 3d) 0.00299 2.06326 60 F 4 dz2 Ryd( 3d) 0.00133 1.94361 Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- B 1 1.44098 1.99999 1.51757 0.04146 3.55902 F 2 -0.48033 2.00000 7.46790 0.01243 9.48033 F 3 -0.48033 2.00000 7.46790 0.01243 9.48033 F 4 -0.48033 2.00000 7.46790 0.01243 9.48033 ==================================================================== * Total * 0.00000 7.99998 23.92127 0.07875 32.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 23.92127 ( 99.6720% of 24) Natural Minimal Basis 31.92125 ( 99.7539% of 32) Natural Rydberg Basis 0.07875 ( 0.2461% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2s( 0.43)2p( 1.09)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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 31.54051 0.45949 4 4 0 8 2 1 2 2 1.87 31.41738 0.58262 4 3 0 9 0 1 3 2 1.66 30.43723 1.56277 4 0 0 12 0 4 4 3 1.90 31.54051 0.45949 4 4 0 8 2 1 5 2 1.90 31.54051 0.45949 4 4 0 8 2 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 23.54053 ( 98.086% of 24) ================== ============================= Total Lewis 31.54051 ( 98.564% of 32) ----------------------------------------------------- Valence non-Lewis 0.41000 ( 1.281% of 32) Rydberg non-Lewis 0.04949 ( 0.155% of 32) ================== ============================= Total non-Lewis 0.45949 ( 1.436% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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 2. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) F 4 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. (1.99044) LP ( 1) F 2 s( 62.63%)p 0.60( 37.34%)d 0.00( 0.03%) 0.0000 0.7914 0.0055 -0.0009 0.0000 0.0000 0.6110 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0089 6. (1.94224) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0000 0.0000 0.0000 0.0000 7. (1.87659) LP ( 3) F 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0035 0.0000 0.0000 -0.0376 0.0000 0.0000 8. (1.99044) LP ( 1) F 3 s( 62.63%)p 0.60( 37.34%)d 0.00( 0.03%) 0.0000 0.7914 0.0055 -0.0009 -0.5292 0.0040 -0.3055 0.0023 0.0000 0.0000 -0.0132 0.0000 0.0000 -0.0076 0.0089 9. (1.94224) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0011 0.8655 0.0019 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0302 0.0000 10. (1.99044) LP ( 1) F 4 s( 62.63%)p 0.60( 37.34%)d 0.00( 0.03%) 0.0000 0.7914 0.0055 -0.0009 0.5292 -0.0040 -0.3055 0.0023 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0076 0.0089 11. (1.94224) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0011 0.8655 0.0019 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0302 0.0000 12. (1.87659) LP ( 3) F 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0035 0.0000 -0.0326 0.0188 0.0000 0.0000 13. (1.99653) BD ( 1) B 1- F 2 ( 16.85%) 0.4104* B 1 s( 33.32%)p 1.99( 66.26%)d 0.01( 0.41%) 0.0000 0.5773 -0.0030 0.0000 0.0000 0.0000 0.8092 -0.0880 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0636 -0.0093 ( 83.15%) 0.9119* F 2 s( 37.34%)p 1.67( 62.35%)d 0.01( 0.31%) 0.0000 0.6110 -0.0092 0.0017 0.0000 0.0000 -0.7896 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0494 -0.0264 14. (1.99972) BD ( 1) B 1- F 3 ( 6.99%) 0.2644* B 1 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9926 0.0744 0.0000 -0.0832 -0.0481 0.0000 0.0000 ( 93.01%) 0.9644* F 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0025 0.0000 0.0325 0.0188 0.0000 0.0000 15. (1.99653) BD ( 2) B 1- F 3 ( 16.85%) 0.4104* B 1 s( 33.32%)p 1.99( 66.26%)d 0.01( 0.41%) 0.0000 0.5773 -0.0030 0.0000 -0.7008 0.0762 -0.4046 0.0440 0.0000 0.0000 0.0551 0.0000 0.0000 0.0318 -0.0093 ( 83.15%) 0.9119* F 3 s( 37.34%)p 1.67( 62.35%)d 0.01( 0.31%) 0.0000 0.6110 -0.0092 0.0017 0.6838 -0.0033 0.3948 -0.0019 0.0000 0.0000 0.0428 0.0000 0.0000 0.0247 -0.0264 16. (1.99653) BD ( 1) B 1- F 4 ( 16.85%) 0.4104* B 1 s( 33.32%)p 1.99( 66.26%)d 0.01( 0.41%) 0.0000 0.5773 -0.0030 0.0000 0.7008 -0.0762 -0.4046 0.0440 0.0000 0.0000 -0.0551 0.0000 0.0000 0.0318 -0.0093 ( 83.15%) 0.9119* F 4 s( 37.34%)p 1.67( 62.35%)d 0.01( 0.31%) 0.0000 0.6110 -0.0092 0.0017 -0.6838 0.0033 0.3948 -0.0019 0.0000 0.0000 -0.0428 0.0000 0.0000 0.0247 -0.0264 ---------------- non-Lewis ---------------------------------------------------- 17. (0.05707) BD*( 1) B 1- F 2 ( 83.15%) 0.9119* B 1 s( 33.32%)p 1.99( 66.26%)d 0.01( 0.41%) 0.0000 0.5773 -0.0030 0.0000 0.0000 0.0000 0.8092 -0.0880 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0636 -0.0093 ( 16.85%) -0.4104* F 2 s( 37.34%)p 1.67( 62.35%)d 0.01( 0.31%) 0.0000 0.6110 -0.0092 0.0017 0.0000 0.0000 -0.7896 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0494 -0.0264 18. (0.23878) BD*( 1) B 1- F 3 ( 93.01%) 0.9644* B 1 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9926 0.0744 0.0000 -0.0832 -0.0481 0.0000 0.0000 ( 6.99%) -0.2644* F 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0025 0.0000 0.0325 0.0188 0.0000 0.0000 19. (0.05707) BD*( 2) B 1- F 3 ( 83.15%) 0.9119* B 1 s( 33.32%)p 1.99( 66.26%)d 0.01( 0.41%) 0.0000 0.5773 -0.0030 0.0000 -0.7008 0.0762 -0.4046 0.0440 0.0000 0.0000 0.0551 0.0000 0.0000 0.0318 -0.0093 ( 16.85%) -0.4104* F 3 s( 37.34%)p 1.67( 62.35%)d 0.01( 0.31%) 0.0000 0.6110 -0.0092 0.0017 0.6838 -0.0033 0.3948 -0.0019 0.0000 0.0000 0.0428 0.0000 0.0000 0.0247 -0.0264 20. (0.05707) BD*( 1) B 1- F 4 ( 83.15%) 0.9119* B 1 s( 33.32%)p 1.99( 66.26%)d 0.01( 0.41%) 0.0000 0.5773 -0.0030 0.0000 0.7008 -0.0762 -0.4046 0.0440 0.0000 0.0000 -0.0551 0.0000 0.0000 0.0318 -0.0093 ( 16.85%) -0.4104* F 4 s( 37.34%)p 1.67( 62.35%)d 0.01( 0.31%) 0.0000 0.6110 -0.0092 0.0017 -0.6838 0.0033 0.3948 -0.0019 0.0000 0.0000 -0.0428 0.0000 0.0000 0.0247 -0.0264 21. (0.01715) RY ( 1) B 1 s( 0.00%)p 1.00( 83.60%)d 0.20( 16.40%) 0.0000 0.0000 0.0000 0.0000 0.1302 0.9050 0.0000 0.0000 0.0000 0.0000 0.4049 0.0000 0.0000 0.0000 0.0000 22. (0.01715) RY ( 2) B 1 s( 0.00%)p 1.00( 83.60%)d 0.20( 16.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1302 0.9050 0.0000 0.0000 0.0000 0.0000 0.0000 0.4049 0.0000 23. (0.00544) RY ( 3) B 1 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0958 0.0072 0.0000 0.8620 0.4977 0.0000 0.0000 24. (0.00208) 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 -0.5000 0.8660 0.0000 0.0000 25. (0.00142) RY ( 5) B 1 s( 0.00%)p 1.00( 17.00%)d 4.88( 83.00%) 0.0000 0.0000 0.0000 0.0000 0.0268 -0.4115 0.0000 0.0000 0.0000 0.0000 0.9110 0.0000 0.0000 0.0000 0.0000 26. (0.00142) RY ( 6) B 1 s( 0.00%)p 1.00( 17.00%)d 4.88( 83.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 -0.4115 0.0000 0.0000 0.0000 0.0000 0.0000 0.9110 0.0000 27. (0.00109) RY ( 7) B 1 s( 96.26%)p 0.00( 0.00%)d 0.04( 3.74%) 0.0000 0.0081 0.9811 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1933 28. (0.00000) RY ( 8) B 1 s( 26.14%)p 0.00( 0.00%)d 2.83( 73.86%) 29. (0.00000) RY ( 9) B 1 s( 77.62%)p 0.00( 0.00%)d 0.29( 22.38%) 30. (0.00000) RY (10) B 1 s( 0.00%)p 1.00(100.00%) 31. (0.00062) RY ( 1) F 2 s( 83.84%)p 0.16( 13.15%)d 0.04( 3.01%) 0.0000 0.0003 0.9122 0.0788 0.0000 0.0000 -0.0109 -0.3624 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0951 0.1453 32. (0.00022) RY ( 2) F 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9990 0.0000 0.0000 -0.0452 0.0000 0.0000 33. (0.00020) RY ( 3) F 2 s( 0.00%)p 1.00( 59.53%)d 0.68( 40.47%) 0.0000 0.0000 0.0000 0.0000 -0.0239 0.7712 0.0000 0.0000 0.0000 0.0000 -0.6362 0.0000 0.0000 0.0000 0.0000 34. (0.00011) RY ( 4) F 2 s( 28.84%)p 1.90( 54.72%)d 0.57( 16.44%) 0.0000 0.0055 -0.2846 0.4554 0.0000 0.0000 -0.0189 -0.7395 0.0000 0.0000 0.0000 0.0000 0.0000 0.4033 -0.0422 35. (0.00005) RY ( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00003) RY ( 6) F 2 s( 0.00%)p 1.00( 40.59%)d 1.46( 59.41%) 37. (0.00002) RY ( 7) F 2 s( 64.64%)p 0.29( 18.82%)d 0.26( 16.53%) 38. (0.00000) RY ( 8) F 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 39. (0.00000) RY ( 9) F 2 s( 9.08%)p 1.47( 13.33%)d 8.55( 77.59%) 40. (0.00000) RY (10) F 2 s( 13.63%)p 0.02( 0.29%)d 6.32( 86.08%) 41. (0.00062) RY ( 1) F 3 s( 83.84%)p 0.16( 13.15%)d 0.04( 3.01%) 0.0000 0.0003 0.9122 0.0788 0.0095 0.3139 0.0055 0.1812 0.0000 0.0000 0.0823 0.0000 0.0000 0.0475 0.1453 42. (0.00023) RY ( 2) F 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.9990 0.0000 0.0391 0.0226 0.0000 0.0000 43. (0.00020) RY ( 3) F 3 s( 0.00%)p 1.00( 59.53%)d 0.68( 40.47%) 0.0000 0.0000 0.0000 0.0000 0.0119 -0.3856 -0.0207 0.6679 0.0000 0.0000 0.3181 0.0000 0.0000 -0.5509 0.0000 44. (0.00011) RY ( 4) F 3 s( 28.84%)p 1.90( 54.72%)d 0.57( 16.44%) 0.0000 0.0055 -0.2846 0.4554 0.0163 0.6404 0.0094 0.3697 0.0000 0.0000 -0.3492 0.0000 0.0000 -0.2016 -0.0422 45. (0.00005) RY ( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00003) RY ( 6) F 3 s( 0.00%)p 1.00( 40.59%)d 1.46( 59.41%) 47. (0.00002) RY ( 7) F 3 s( 64.64%)p 0.29( 18.82%)d 0.26( 16.53%) 48. (0.00000) RY ( 8) F 3 s( 9.08%)p 1.47( 13.33%)d 8.55( 77.59%) 49. (0.00000) RY ( 9) F 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 50. (0.00000) RY (10) F 3 s( 13.63%)p 0.02( 0.29%)d 6.32( 86.08%) 51. (0.00062) RY ( 1) F 4 s( 83.84%)p 0.16( 13.15%)d 0.04( 3.01%) 0.0000 0.0003 0.9122 0.0788 -0.0095 -0.3139 0.0055 0.1812 0.0000 0.0000 -0.0823 0.0000 0.0000 0.0475 0.1453 52. (0.00022) RY ( 2) F 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9990 0.0000 -0.0391 0.0226 0.0000 0.0000 53. (0.00020) RY ( 3) F 4 s( 0.00%)p 1.00( 59.53%)d 0.68( 40.47%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.3856 -0.0207 0.6679 0.0000 0.0000 -0.3181 0.0000 0.0000 -0.5509 0.0000 54. (0.00011) RY ( 4) F 4 s( 28.84%)p 1.90( 54.72%)d 0.57( 16.44%) 0.0000 0.0055 -0.2846 0.4554 -0.0163 -0.6404 0.0094 0.3697 0.0000 0.0000 0.3492 0.0000 0.0000 -0.2016 -0.0422 55. (0.00005) RY ( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00003) RY ( 6) F 4 s( 0.00%)p 1.00( 40.59%)d 1.46( 59.41%) 57. (0.00002) RY ( 7) F 4 s( 64.64%)p 0.29( 18.82%)d 0.26( 16.53%) 58. (0.00000) RY ( 8) F 4 s( 9.08%)p 1.47( 13.33%)d 8.55( 77.59%) 59. (0.00000) RY ( 9) F 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 60. (0.00000) RY (10) F 4 s( 13.63%)p 0.02( 0.29%)d 6.32( 86.08%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) F 2 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 2) F 2 -- -- 90.0 180.3 -- -- -- -- 7. LP ( 3) F 2 -- -- 0.3 270.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 210.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 90.0 119.7 -- -- -- -- 10. LP ( 1) F 4 -- -- 90.0 330.0 -- -- -- -- 11. LP ( 2) F 4 -- -- 90.0 60.3 -- -- -- -- 12. LP ( 3) F 4 -- -- 0.3 150.0 -- -- -- -- 14. BD ( 1) B 1- F 3 90.0 210.0 174.8 210.0 84.8 0.3 30.0 89.7 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. F 3:- B 1-: F 2 50.4/49.6 4.1151 14 7 15 16 7 2. F 3:- B 1-: F 4 50.4/49.6 4.1151 14 12 15 16 12 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) F 2 22. RY ( 2) B 1 3.05 1.61 0.063 5. LP ( 1) F 2 27. RY ( 7) B 1 0.61 3.93 0.044 6. LP ( 2) F 2 19. BD*( 2) B 1- F 3 12.68 0.86 0.093 6. LP ( 2) F 2 20. BD*( 1) B 1- F 4 12.68 0.86 0.093 6. LP ( 2) F 2 21. RY ( 1) B 1 1.14 1.21 0.033 6. LP ( 2) F 2 25. RY ( 5) B 1 0.79 2.42 0.039 7. LP ( 3) F 2 18. BD*( 1) B 1- F 3 42.44 0.44 0.121 7. LP ( 3) F 2 23. RY ( 3) B 1 0.92 2.17 0.040 7. LP ( 3) F 2 24. RY ( 4) B 1 1.34 2.19 0.048 8. LP ( 1) F 3 21. RY ( 1) B 1 2.29 1.61 0.054 8. LP ( 1) F 3 22. RY ( 2) B 1 0.76 1.61 0.031 8. LP ( 1) F 3 27. RY ( 7) B 1 0.61 3.93 0.044 9. LP ( 2) F 3 17. BD*( 1) B 1- F 2 12.68 0.86 0.093 9. LP ( 2) F 3 20. BD*( 1) B 1- F 4 12.68 0.86 0.093 9. LP ( 2) F 3 22. RY ( 2) B 1 0.85 1.21 0.029 9. LP ( 2) F 3 26. RY ( 6) B 1 0.59 2.42 0.034 10. LP ( 1) F 4 21. RY ( 1) B 1 2.29 1.61 0.054 10. LP ( 1) F 4 22. RY ( 2) B 1 0.76 1.61 0.031 10. LP ( 1) F 4 27. RY ( 7) B 1 0.61 3.93 0.044 11. LP ( 2) F 4 17. BD*( 1) B 1- F 2 12.68 0.86 0.093 11. LP ( 2) F 4 19. BD*( 2) B 1- F 3 12.68 0.86 0.093 11. LP ( 2) F 4 22. RY ( 2) B 1 0.85 1.21 0.029 11. LP ( 2) F 4 26. RY ( 6) B 1 0.59 2.42 0.034 12. LP ( 3) F 4 18. BD*( 1) B 1- F 3 42.44 0.44 0.121 12. LP ( 3) F 4 23. RY ( 3) B 1 0.92 2.17 0.040 12. LP ( 3) F 4 24. RY ( 4) B 1 1.34 2.19 0.048 13. BD ( 1) B 1- F 2 19. BD*( 2) B 1- F 3 0.60 1.38 0.026 13. BD ( 1) B 1- F 2 20. BD*( 1) B 1- F 4 0.60 1.38 0.026 15. BD ( 2) B 1- F 3 17. BD*( 1) B 1- F 2 0.60 1.38 0.026 15. BD ( 2) B 1- F 3 20. BD*( 1) B 1- F 4 0.60 1.38 0.026 16. BD ( 1) B 1- F 4 17. BD*( 1) B 1- F 2 0.60 1.38 0.026 16. BD ( 1) B 1- F 4 19. BD*( 2) B 1- F 3 0.60 1.38 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (BF3) ------ Lewis -------------------------------------- 1. CR ( 1) B 1 1.99999 -6.91291 2. CR ( 1) F 2 2.00000 -24.73008 3. CR ( 1) F 3 2.00000 -24.73008 4. CR ( 1) F 4 2.00000 -24.73008 5. LP ( 1) F 2 1.99044 -0.83614 22(v),27(v) 6. LP ( 2) F 2 1.94224 -0.43189 19(v),20(v),21(v),25(v) 7. LP ( 3) F 2 1.87659 -0.43415 18(v),24(v),23(v) 8. LP ( 1) F 3 1.99044 -0.83614 21(v),22(v),27(v) 9. LP ( 2) F 3 1.94224 -0.43189 17(v),20(v),22(v),26(v) 10. LP ( 1) F 4 1.99044 -0.83614 21(v),22(v),27(v) 11. LP ( 2) F 4 1.94224 -0.43189 17(v),19(v),22(v),26(v) 12. LP ( 3) F 4 1.87659 -0.43415 18(v),24(v),23(v) 13. BD ( 1) B 1- F 2 1.99653 -0.95043 19(g),20(g) 14. BD ( 1) B 1- F 3 1.99972 -0.47353 15. BD ( 2) B 1- F 3 1.99653 -0.95043 17(g),20(g) 16. BD ( 1) B 1- F 4 1.99653 -0.95043 17(g),19(g) ------ non-Lewis ---------------------------------- 17. BD*( 1) B 1- F 2 0.05707 0.43307 18. BD*( 1) B 1- F 3 0.23878 0.00186 19. BD*( 2) B 1- F 3 0.05707 0.43307 20. BD*( 1) B 1- F 4 0.05707 0.43307 21. RY ( 1) B 1 0.01715 0.77692 22. RY ( 2) B 1 0.01715 0.77692 23. RY ( 3) B 1 0.00544 1.73924 24. RY ( 4) B 1 0.00208 1.75596 25. RY ( 5) B 1 0.00142 1.98779 26. RY ( 6) B 1 0.00142 1.98779 27. RY ( 7) B 1 0.00109 3.09641 28. RY ( 8) B 1 0.00000 2.29969 29. RY ( 9) B 1 0.00000 1.09368 30. RY (10) B 1 0.00000 0.36641 31. RY ( 1) F 2 0.00062 2.44861 32. RY ( 2) F 2 0.00022 1.27089 33. RY ( 3) F 2 0.00020 1.76796 34. RY ( 4) F 2 0.00011 2.42450 35. RY ( 5) F 2 0.00005 1.80718 36. RY ( 6) F 2 0.00003 1.61311 37. RY ( 7) F 2 0.00002 2.36100 38. RY ( 8) F 2 0.00000 1.95011 39. RY ( 9) F 2 0.00000 1.79718 40. RY (10) F 2 0.00000 2.70932 41. RY ( 1) F 3 0.00062 2.44861 42. RY ( 2) F 3 0.00023 1.27089 43. RY ( 3) F 3 0.00020 1.76796 44. RY ( 4) F 3 0.00011 2.42450 45. RY ( 5) F 3 0.00005 1.80718 46. RY ( 6) F 3 0.00003 1.61311 47. RY ( 7) F 3 0.00002 2.36100 48. RY ( 8) F 3 0.00000 1.79718 49. RY ( 9) F 3 0.00000 1.95011 50. RY (10) F 3 0.00000 2.70932 51. RY ( 1) F 4 0.00062 2.44861 52. RY ( 2) F 4 0.00022 1.27089 53. RY ( 3) F 4 0.00020 1.76796 54. RY ( 4) F 4 0.00011 2.42450 55. RY ( 5) F 4 0.00005 1.80718 56. RY ( 6) F 4 0.00003 1.61311 57. RY ( 7) F 4 0.00002 2.36100 58. RY ( 8) F 4 0.00000 1.79718 59. RY ( 9) F 4 0.00000 1.95011 60. RY (10) F 4 0.00000 2.70932 ------------------------------- Total Lewis 31.54051 ( 98.5641%) Valence non-Lewis 0.41000 ( 1.2813%) Rydberg non-Lewis 0.04949 ( 0.1546%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 903258 words of 99977084 available 4 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 24 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 3.65 kcal/mol for reference 2 Delocalization list threshold set to 3.65 kcal/mol for reference 3 Delocalization list threshold set to 3.65 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Reference 1: rho*=0.58262, f(w)=0.93220 converged after 7 iterations Reference 2: rho*=0.90647, f(w)=0.95841 converged after 27 iterations Reference 3: rho*=0.90647, f(w)=0.95841 converged after 27 iterations Reference 4: rho*=0.90647, f(w)=0.95841 converged after 27 iterations Reference 5: rho*=0.45949, f(w)=0.90566 converged after 7 iterations Multi-ref( 5): D(W)=0.08172, F(W)=0.00163 converged after 208 iterations 4 reference structures have low weight (<35.0% of 72.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 5 1.00000 0.45949 0.04247 0.90566 0.94424 0.94424 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. B 0 1 2 1 2. F 1 3 0 0 3. F 2 0 2 0 4. F 1 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 78.77 2 (2) 7.72 B 1- F 2, ( B 1- F 3), ( F 2), F 3 3 (2) 7.72 ( B 1- F 3), B 1- F 4, F 3, ( F 4) 4 1.45 B 1- F 2, ( B 1- F 4), ( F 2), F 4 5 1.45 ( B 1- F 2), B 1- F 3, F 2, ( F 3) 6 1.45 B 1- F 3, ( B 1- F 4), ( F 3), F 4 7 1.45 ( B 1- F 2), B 1- F 4, F 2, ( F 4) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. B t 0.0000 1.0627 1.8746 1.0627 c --- 0.3326 0.4500 0.3326 i --- 0.7301 1.4246 0.7301 2. F t 1.0627 2.9373 0.0000 0.0000 c 0.3326 --- 0.0000 0.0000 i 0.7301 --- 0.0000 0.0000 3. F t 1.8746 0.0000 2.1254 0.0000 c 0.4500 0.0000 --- 0.0000 i 1.4246 0.0000 --- 0.0000 4. F t 1.0627 0.0000 0.0000 2.9373 c 0.3326 0.0000 0.0000 --- i 0.7301 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. B 4.0000 1.1153 2.8847 2. F 1.0627 0.3326 0.7301 3. F 1.8746 0.4500 1.4246 4. F 1.0627 0.3326 0.7301 $NRTSTR STR ! Wgt = 78.77% LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1195391 words (9.12 MB) Maximum scratch memory used by G09NBO was 26664 words (0.20 MB) Read Unf file /scratch/webmo-13362/286484/Gau-15481.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title BF3 NAtoms= 4 NBasis= 60 NBsUse= 60 ICharg= 0 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -324.553221908 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\B1F3\ZDANOVSKAIA\24-Aug-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ BF3\\0,1\B\F,1,1.317785\F,1,1.317784502,2,119.9999874\F,1,1.317784502, 2,119.9999874,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-324.5 532219\RMSD=3.073e-09\Dipole=0.,0.,0.\Quadrupole=-0.8809488,1.7618975, -0.8809488,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:11:01 2018.