Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286485/Gau-15578.inp" -scrdir="/scratch/webmo-13362/286485/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15579. 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; ----- BF2Cl ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.75606 B2 1.3154 B3 1.3154 A1 120.27364 A2 120.27364 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 17 0 0.000000 0.000000 1.756064 3 9 0 1.136012 0.000000 -0.663131 4 9 0 -1.136012 0.000000 -0.663131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.756064 0.000000 3 F 1.315396 2.672644 0.000000 4 F 1.315396 2.672644 2.272024 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 -0.447918 2 17 0 0.000000 0.000000 1.308146 3 9 0 0.000000 1.136012 -1.111049 4 9 0 0.000000 -1.136012 -1.111049 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3063351 4.6394817 3.1992934 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.2736757774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 5.30D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3087358. 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) = -684.889557587 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56434 -24.74011 -24.74011 -9.48321 -7.24476 Alpha occ. eigenvalues -- -7.23903 -7.23746 -6.91878 -1.25978 -1.23260 Alpha occ. eigenvalues -- -0.86122 -0.59603 -0.55673 -0.52106 -0.51260 Alpha occ. eigenvalues -- -0.45329 -0.44233 -0.42054 -0.35763 -0.34389 Alpha virt. eigenvalues -- -0.00370 0.06833 0.18590 0.19887 0.33151 Alpha virt. eigenvalues -- 0.36825 0.42522 0.43559 0.45982 0.48649 Alpha virt. eigenvalues -- 0.52170 0.64943 0.76925 0.83925 0.83968 Alpha virt. eigenvalues -- 0.85966 1.02224 1.06388 1.10956 1.14270 Alpha virt. eigenvalues -- 1.27575 1.30221 1.30275 1.34580 1.36790 Alpha virt. eigenvalues -- 1.55669 1.61789 1.64624 1.77688 1.80027 Alpha virt. eigenvalues -- 1.80148 1.83365 1.88153 1.95323 2.26047 Alpha virt. eigenvalues -- 2.27857 2.40856 2.77589 3.00948 3.25446 Alpha virt. eigenvalues -- 3.38360 4.17123 4.43341 4.53332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -101.56434 -24.74011 -24.74011 -9.48321 -7.24476 1 1 B 1S 0.00001 0.00003 0.00000 -0.00024 -0.00034 2 2S 0.00019 0.00136 0.00000 -0.00105 -0.00036 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00111 0.00000 0.00000 5 2PZ 0.00008 -0.00085 0.00000 -0.00063 0.00120 6 3S -0.00022 -0.00112 0.00000 0.00698 -0.00170 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00168 0.00000 0.00000 9 3PZ -0.00001 0.00096 0.00000 0.00428 -0.00044 10 4XX -0.00002 -0.00029 0.00000 -0.00035 -0.00007 11 4YY 0.00006 0.00043 0.00000 -0.00045 0.00101 12 4ZZ -0.00012 -0.00006 0.00000 -0.00136 0.00351 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00036 0.00000 0.00000 16 2 Cl 1S 0.99600 0.00000 0.00000 -0.28464 -0.00146 17 2S 0.01517 0.00003 0.00000 1.02230 0.00529 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 20 2PZ -0.00005 0.00000 0.00000 -0.00475 0.99044 21 3S -0.02106 0.00002 0.00000 0.07481 0.00035 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 24 3PZ 0.00003 -0.00007 0.00000 -0.00138 0.03069 25 4S 0.00166 -0.00049 0.00000 -0.01819 0.00108 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00036 0.00000 0.00000 28 4PZ -0.00007 0.00025 0.00000 0.00422 -0.00888 29 5XX 0.00757 0.00009 0.00000 -0.01634 -0.00006 30 5YY 0.00756 0.00005 0.00000 -0.01642 -0.00006 31 5ZZ 0.00757 0.00006 0.00000 -0.01584 -0.00217 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 35 3 F 1S -0.00001 0.70211 0.70205 -0.00008 0.00017 36 2S -0.00003 0.01380 0.01336 -0.00045 0.00101 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00001 -0.00043 -0.00041 0.00005 -0.00003 39 2PZ 0.00000 0.00028 0.00021 0.00002 0.00017 40 3S 0.00011 0.01107 0.01237 0.00125 -0.00314 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00002 0.00048 0.00033 -0.00053 0.00092 43 3PZ -0.00006 -0.00041 -0.00006 -0.00013 -0.00097 44 4XX -0.00004 -0.00572 -0.00608 -0.00050 0.00093 45 4YY -0.00001 -0.00618 -0.00627 -0.00012 0.00027 46 4ZZ -0.00007 -0.00588 -0.00614 -0.00024 0.00053 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00003 0.00024 0.00020 -0.00006 0.00021 50 4 F 1S -0.00001 0.70211 -0.70205 -0.00008 0.00017 51 2S -0.00003 0.01380 -0.01336 -0.00045 0.00101 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00001 0.00043 -0.00041 -0.00005 0.00003 54 2PZ 0.00000 0.00028 -0.00021 0.00002 0.00017 55 3S 0.00011 0.01107 -0.01237 0.00125 -0.00314 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00002 -0.00048 0.00033 0.00053 -0.00092 58 3PZ -0.00006 -0.00041 0.00006 -0.00013 -0.00097 59 4XX -0.00004 -0.00572 0.00608 -0.00050 0.00093 60 4YY -0.00001 -0.00618 0.00627 -0.00012 0.00027 61 4ZZ -0.00007 -0.00588 0.00614 -0.00024 0.00053 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00003 -0.00024 0.00020 0.00006 -0.00021 6 7 8 9 10 (B1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -7.23903 -7.23746 -6.91878 -1.25978 -1.23260 1 1 B 1S 0.00000 0.00000 0.99300 -0.08932 0.00000 2 2S 0.00000 0.00000 0.05420 0.12395 0.00000 3 2PX -0.00039 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00038 0.00000 0.00000 0.15655 5 2PZ 0.00000 0.00000 -0.00133 -0.07480 0.00000 6 3S 0.00000 0.00000 -0.01184 0.02157 0.00000 7 3PX 0.00165 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00193 0.00000 0.00000 -0.00346 9 3PZ 0.00000 0.00000 -0.00424 0.00256 0.00000 10 4XX 0.00000 0.00000 -0.01009 -0.01934 0.00000 11 4YY 0.00000 0.00000 -0.00739 0.02191 0.00000 12 4ZZ 0.00000 0.00000 -0.00832 -0.00710 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00056 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00096 0.00000 0.00000 -0.03734 16 2 Cl 1S 0.00000 0.00000 0.00002 0.00208 0.00000 17 2S 0.00000 0.00000 -0.00025 -0.00968 0.00000 18 2PX 0.99102 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.99104 0.00000 0.00000 -0.00234 20 2PZ 0.00000 0.00000 0.00058 0.00525 0.00000 21 3S 0.00000 0.00000 -0.00026 0.01391 0.00000 22 3PX 0.02855 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.02850 0.00000 0.00000 0.00456 24 3PZ 0.00000 0.00000 0.00073 -0.01344 0.00000 25 4S 0.00000 0.00000 0.00499 0.00884 0.00000 26 4PX -0.00826 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.00838 0.00000 0.00000 0.00248 28 4PZ 0.00000 0.00000 -0.00206 -0.00490 0.00000 29 5XX 0.00000 0.00000 -0.00023 -0.00139 0.00000 30 5YY 0.00000 0.00000 -0.00027 -0.00080 0.00000 31 5ZZ 0.00000 0.00000 -0.00087 0.00706 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.00030 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.00032 0.00000 0.00000 -0.00258 35 3 F 1S 0.00000 0.00000 -0.00012 -0.15630 -0.16208 36 2S 0.00000 -0.00003 0.00146 0.35894 0.37202 37 2PX 0.00005 0.00000 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0.00000 0.00226 61 4ZZ 0.00683 0.00000 0.00000 0.00000 0.00342 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.37429 57 3PY 0.00000 0.26282 58 3PZ 0.00000 0.00000 0.33656 59 4XX 0.00000 0.00000 0.00000 0.00086 60 4YY 0.00000 0.00000 0.00000 0.00047 0.00369 61 4ZZ 0.00000 0.00000 0.00000 0.00035 0.00045 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00207 62 4XY 0.00000 0.00102 63 4XZ 0.00000 0.00000 0.00036 64 4YZ 0.00000 0.00000 0.00000 0.00082 Gross orbital populations: 1 1 1 B 1S 1.99164 2 2S 0.53058 3 2PX 0.27201 4 2PY 0.52015 5 2PZ 0.54201 6 3S 0.14254 7 3PX 0.15695 8 3PY 0.06570 9 3PZ 0.09884 10 4XX -0.02396 11 4YY 0.04578 12 4ZZ 0.03923 13 4XY 0.02711 14 4XZ 0.01822 15 4YZ 0.06639 16 2 Cl 1S 1.99865 17 2S 1.98798 18 2PX 1.99182 19 2PY 1.99239 20 2PZ 1.98934 21 3S 1.45739 22 3PX 1.25682 23 3PY 1.32261 24 3PZ 1.07238 25 4S 0.53465 26 4PX 0.62089 27 4PY 0.61786 28 4PZ 0.32788 29 5XX -0.01922 30 5YY -0.02263 31 5ZZ 0.01030 32 5XY 0.00002 33 5XZ 0.00318 34 5YZ 0.00277 35 3 F 1S 1.99295 36 2S 0.96259 37 2PX 1.11553 38 2PY 1.07725 39 2PZ 1.13950 40 3S 0.86764 41 3PX 0.70653 42 3PY 0.58345 43 3PZ 0.65726 44 4XX 0.01725 45 4YY 0.03139 46 4ZZ 0.02116 47 4XY 0.00328 48 4XZ 0.00116 49 4YZ 0.00393 50 4 F 1S 1.99295 51 2S 0.96259 52 2PX 1.11553 53 2PY 1.07725 54 2PZ 1.13950 55 3S 0.86764 56 3PX 0.70653 57 3PY 0.58345 58 3PZ 0.65726 59 4XX 0.01725 60 4YY 0.03139 61 4ZZ 0.02116 62 4XY 0.00328 63 4XZ 0.00116 64 4YZ 0.00393 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.323128 0.309350 0.430357 0.430357 2 Cl 0.309350 16.928682 -0.046477 -0.046477 3 F 0.430357 -0.046477 8.819296 -0.022311 4 F 0.430357 -0.046477 -0.022311 8.819296 Mulliken charges: 1 1 B 0.506807 2 Cl -0.145078 3 F -0.180864 4 F -0.180864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.506807 2 Cl -0.145078 3 F -0.180864 4 F -0.180864 Electronic spatial extent (au): = 331.4019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1877 Tot= 0.1877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6837 YY= -28.8429 ZZ= -28.3694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9483 YY= -1.2109 ZZ= -0.7374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.0246 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8528 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3937 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7447 YYYY= -97.0536 ZZZZ= -219.6575 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.7922 XXZZ= -41.5420 YYZZ= -55.9727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.412736757774D+02 E-N=-1.910076734766D+03 KE= 6.819019104211D+02 Symmetry A1 KE= 4.839539505116D+02 Symmetry A2 KE= 6.500845897812D+00 Symmetry B1 KE= 5.094852335426D+01 Symmetry B2 KE= 1.404985906575D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.564342 136.906676 2 (A1)--O -24.740112 37.080201 3 (B2)--O -24.740111 37.078070 4 (A1)--O -9.483214 21.545197 5 (A1)--O -7.244761 20.532147 6 (B1)--O -7.239034 20.551485 7 (B2)--O -7.237463 20.552294 8 (A1)--O -6.918784 10.802302 9 (A1)--O -1.259778 3.652834 10 (B2)--O -1.232595 3.841912 11 (A1)--O -0.861218 2.977914 12 (A1)--O -0.596030 3.057895 13 (B2)--O -0.556734 3.016001 14 (A1)--O -0.521060 2.562189 15 (B1)--O -0.512597 2.576681 16 (A2)--O -0.453287 3.250423 17 (B2)--O -0.442328 3.277353 18 (A1)--O -0.420541 2.859620 19 (B1)--O -0.357626 2.346096 20 (B2)--O -0.343891 2.483665 21 (B1)--V -0.003700 1.903835 22 (A1)--V 0.068327 2.301838 23 (A1)--V 0.185897 1.676004 24 (B2)--V 0.198865 1.723806 25 (A1)--V 0.331507 1.710400 26 (B1)--V 0.368246 1.551400 27 (A1)--V 0.425216 2.670945 28 (B2)--V 0.435586 2.469004 29 (B1)--V 0.459824 2.507540 30 (A1)--V 0.486491 2.916710 31 (B2)--V 0.521700 2.825108 32 (A1)--V 0.649434 2.421054 33 (B1)--V 0.769247 2.544639 34 (A2)--V 0.839251 2.614744 35 (A1)--V 0.839680 2.619338 36 (B2)--V 0.859661 2.761900 37 (A1)--V 1.022241 2.729781 38 (A1)--V 1.063877 3.162844 39 (A2)--V 1.109561 4.118182 40 (B2)--V 1.142697 3.580378 41 (A2)--V 1.275753 2.790566 42 (B1)--V 1.302212 3.186852 43 (B2)--V 1.302753 3.990747 44 (B1)--V 1.345800 3.781086 45 (A1)--V 1.367904 3.844165 46 (A1)--V 1.556693 3.460201 47 (A1)--V 1.617885 4.027090 48 (B2)--V 1.646238 3.641401 49 (A1)--V 1.776879 3.215066 50 (B2)--V 1.800273 3.319989 51 (A2)--V 1.801477 2.832990 52 (B1)--V 1.833649 2.920860 53 (B2)--V 1.881527 3.425179 54 (A1)--V 1.953230 3.293528 55 (B1)--V 2.260467 3.538526 56 (B2)--V 2.278566 4.247371 57 (A2)--V 2.408565 3.548261 58 (A1)--V 2.775890 4.425705 59 (B2)--V 3.009485 5.508232 60 (A1)--V 3.254459 5.617348 61 (A1)--V 3.383605 8.062972 62 (A1)--V 4.171234 13.683763 63 (A1)--V 4.433407 13.225502 64 (B2)--V 4.533321 12.775793 Total kinetic energy from orbitals= 6.819019104211D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286485/Gau-15579.EIn" output file "/scratch/webmo-13362/286485/Gau-15579.EOu" message file "/scratch/webmo-13362/286485/Gau-15579.EMs" fchk file "/scratch/webmo-13362/286485/Gau-15579.EFC" mat. el file "/scratch/webmo-13362/286485/Gau-15579.EUF" Writing Wrt12E file "/scratch/webmo-13362/286485/Gau-15579.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 2080 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: BF2Cl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 B 1 s Cor( 1s) 1.99999 -6.91873 2 B 1 s Val( 2s) 0.52503 -0.05680 3 B 1 s Ryd( 3s) 0.00140 2.38911 4 B 1 s Ryd( 4s) 0.00017 1.05751 5 B 1 px Val( 2p) 0.39412 -0.07929 6 B 1 px Ryd( 3p) 0.00179 0.37348 7 B 1 py Val( 2p) 0.36525 0.13930 8 B 1 py Ryd( 3p) 0.01531 0.48941 9 B 1 pz Val( 2p) 0.50407 0.06131 10 B 1 pz Ryd( 3p) 0.01469 0.43427 11 B 1 dxy Ryd( 3d) 0.00215 1.66387 12 B 1 dxz Ryd( 3d) 0.00224 1.43182 13 B 1 dyz Ryd( 3d) 0.00403 1.89597 14 B 1 dx2y2 Ryd( 3d) 0.00101 1.92254 15 B 1 dz2 Ryd( 3d) 0.00389 1.89602 16 Cl 2 s Cor( 1s) 2.00000 -101.52755 17 Cl 2 s Cor( 2s) 1.99999 -9.51955 18 Cl 2 s Val( 3s) 1.86445 -0.75281 19 Cl 2 s Ryd( 4s) 0.00054 0.80142 20 Cl 2 s Ryd( 5s) 0.00001 4.25272 21 Cl 2 px Cor( 2p) 2.00000 -7.23900 22 Cl 2 px Val( 3p) 1.87329 -0.33763 23 Cl 2 px Ryd( 4p) 0.00057 0.46472 24 Cl 2 py Cor( 2p) 2.00000 -7.23743 25 Cl 2 py Val( 3p) 1.94597 -0.33410 26 Cl 2 py Ryd( 4p) 0.00022 0.49702 27 Cl 2 pz Cor( 2p) 1.99999 -7.24474 28 Cl 2 pz Val( 3p) 1.54078 -0.32455 29 Cl 2 pz Ryd( 4p) 0.00135 0.60821 30 Cl 2 dxy Ryd( 3d) 0.00002 0.84649 31 Cl 2 dxz Ryd( 3d) 0.00184 0.89180 32 Cl 2 dyz Ryd( 3d) 0.00168 0.94859 33 Cl 2 dx2y2 Ryd( 3d) 0.00003 0.84701 34 Cl 2 dz2 Ryd( 3d) 0.00597 1.14106 35 F 3 s Cor( 1s) 2.00000 -24.74008 36 F 3 s Val( 2s) 1.85298 -1.08355 37 F 3 s Ryd( 3s) 0.00065 2.32561 38 F 3 s Ryd( 4s) 0.00003 3.92661 39 F 3 px Val( 2p) 1.85912 -0.43982 40 F 3 px Ryd( 3p) 0.00026 1.26083 41 F 3 py Val( 2p) 1.84094 -0.47324 42 F 3 py Ryd( 3p) 0.00015 1.53722 43 F 3 pz Val( 2p) 1.89892 -0.45097 44 F 3 pz Ryd( 3p) 0.00023 1.43717 45 F 3 dxy Ryd( 3d) 0.00191 1.93002 46 F 3 dxz Ryd( 3d) 0.00070 1.84475 47 F 3 dyz Ryd( 3d) 0.00400 2.18011 48 F 3 dx2y2 Ryd( 3d) 0.00274 2.08154 49 F 3 dz2 Ryd( 3d) 0.00147 1.93275 50 F 4 s Cor( 1s) 2.00000 -24.74008 51 F 4 s Val( 2s) 1.85298 -1.08355 52 F 4 s Ryd( 3s) 0.00065 2.32561 53 F 4 s Ryd( 4s) 0.00003 3.92661 54 F 4 px Val( 2p) 1.85912 -0.43982 55 F 4 px Ryd( 3p) 0.00026 1.26083 56 F 4 py Val( 2p) 1.84094 -0.47324 57 F 4 py Ryd( 3p) 0.00015 1.53722 58 F 4 pz Val( 2p) 1.89892 -0.45097 59 F 4 pz Ryd( 3p) 0.00023 1.43717 60 F 4 dxy Ryd( 3d) 0.00191 1.93002 61 F 4 dxz Ryd( 3d) 0.00070 1.84475 62 F 4 dyz Ryd( 3d) 0.00400 2.18011 63 F 4 dx2y2 Ryd( 3d) 0.00274 2.08154 64 F 4 dz2 Ryd( 3d) 0.00147 1.93275 Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- B 1 1.16488 1.99999 1.78846 0.04667 3.83512 Cl 2 -0.23668 9.99997 7.22449 0.01222 17.23668 F 3 -0.46410 2.00000 7.45195 0.01215 9.46410 F 4 -0.46410 2.00000 7.45195 0.01215 9.46410 ==================================================================== * Total * 0.00000 15.99996 23.91685 0.08319 40.00000 Natural Population --------------------------------------------------------- Core 15.99996 ( 99.9998% of 16) Valence 23.91685 ( 99.6536% of 24) Natural Minimal Basis 39.91681 ( 99.7920% of 40) Natural Rydberg Basis 0.08319 ( 0.2080% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2s( 0.53)2p( 1.26)3p( 0.03)3d( 0.01) Cl 2 [core]3s( 1.86)3p( 5.36)3d( 0.01) F 3 [core]2s( 1.85)2p( 5.60)3d( 0.01) F 4 [core]2s( 1.85)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 39.49883 0.50117 8 6 0 6 1 1 2 2 1.87 39.51252 0.48748 8 4 0 8 1 1 3 2 1.86 39.37463 0.62537 8 3 0 9 0 1 4 2 1.71 39.37463 0.62537 8 3 0 9 0 1 5 2 1.68 39.37463 0.62537 8 3 0 9 0 1 6 2 1.67 38.73841 1.26159 8 1 0 11 0 3 7 2 1.42 38.16111 1.83889 8 0 0 12 0 4 8 3 1.87 39.51252 0.48748 8 4 0 8 1 1 9 2 1.87 39.51252 0.48748 8 4 0 8 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 23.51256 ( 97.969% of 24) ================== ============================= Total Lewis 39.51252 ( 98.781% of 40) ----------------------------------------------------- Valence non-Lewis 0.43451 ( 1.086% of 40) Rydberg non-Lewis 0.05297 ( 0.132% of 40) ================== ============================= Total non-Lewis 0.48748 ( 1.219% of 40) ------------------------------------------------------- (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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 5. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (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 9. (1.99038) LP ( 1)Cl 2 s( 77.93%)p 0.28( 22.05%)d 0.00( 0.02%) 0.0000 0.0000 0.8828 0.0055 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4696 -0.0065 0.0000 0.0000 0.0000 0.0007 -0.0130 10. (1.94729) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 11. (1.87527) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0300 0.0000 0.0000 0.0000 12. (1.98779) LP ( 1) F 3 s( 56.71%)p 0.76( 43.24%)d 0.00( 0.05%) 0.0000 0.7531 0.0064 -0.0018 0.0000 0.0000 0.5848 -0.0040 -0.3007 0.0022 0.0000 0.0000 0.0154 0.0142 0.0034 13. (1.93618) LP ( 2) F 3 s( 0.10%)p99.99( 99.78%)d 1.16( 0.12%) 0.0000 0.0321 0.0001 0.0000 0.0000 0.0000 -0.4892 -0.0009 -0.8709 -0.0023 0.0000 0.0000 0.0168 -0.0151 -0.0262 14. (1.98779) LP ( 1) F 4 s( 56.71%)p 0.76( 43.24%)d 0.00( 0.05%) 0.0000 0.7531 0.0064 -0.0018 0.0000 0.0000 -0.5848 0.0040 -0.3007 0.0022 0.0000 0.0000 -0.0154 0.0142 0.0034 15. (1.93618) LP ( 2) F 4 s( 0.10%)p99.99( 99.78%)d 1.16( 0.12%) 0.0000 0.0321 0.0001 0.0000 0.0000 0.0000 0.4892 0.0009 -0.8709 -0.0023 0.0000 0.0000 -0.0168 -0.0151 -0.0262 16. (1.86171) 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 0.9993 0.0027 0.0000 0.0000 0.0000 0.0000 0.0320 0.0190 0.0000 0.0000 0.0000 17. (1.99662) BD ( 1) B 1-Cl 2 ( 29.62%) 0.5443* B 1 s( 38.49%)p 1.59( 61.09%)d 0.01( 0.42%) 0.0000 0.6204 0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.7782 0.0735 0.0000 0.0000 0.0000 0.0094 0.0638 ( 70.38%) 0.8389*Cl 2 s( 22.06%)p 3.52( 77.55%)d 0.02( 0.40%) 0.0000 0.0000 0.4694 -0.0154 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8801 0.0290 0.0000 0.0000 0.0000 0.0019 0.0632 18. (1.99961) BD ( 1) B 1- F 3 ( 7.90%) 0.2811* B 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.9937 -0.0683 0.0000 0.0000 0.0000 0.0000 0.0792 -0.0400 0.0000 0.0000 0.0000 ( 92.10%) 0.9597* F 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0190 0.0000 0.0000 0.0000 19. (1.99687) BD ( 2) B 1- F 3 ( 16.51%) 0.4063* B 1 s( 30.71%)p 2.24( 68.93%)d 0.01( 0.36%) 0.0000 0.5541 -0.0057 -0.0005 0.0000 0.0000 0.7032 0.0534 -0.4368 -0.0346 0.0000 0.0000 -0.0510 -0.0255 -0.0178 ( 83.49%) 0.9137* F 3 s( 43.16%)p 1.31( 56.55%)d 0.01( 0.29%) 0.0000 0.6569 -0.0097 0.0023 0.0000 0.0000 -0.6451 0.0028 0.3865 -0.0009 0.0000 0.0000 -0.0418 -0.0336 -0.0071 20. (1.99687) BD ( 1) B 1- F 4 ( 16.51%) 0.4063* B 1 s( 30.71%)p 2.24( 68.93%)d 0.01( 0.36%) 0.0000 0.5541 -0.0057 -0.0005 0.0000 0.0000 -0.7032 -0.0534 -0.4368 -0.0346 0.0000 0.0000 0.0510 -0.0255 -0.0178 ( 83.49%) 0.9137* F 4 s( 43.16%)p 1.31( 56.55%)d 0.01( 0.29%) 0.0000 0.6569 -0.0097 0.0023 0.0000 0.0000 0.6451 -0.0028 0.3865 -0.0009 0.0000 0.0000 0.0418 -0.0336 -0.0071 ---------------- non-Lewis ---------------------------------------------------- 21. (0.05788) BD*( 1) B 1-Cl 2 ( 70.38%) 0.8389* B 1 s( 38.49%)p 1.59( 61.09%)d 0.01( 0.42%) 0.0000 0.6204 0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.7782 0.0735 0.0000 0.0000 0.0000 0.0094 0.0638 ( 29.62%) -0.5443*Cl 2 s( 22.06%)p 3.52( 77.55%)d 0.02( 0.40%) 0.0000 0.0000 0.4694 -0.0154 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8801 0.0290 0.0000 0.0000 0.0000 0.0019 0.0632 22. (0.25475) BD*( 1) B 1- F 3 ( 92.10%) 0.9597* B 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.9937 -0.0683 0.0000 0.0000 0.0000 0.0000 0.0792 -0.0400 0.0000 0.0000 0.0000 ( 7.90%) -0.2811* F 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0190 0.0000 0.0000 0.0000 23. (0.06094) BD*( 2) B 1- F 3 ( 83.49%) 0.9137* B 1 s( 30.71%)p 2.24( 68.93%)d 0.01( 0.36%) 0.0000 0.5541 -0.0057 -0.0005 0.0000 0.0000 0.7032 0.0534 -0.4368 -0.0346 0.0000 0.0000 -0.0510 -0.0255 -0.0178 ( 16.51%) -0.4063* F 3 s( 43.16%)p 1.31( 56.55%)d 0.01( 0.29%) 0.0000 0.6569 -0.0097 0.0023 0.0000 0.0000 -0.6451 0.0028 0.3865 -0.0009 0.0000 0.0000 -0.0418 -0.0336 -0.0071 24. (0.06094) BD*( 1) B 1- F 4 ( 83.49%) 0.9137* B 1 s( 30.71%)p 2.24( 68.93%)d 0.01( 0.36%) 0.0000 0.5541 -0.0057 -0.0005 0.0000 0.0000 -0.7032 -0.0534 -0.4368 -0.0346 0.0000 0.0000 0.0510 -0.0255 -0.0178 ( 16.51%) -0.4063* F 4 s( 43.16%)p 1.31( 56.55%)d 0.01( 0.29%) 0.0000 0.6569 -0.0097 0.0023 0.0000 0.0000 0.6451 -0.0028 0.3865 -0.0009 0.0000 0.0000 0.0418 -0.0336 -0.0071 25. (0.01856) RY ( 1) B 1 s( 0.00%)p 1.00( 86.88%)d 0.15( 13.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0966 0.9271 0.0000 0.0000 0.0000 0.0000 -0.3623 0.0000 0.0000 26. (0.01718) RY ( 2) B 1 s( 0.86%)p98.26( 84.73%)d16.72( 14.41%) 0.0000 0.0098 0.0915 0.0126 0.0000 0.0000 0.0000 0.0000 0.1078 -0.9141 0.0000 0.0000 0.0000 -0.1823 -0.3330 27. (0.00543) RY ( 3) B 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0000 0.0000 -0.0895 -0.0100 0.0000 0.0000 0.0000 0.0000 0.8607 -0.5012 0.0000 0.0000 0.0000 28. (0.00265) RY ( 4) B 1 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0395 0.3672 0.0000 0.0000 0.0000 0.0000 0.9293 0.0000 0.0000 29. (0.00221) RY ( 5) B 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0280 0.0000 0.0000 0.0000 0.0000 0.5030 0.8638 0.0000 0.0000 0.0000 30. (0.00202) RY ( 6) B 1 s( 21.66%)p 0.45( 9.82%)d 3.16( 68.52%) 0.0000 0.0002 0.3923 -0.2505 0.0000 0.0000 0.0000 0.0000 -0.0341 -0.3115 0.0000 0.0000 0.0000 0.4336 0.7051 31. (0.00113) RY ( 7) B 1 s( 85.12%)p 0.06( 4.82%)d 0.12( 10.06%) 0.0000 0.0082 0.9088 0.1588 0.0000 0.0000 0.0000 0.0000 -0.0023 0.2195 0.0000 0.0000 0.0000 -0.0698 -0.3094 32. (0.00001) RY ( 8) B 1 s( 35.27%)p 0.01( 0.49%)d 1.82( 64.24%) 33. (0.00000) RY ( 9) B 1 s( 57.17%)p 0.01( 0.66%)d 0.74( 42.16%) 34. (0.00000) RY (10) B 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 35. (0.00052) RY ( 1)Cl 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0000 0.0000 36. (0.00044) RY ( 2)Cl 2 s( 0.00%)p 1.00( 64.82%)d 0.54( 35.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5931 0.0000 0.0000 0.0000 37. (0.00037) RY ( 3)Cl 2 s( 48.05%)p 0.75( 36.05%)d 0.33( 15.90%) 0.0000 0.0000 0.0119 0.6868 -0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0479 -0.5985 0.0000 0.0000 0.0000 0.2353 -0.3220 38. (0.00008) RY ( 4)Cl 2 s( 10.85%)p 0.21( 2.28%)d 8.01( 86.87%) 39. (0.00005) RY ( 5)Cl 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 40. (0.00002) RY ( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00001) RY ( 7)Cl 2 s( 16.26%)p 2.77( 45.06%)d 2.38( 38.68%) 42. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 35.27%)d 1.84( 64.73%) 43. (0.00000) RY ( 9)Cl 2 s( 71.83%)p 0.03( 1.86%)d 0.37( 26.31%) 44. (0.00000) RY (10)Cl 2 s( 53.02%)p 0.29( 15.16%)d 0.60( 31.83%) 45. (0.00058) RY ( 1) F 3 s( 72.37%)p 0.30( 22.02%)d 0.08( 5.61%) 0.0000 0.0006 0.8418 0.1227 0.0000 0.0000 -0.0114 0.0802 -0.0010 0.4622 0.0000 0.0000 -0.1582 0.1763 0.0034 46. (0.00025) RY ( 2) F 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.9988 0.0000 0.0000 0.0000 0.0000 0.0457 0.0184 0.0000 0.0000 0.0000 47. (0.00017) RY ( 3) F 3 s( 16.59%)p 4.64( 76.95%)d 0.39( 6.45%) 0.0000 0.0018 0.4072 0.0100 0.0000 0.0000 -0.0042 -0.6234 0.0129 -0.6170 0.0000 0.0000 0.0966 0.0407 -0.2314 48. (0.00007) RY ( 4) F 3 s( 3.67%)p20.16( 73.99%)d 6.09( 22.34%) 49. (0.00005) RY ( 5) F 3 s( 4.03%)p 5.86( 23.60%)d17.97( 72.37%) 50. (0.00003) RY ( 6) F 3 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 51. (0.00001) RY ( 7) F 3 s( 68.68%)p 0.00( 0.08%)d 0.45( 31.24%) 52. (0.00000) RY ( 8) F 3 s( 10.22%)p 0.24( 2.45%)d 8.55( 87.33%) 53. (0.00000) RY ( 9) F 3 s( 24.47%)p 0.05( 1.33%)d 3.03( 74.20%) 54. (0.00000) RY (10) F 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 55. (0.00058) RY ( 1) F 4 s( 72.37%)p 0.30( 22.02%)d 0.08( 5.61%) 0.0000 0.0006 0.8418 0.1227 0.0000 0.0000 0.0114 -0.0802 -0.0010 0.4622 0.0000 0.0000 0.1582 0.1763 0.0034 56. (0.00025) RY ( 2) F 4 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9988 0.0000 0.0000 0.0000 0.0000 -0.0457 0.0184 0.0000 0.0000 0.0000 57. (0.00017) RY ( 3) F 4 s( 16.59%)p 4.64( 76.95%)d 0.39( 6.45%) 0.0000 0.0018 0.4072 0.0100 0.0000 0.0000 0.0042 0.6234 0.0129 -0.6170 0.0000 0.0000 -0.0966 0.0407 -0.2314 58. (0.00007) RY ( 4) F 4 s( 3.67%)p20.16( 73.99%)d 6.09( 22.34%) 59. (0.00005) RY ( 5) F 4 s( 4.03%)p 5.86( 23.60%)d17.97( 72.37%) 60. (0.00003) RY ( 6) F 4 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 61. (0.00001) RY ( 7) F 4 s( 68.68%)p 0.00( 0.08%)d 0.45( 31.24%) 62. (0.00000) RY ( 8) F 4 s( 10.22%)p 0.24( 2.45%)d 8.55( 87.33%) 63. (0.00000) RY ( 9) F 4 s( 24.47%)p 0.05( 1.33%)d 3.03( 74.20%) 64. (0.00000) RY (10) F 4 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 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 =============================================================================== 10. LP ( 2)Cl 2 -- -- 93.1 270.0 -- -- -- -- 11. LP ( 3)Cl 2 -- -- 94.1 180.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 117.0 90.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 150.2 270.0 -- -- -- -- 14. LP ( 1) F 4 -- -- 117.0 270.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 150.2 90.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 89.9 0.2 -- -- -- -- 18. BD ( 1) B 1- F 3 120.3 90.0 91.9 175.5 85.1 89.9 180.2 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-:Cl 2 51.6/48.4 4.1296 18 11 19 20 11 2. F 3:- B 1-: F 4 50.4/49.6 4.1161 18 16 19 20 16 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 9. LP ( 1)Cl 2 23. BD*( 2) B 1- F 3 0.55 1.06 0.022 9. LP ( 1)Cl 2 24. BD*( 1) B 1- F 4 0.55 1.06 0.022 9. LP ( 1)Cl 2 26. RY ( 2) B 1 2.11 1.33 0.047 9. LP ( 1)Cl 2 31. RY ( 7) B 1 0.79 3.26 0.045 10. LP ( 2)Cl 2 23. BD*( 2) B 1- F 3 9.48 0.70 0.073 10. LP ( 2)Cl 2 24. BD*( 1) B 1- F 4 9.48 0.70 0.073 10. LP ( 2)Cl 2 28. RY ( 4) B 1 0.59 1.96 0.031 10. LP ( 2)Cl 2 35. RY ( 1)Cl 2 0.53 1.27 0.023 11. LP ( 3)Cl 2 22. BD*( 1) B 1- F 3 31.09 0.31 0.087 11. LP ( 3)Cl 2 27. RY ( 3) B 1 0.57 1.93 0.030 11. LP ( 3)Cl 2 29. RY ( 5) B 1 0.93 1.83 0.037 12. LP ( 1) F 3 25. RY ( 1) B 1 3.88 1.51 0.068 12. LP ( 1) F 3 26. RY ( 2) B 1 1.51 1.45 0.042 13. LP ( 2) F 3 21. BD*( 1) B 1-Cl 2 11.59 0.65 0.078 13. LP ( 2) F 3 24. BD*( 1) B 1- F 4 14.83 0.81 0.098 13. LP ( 2) F 3 26. RY ( 2) B 1 1.57 1.08 0.037 13. LP ( 2) F 3 30. RY ( 6) B 1 0.75 2.13 0.036 14. LP ( 1) F 4 25. RY ( 1) B 1 3.88 1.51 0.068 14. LP ( 1) F 4 26. RY ( 2) B 1 1.51 1.45 0.042 15. LP ( 2) F 4 21. BD*( 1) B 1-Cl 2 11.59 0.65 0.078 15. LP ( 2) F 4 23. BD*( 2) B 1- F 3 14.83 0.81 0.098 15. LP ( 2) F 4 26. RY ( 2) B 1 1.57 1.08 0.037 15. LP ( 2) F 4 30. RY ( 6) B 1 0.75 2.13 0.036 16. LP ( 3) F 4 22. BD*( 1) B 1- F 3 44.92 0.41 0.121 16. LP ( 3) F 4 27. RY ( 3) B 1 0.86 2.03 0.037 16. LP ( 3) F 4 29. RY ( 5) B 1 1.70 1.93 0.051 19. BD ( 2) B 1- F 3 21. BD*( 1) B 1-Cl 2 0.53 1.21 0.023 19. BD ( 2) B 1- F 3 24. BD*( 1) B 1- F 4 0.53 1.37 0.024 20. BD ( 1) B 1- F 4 21. BD*( 1) B 1-Cl 2 0.53 1.21 0.023 20. BD ( 1) B 1- F 4 23. BD*( 2) B 1- F 3 0.53 1.37 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (BF2Cl) ------ Lewis -------------------------------------- 1. CR ( 1) B 1 1.99999 -6.91873 2. CR ( 1)Cl 2 2.00000 -101.52755 3. CR ( 2)Cl 2 1.99999 -9.51955 4. CR ( 3)Cl 2 2.00000 -7.23900 5. CR ( 4)Cl 2 2.00000 -7.23743 6. CR ( 5)Cl 2 1.99999 -7.24474 7. CR ( 1) F 3 2.00000 -24.74008 8. CR ( 1) F 4 2.00000 -24.74008 9. LP ( 1)Cl 2 1.99038 -0.68585 26(v),31(v),23(v),24(v) 10. LP ( 2)Cl 2 1.94729 -0.33391 23(v),24(v),28(v),35(g) 11. LP ( 3)Cl 2 1.87527 -0.33755 22(v),29(v),27(v) 12. LP ( 1) F 3 1.98779 -0.80297 25(v),26(v) 13. LP ( 2) F 3 1.93618 -0.44049 24(v),21(v),26(v),30(v) 14. LP ( 1) F 4 1.98779 -0.80297 25(v),26(v) 15. LP ( 2) F 4 1.93618 -0.44049 23(v),21(v),26(v),30(v) 16. LP ( 3) F 4 1.86171 -0.44134 22(v),29(v),27(v) 17. BD ( 1) B 1-Cl 2 1.99662 -0.64234 18. BD ( 1) B 1- F 3 1.99961 -0.48293 19. BD ( 2) B 1- F 3 1.99687 -0.99824 24(g),21(g) 20. BD ( 1) B 1- F 4 1.99687 -0.99824 23(g),21(g) ------ non-Lewis ---------------------------------- 21. BD*( 1) B 1-Cl 2 0.05788 0.21295 22. BD*( 1) B 1- F 3 0.25475 -0.02914 23. BD*( 2) B 1- F 3 0.06094 0.37015 24. BD*( 1) B 1- F 4 0.06094 0.37015 25. RY ( 1) B 1 0.01856 0.70285 26. RY ( 2) B 1 0.01718 0.64424 27. RY ( 3) B 1 0.00543 1.58917 28. RY ( 4) B 1 0.00265 1.62971 29. RY ( 5) B 1 0.00221 1.48847 30. RY ( 6) B 1 0.00202 1.69261 31. RY ( 7) B 1 0.00113 2.57763 32. RY ( 8) B 1 0.00001 1.31681 33. RY ( 9) B 1 0.00000 1.43137 34. RY (10) B 1 0.00000 0.38298 35. RY ( 1)Cl 2 0.00052 0.93690 36. RY ( 2)Cl 2 0.00044 0.55627 37. RY ( 3)Cl 2 0.00037 0.83853 38. RY ( 4)Cl 2 0.00008 1.33372 39. RY ( 5)Cl 2 0.00005 0.50853 40. RY ( 6)Cl 2 0.00002 0.84649 41. RY ( 7)Cl 2 0.00001 0.61600 42. RY ( 8)Cl 2 0.00000 0.80017 43. RY ( 9)Cl 2 0.00000 2.71556 44. RY (10)Cl 2 0.00000 2.13682 45. RY ( 1) F 3 0.00058 2.21787 46. RY ( 2) F 3 0.00025 1.25583 47. RY ( 3) F 3 0.00017 1.65232 48. RY ( 4) F 3 0.00007 1.63157 49. RY ( 5) F 3 0.00005 1.75391 50. RY ( 6) F 3 0.00003 1.80134 51. RY ( 7) F 3 0.00001 3.23308 52. RY ( 8) F 3 0.00000 2.78511 53. RY ( 9) F 3 0.00000 2.15148 54. RY (10) F 3 0.00000 1.97993 55. RY ( 1) F 4 0.00058 2.21787 56. RY ( 2) F 4 0.00025 1.25585 57. RY ( 3) F 4 0.00017 1.65232 58. RY ( 4) F 4 0.00007 1.63157 59. RY ( 5) F 4 0.00005 1.75391 60. RY ( 6) F 4 0.00003 1.80134 61. RY ( 7) F 4 0.00001 3.23308 62. RY ( 8) F 4 0.00000 2.78511 63. RY ( 9) F 4 0.00000 2.15148 64. RY (10) F 4 0.00000 1.97993 ------------------------------- Total Lewis 39.51252 ( 98.7813%) Valence non-Lewis 0.43451 ( 1.0863%) Rydberg non-Lewis 0.05297 ( 0.1324%) ------------------------------- Total unit 1 40.00000 (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 : 932138 words of 99975592 available 7 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 22 bonding pattern(s); 7 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.54 kcal/mol for reference 3 Delocalization list threshold set to 3.54 kcal/mol for reference 4 Delocalization list threshold set to 3.54 kcal/mol for reference 5 Delocalization list threshold set to 3.54 kcal/mol for reference 6 Delocalization list threshold set to 1.00 kcal/mol for reference 7 Reference 1: rho*=0.62537, f(w)=0.93166 converged after 16 iterations Reference 2: rho*=0.50093, f(w)=0.90696 converged after 10 iterations Reference 3: rho*=0.94260, f(w)=0.95644 converged after 34 iterations Reference 4: rho*=0.81816, f(w)=0.94941 converged after 29 iterations Reference 5: rho*=0.94260, f(w)=0.95644 converged after 34 iterations Reference 6: rho*=0.81816, f(w)=0.94941 converged after 29 iterations Reference 7: rho*=0.48748, f(w)=0.90368 converged after 16 iterations Multi-ref( 7): D(W)=0.07751, F(W)=0.07648 converged after 236 iterations 5 reference structures have low weight (<35.0% of 40.5%); discarded Multi-ref( 2): D(W)=0.07755, F(W)=0.07597 converged after 212 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 0.47710 0.50093 0.04553 0.90696 0.94146 0.94146 7 0.52290 0.48748 0.04373 0.90368 0.93937 0.93937 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. B 0 1 2 1 2. Cl 1 3 0 0 3. F 2 0 2 0 4. F 1 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 44.60 2*(2) 40.65 B 1-Cl 2, ( B 1- F 3), (Cl 2), F 3 3 (2) 8.67 ( B 1- F 3), B 1- F 4, F 3, ( F 4) 4 1.53 B 1-Cl 2, ( B 1- F 4), (Cl 2), F 4 5 0.92 B 1- F 3, ( B 1- F 4), ( F 3), F 4 6 0.84 B 1-Cl 2, ( B 1- F 3), ( B 1- F 3), B 1- F 4, (Cl 2), F 3, F 3, ( F 4) 7 0.76 ( B 1-Cl 2), B 1- F 3, Cl 2, ( F 3) 8 0.76 ( B 1-Cl 2), B 1- F 4, Cl 2, ( F 4) 9 0.63 B 1-Cl 2, B 1-Cl 2, ( B 1- F 3), ( B 1- F 3), (Cl 2), (Cl 2), F 3, F 3 10 0.63 B 1-Cl 2, B 1-Cl 2, ( B 1- F 3), ( B 1- F 4), (Cl 2), (Cl 2), F 3, F 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. B t 0.0000 1.4403 1.4878 1.0719 c --- 0.6371 0.3951 0.3266 i --- 0.8032 1.0928 0.7453 2. Cl t 1.4403 2.5597 0.0000 0.0000 c 0.6371 --- 0.0000 0.0000 i 0.8032 --- 0.0000 0.0000 3. F t 1.4878 0.0000 2.5122 0.0000 c 0.3951 0.0000 --- 0.0000 i 1.0928 0.0000 --- 0.0000 4. F t 1.0719 0.0000 0.0000 2.9281 c 0.3266 0.0000 0.0000 --- i 0.7453 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. B 4.0000 1.3588 2.6412 2. Cl 1.4403 0.6371 0.8032 3. F 1.4878 0.3951 1.0928 4. F 1.0719 0.3266 0.7453 $NRTSTR STR ! Wgt = 44.60% LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END END STR ! Wgt = 40.65% LONE 2 2 3 3 4 3 END BOND D 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1264883 words (9.65 MB) Maximum scratch memory used by G09NBO was 29196 words (0.22 MB) Read Unf file /scratch/webmo-13362/286485/Gau-15579.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title BF2Cl NAtoms= 4 NBasis= 64 NBsUse= 64 ICharg= 0 Multip= 1 NE= 40 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= -684.889557587 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\B1Cl1F2\ZDANOVSKAIA\24-Aug-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\BF2Cl\\0,1\B\Cl,1,1.756064\F,1,1.315395753,2,120.273644\F,1,1.31539 5753,2,120.273644,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-68 4.8895576\RMSD=1.676e-09\Dipole=0.,0.,-0.0738586\Quadrupole=-0.9002744 ,1.4485034,-0.548229,0.,0.,0.\PG=C02V [C2(B1Cl1),SGV(F2)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:12:20 2018.