Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286401/Gau-27776.inp" -scrdir="/scratch/webmo-13362/286401/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27777. 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 16-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; --- FBr --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F Br 1 B1 Variables: B1 1.78693 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.786932 --------------------------------------------------------------------- Stoichiometry BrF Framework group C*V[C*(FBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.421423 2 35 0 0.000000 0.000000 0.365509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.3362514 10.3362514 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 0.7001713090D+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 **** 2 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 111 primitive gaussians, 45 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 93.2832478829 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.53D-03 NBF= 24 3 9 9 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 24 3 9 9 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1551323. 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) = -2671.47189018 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.97855 -61.93864 -56.46290 -56.45556 -56.45556 Alpha occ. eigenvalues -- -24.72452 -8.64978 -6.61046 -6.58749 -6.58749 Alpha occ. eigenvalues -- -2.72461 -2.71828 -2.71828 -2.70000 -2.69990 Alpha occ. eigenvalues -- -1.19053 -0.78326 -0.49276 -0.44418 -0.44418 Alpha occ. eigenvalues -- -0.30457 -0.30457 Alpha virt. eigenvalues -- -0.12593 0.22571 0.42942 0.43048 0.43048 Alpha virt. eigenvalues -- 0.43770 0.43776 0.48640 0.48640 0.61161 Alpha virt. eigenvalues -- 1.13091 1.24435 1.24435 1.48259 1.63333 Alpha virt. eigenvalues -- 1.83808 1.83809 1.91296 1.91296 2.32823 Alpha virt. eigenvalues -- 3.84585 8.50275 71.95192 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.97855 -61.93864 -56.46290 -56.45556 -56.45556 1 1 F 1S -0.00007 -0.00063 0.00045 0.00000 0.00000 2 2S -0.00044 -0.00380 0.00366 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00005 5 2PZ -0.00011 -0.00096 0.00130 0.00000 0.00000 6 3S 0.00110 0.00938 -0.00877 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00046 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00046 9 3PZ -0.00020 -0.00186 -0.00647 0.00000 0.00000 10 4XX -0.00035 -0.00295 0.00332 0.00000 0.00000 11 4YY -0.00035 -0.00295 0.00332 0.00000 0.00000 12 4ZZ -0.00025 -0.00216 -0.00231 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00035 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 16 2 Br 1S 0.99472 -0.42184 -0.00064 0.00000 0.00000 17 2S 0.03168 1.16446 0.00217 0.00000 0.00000 18 3S -0.04136 -0.27042 -0.00160 0.00000 0.00000 19 4S -0.04151 -0.39373 -0.00024 0.00000 0.00000 20 5S -0.02431 -0.21314 -0.00057 0.00000 0.00000 21 6S -0.01617 -0.14182 -0.00350 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 0.97715 0.00000 23 7PY 0.00000 0.00000 0.00000 0.00000 0.97715 24 7PZ -0.00001 -0.00157 0.97691 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.06109 0.00000 26 8PY 0.00000 0.00000 0.00000 0.00000 0.06109 27 8PZ 0.00002 0.00000 0.06190 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 -0.01774 0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 -0.01774 30 9PZ -0.00005 -0.00042 -0.02019 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00738 0.00000 32 10PY 0.00000 0.00000 0.00000 0.00000 0.00738 33 10PZ 0.00006 0.00048 0.00484 0.00000 0.00000 34 11XX 0.03940 0.35163 0.00145 0.00000 0.00000 35 11YY 0.03940 0.35163 0.00145 0.00000 0.00000 36 11ZZ 0.03939 0.35163 0.00096 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 40 12XX 0.00955 0.08364 0.00127 0.00000 0.00000 41 12YY 0.00955 0.08364 0.00127 0.00000 0.00000 42 12ZZ 0.00962 0.08423 0.00662 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -24.72452 -8.64978 -6.61046 -6.58749 -6.58749 1 1 F 1S 0.99304 0.00078 -0.00014 0.00000 0.00000 2 2S 0.01956 0.00492 -0.00160 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00004 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 5 2PZ 0.00059 0.00132 -0.00066 0.00000 0.00000 6 3S 0.01499 -0.01191 0.00343 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 9 3PZ -0.00001 0.00315 0.00380 0.00000 0.00000 10 4XX -0.00796 0.00362 -0.00147 0.00000 0.00000 11 4YY -0.00796 0.00362 -0.00147 0.00000 0.00000 12 4ZZ -0.00802 0.00299 0.00156 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 16 2 Br 1S 0.00000 0.16799 0.00150 0.00000 0.00000 17 2S -0.00003 -0.93870 -0.00888 0.00000 0.00000 18 3S 0.00008 0.86041 0.00951 0.00000 0.00000 19 4S 0.00013 1.24527 0.01043 0.00000 0.00000 20 5S 0.00061 0.31005 0.00248 0.00000 0.00000 21 6S -0.00187 0.20836 0.00440 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 -0.43176 0.00000 23 7PY 0.00000 0.00000 0.00000 0.00000 -0.43176 24 7PZ -0.00004 0.00384 -0.43148 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 1.05979 0.00000 26 8PY 0.00000 0.00000 0.00000 0.00000 1.05979 27 8PZ 0.00013 -0.00940 1.05869 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.02589 0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 0.02589 30 9PZ -0.00022 0.00038 0.02890 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 -0.00600 0.00000 32 10PY 0.00000 0.00000 0.00000 0.00000 -0.00600 33 10PZ 0.00055 -0.00032 -0.00523 0.00000 0.00000 34 11XX -0.00007 -0.43636 -0.00273 0.00000 0.00000 35 11YY -0.00007 -0.43636 -0.00273 0.00000 0.00000 36 11ZZ -0.00009 -0.43172 -0.00816 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 -0.00359 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00359 40 12XX 0.00040 -0.12154 -0.00190 0.00000 0.00000 41 12YY 0.00040 -0.12154 -0.00190 0.00000 0.00000 42 12ZZ 0.00053 -0.12272 -0.00491 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00006 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -2.72461 -2.71828 -2.71828 -2.70000 -2.69990 1 1 F 1S -0.00118 0.00000 0.00000 0.00000 0.00000 2 2S 0.00333 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00055 0.00000 0.00000 4 2PY 0.00000 -0.00055 0.00000 0.00000 0.00000 5 2PZ 0.00274 0.00000 0.00000 0.00000 0.00000 6 3S -0.00373 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00067 0.00000 0.00000 8 3PY 0.00000 0.00067 0.00000 0.00000 0.00000 9 3PZ 0.00168 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00018 0.00000 0.00000 0.00000 -0.00008 11 4YY 0.00018 0.00000 0.00000 0.00000 0.00008 12 4ZZ 0.00446 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00009 0.00000 14 4XZ 0.00000 0.00000 -0.00039 0.00000 0.00000 15 4YZ 0.00000 -0.00039 0.00000 0.00000 0.00000 16 2 Br 1S -0.00083 0.00000 0.00000 0.00000 0.00000 17 2S 0.00551 0.00000 0.00000 0.00000 0.00000 18 3S -0.00698 0.00000 0.00000 0.00000 0.00000 19 4S -0.00818 0.00000 0.00000 0.00000 0.00000 20 5S 0.00139 0.00000 0.00000 0.00000 0.00000 21 6S 0.00575 0.00000 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 -0.00161 0.00000 0.00000 23 7PY 0.00000 -0.00161 0.00000 0.00000 0.00000 24 7PZ -0.00167 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00425 0.00000 0.00000 26 8PY 0.00000 0.00425 0.00000 0.00000 0.00000 27 8PZ 0.00433 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 -0.00099 0.00000 0.00000 29 9PY 0.00000 -0.00099 0.00000 0.00000 0.00000 30 9PZ 0.00009 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00011 0.00000 0.00000 32 10PY 0.00000 0.00011 0.00000 0.00000 0.00000 33 10PZ -0.00112 0.00000 0.00000 0.00000 0.00000 34 11XX -0.49458 0.00000 0.00000 0.00000 0.86244 35 11YY -0.49458 0.00000 0.00000 0.00000 -0.86244 36 11ZZ 0.99855 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.99586 0.00000 38 11XZ 0.00000 0.00000 0.99570 0.00000 0.00000 39 11YZ 0.00000 0.99570 0.00000 0.00000 0.00000 40 12XX -0.01257 0.00000 0.00000 0.00000 0.01756 41 12YY -0.01257 0.00000 0.00000 0.00000 -0.01756 42 12ZZ 0.01927 0.00000 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.02026 0.00000 44 12XZ 0.00000 0.00000 0.02103 0.00000 0.00000 45 12YZ 0.00000 0.02103 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -1.19053 -0.78326 -0.49276 -0.44418 -0.44418 1 1 F 1S -0.22629 -0.06776 0.03981 0.00000 0.00000 2 2S 0.50458 0.14805 -0.06729 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.59527 4 2PY 0.00000 0.00000 0.00000 0.59527 0.00000 5 2PZ 0.06760 -0.14084 0.50955 0.00000 0.00000 6 3S 0.48868 0.20949 -0.17506 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.40917 8 3PY 0.00000 0.00000 0.00000 0.40917 0.00000 9 3PZ 0.04839 -0.07402 0.34412 0.00000 0.00000 10 4XX 0.00440 0.00067 0.00474 0.00000 0.00000 11 4YY 0.00440 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0.01035 0.00000 0.00000 0.00000 0.05097 41 12YY 0.01035 0.00000 0.00000 0.00000 0.01658 42 12ZZ 0.04376 0.00000 0.00000 0.00000 0.01712 43 12XY 0.00000 0.00785 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00760 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00760 0.00000 41 42 43 44 45 41 12YY 0.05097 42 12ZZ 0.01712 0.06206 43 12XY 0.00000 0.00000 0.00082 44 12XZ 0.00000 0.00000 0.00000 0.00783 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00783 Gross orbital populations: 1 1 1 F 1S 1.99340 2 2S 0.96193 3 2PX 1.21887 4 2PY 1.21887 5 2PZ 0.80881 6 3S 0.98127 7 3PX 0.74959 8 3PY 0.74959 9 3PZ 0.55906 10 4XX 0.00436 11 4YY 0.00436 12 4ZZ 0.04133 13 4XY 0.00000 14 4XZ 0.00331 15 4YZ 0.00331 16 2 Br 1S 2.00253 17 2S 2.18102 18 3S 0.74795 19 4S 1.67293 20 5S 1.24329 21 6S 0.76459 22 7PX 1.99761 23 7PY 1.99761 24 7PZ 1.99580 25 8PX 1.99474 26 8PY 1.99474 27 8PZ 1.98888 28 9PX 1.11346 29 9PY 1.11346 30 9PZ 0.48036 31 10PX 0.89473 32 10PY 0.89473 33 10PZ 0.19109 34 11XX 1.05514 35 11YY 1.05514 36 11ZZ 1.05748 37 11XY 1.99133 38 11XZ 1.99122 39 11YZ 1.99122 40 12XX 0.05535 41 12YY 0.05535 42 12ZZ 0.09860 43 12XY 0.00867 44 12XZ 0.03648 45 12YZ 0.03648 Condensed to atoms (all electrons): 1 2 1 F 9.180160 0.117893 2 Br 0.117893 34.584054 Mulliken charges: 1 1 F -0.298053 2 Br 0.298053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.298053 2 Br 0.298053 Electronic spatial extent (au): = 131.3730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3571 Tot= 1.3571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7443 YY= -22.7443 ZZ= -21.4120 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4441 YY= -0.4441 ZZ= 0.8882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2380 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1520 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1520 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4846 YYYY= -22.4846 ZZZZ= -83.7522 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4949 XXZZ= -18.4794 YYZZ= -18.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.328324788288D+01 E-N=-6.557340542460D+03 KE= 2.655203430078D+03 Symmetry A1 KE= 1.930259327887D+03 Symmetry A2 KE= 4.282105549604D+01 Symmetry B1 KE= 3.410615233478D+02 Symmetry B2 KE= 3.410615233478D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.978548 583.608901 2 O -61.938641 119.652018 3 O -56.462903 117.107958 4 O -56.455556 117.151671 5 O -56.455556 117.151671 6 O -24.724522 37.086318 7 O -8.649782 27.634356 8 O -6.610457 26.122844 9 O -6.587492 26.155369 10 O -6.587492 26.155369 11 O -2.724607 21.393400 12 O -2.718285 21.404472 13 O -2.718285 21.404472 14 O -2.700000 21.410528 15 O -2.699896 21.410415 16 O -1.190530 3.811924 17 O -0.783257 4.136364 18 O -0.492755 3.165165 19 O -0.444181 2.941623 20 O -0.444181 2.941623 21 O -0.304572 2.877627 22 O -0.304572 2.877627 23 V -0.125926 3.371747 24 V 0.225709 1.558697 25 V 0.429417 3.266939 26 V 0.430480 2.423822 27 V 0.430480 2.423822 28 V 0.437696 2.079043 29 V 0.437757 2.079155 30 V 0.486401 3.204012 31 V 0.486401 3.204012 32 V 0.611612 2.678202 33 V 1.130909 3.776592 34 V 1.244351 4.503362 35 V 1.244351 4.503362 36 V 1.482588 6.249397 37 V 1.633331 3.520600 38 V 1.838085 2.812636 39 V 1.838086 2.812637 40 V 1.912964 3.076734 41 V 1.912964 3.076734 42 V 2.328231 5.036962 43 V 3.845854 11.259668 44 V 8.502753 33.120465 45 V 71.951921 332.802937 Total kinetic energy from orbitals= 2.655203430078D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286401/Gau-27777.EIn" output file "/scratch/webmo-13362/286401/Gau-27777.EOu" message file "/scratch/webmo-13362/286401/Gau-27777.EMs" fchk file "/scratch/webmo-13362/286401/Gau-27777.EFC" mat. el file "/scratch/webmo-13362/286401/Gau-27777.EUF" Writing Wrt12E file "/scratch/webmo-13362/286401/Gau-27777.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 1035 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: FBr NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 F 1 s Cor( 1s) 2.00000 -24.72385 2 F 1 s Val( 2s) 1.95186 -1.12206 3 F 1 s Ryd( 3s) 0.00052 1.84022 4 F 1 s Ryd( 4s) 0.00002 3.42732 5 F 1 px Val( 2p) 1.99300 -0.41614 6 F 1 px Ryd( 3p) 0.00009 1.20324 7 F 1 py Val( 2p) 1.99300 -0.41614 8 F 1 py Ryd( 3p) 0.00009 1.20324 9 F 1 pz Val( 2p) 1.42848 -0.41170 10 F 1 pz Ryd( 3p) 0.00014 1.39453 11 F 1 dxy Ryd( 3d) 0.00000 1.83460 12 F 1 dxz Ryd( 3d) 0.00155 1.86063 13 F 1 dyz Ryd( 3d) 0.00155 1.86063 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.83461 15 F 1 dz2 Ryd( 3d) 0.00372 2.00109 16 Br 2 s Cor( 2s) 2.00000 -50.47630 17 Br 2 s Cor( 1s) 2.00000 -474.54586 18 Br 2 s Cor( 3s) 1.99997 -28.52463 19 Br 2 s Val( 4s) 1.94813 -0.78520 20 Br 2 s Ryd( 5s) 0.00393 0.32508 21 Br 2 s Ryd( 6s) 0.00001 1.69045 22 Br 2 s Ryd( 7s) 0.00000 8.85621 23 Br 2 s Ryd( 8s) 0.00000 71.22693 24 Br 2 px Cor( 2p) 2.00000 -19.66210 25 Br 2 px Cor( 3p) 2.00000 -43.38081 26 Br 2 px Val( 4p) 1.99930 -0.32868 27 Br 2 px Ryd( 5p) 0.00040 0.48163 28 Br 2 py Cor( 2p) 2.00000 -19.66210 29 Br 2 py Cor( 3p) 2.00000 -43.38081 30 Br 2 py Val( 4p) 1.99930 -0.32868 31 Br 2 py Ryd( 5p) 0.00040 0.48163 32 Br 2 pz Cor( 2p) 2.00000 -19.68361 33 Br 2 pz Cor( 3p) 1.99996 -43.38880 34 Br 2 pz Val( 4p) 0.65571 -0.26758 35 Br 2 pz Ryd( 5p) 0.00553 0.51090 36 Br 2 dxy Cor( 3d) 2.00000 -2.70000 37 Br 2 dxy Ryd( 4d) 0.00000 0.44118 38 Br 2 dxz Cor( 3d) 2.00000 -2.71833 39 Br 2 dxz Ryd( 4d) 0.00567 0.52468 40 Br 2 dyz Cor( 3d) 2.00000 -2.71833 41 Br 2 dyz Ryd( 4d) 0.00567 0.52468 42 Br 2 dx2y2 Cor( 3d) 2.00000 -2.69989 43 Br 2 dx2y2 Ryd( 4d) 0.00000 0.44124 44 Br 2 dz2 Cor( 3d) 1.99998 -2.72459 45 Br 2 dz2 Ryd( 4d) 0.00203 0.84187 Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- F 1 -0.37400 2.00000 7.36634 0.00766 9.37400 Br 2 0.37400 27.99991 6.60244 0.02365 34.62600 ==================================================================== * Total * 0.00000 29.99991 13.96878 0.03131 44.00000 Natural Population --------------------------------------------------------- Core 29.99991 ( 99.9997% of 30) Valence 13.96878 ( 99.7770% of 14) Natural Minimal Basis 43.96869 ( 99.9288% of 44) Natural Rydberg Basis 0.03131 ( 0.0712% of 44) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2s( 1.95)2p( 5.41)3d( 0.01) Br 2 [core]4s( 1.95)4p( 4.65)4d( 0.01)5p( 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 43.98774 0.01226 15 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99991 (100.000% of 30) Valence Lewis 13.98784 ( 99.913% of 14) ================== ============================= Total Lewis 43.98774 ( 99.972% of 44) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 44) Rydberg non-Lewis 0.01226 ( 0.028% of 44) ================== ============================= Total non-Lewis 0.01226 ( 0.028% of 44) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1)Br 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 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 ( 2)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99997) CR ( 3)Br 2 s(100.00%) 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 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. (2.00000) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Br 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 6)Br 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 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 8. (2.00000) CR ( 7)Br 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 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 0.0000 0.0000 0.0000 9. (2.00000) CR ( 8)Br 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 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 10. (1.99996) CR ( 9)Br 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 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 0.0000 0.0000 11. (2.00000) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 15. (1.99998) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 16. (1.99979) LP ( 1) F 1 s( 92.28%)p 0.08( 7.71%)d 0.00( 0.00%) 0.0000 0.9606 0.0037 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2777 0.0059 0.0000 0.0000 0.0000 0.0000 0.0029 17. (1.99435) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 18. (1.99435) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 19. (1.99993) LP ( 1)Br 2 s( 96.29%)p 0.04( 3.71%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9813 -0.0047 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 -0.1926 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 20. (1.99971) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99971) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 0.0000 22. (2.00000) BD ( 1) F 1-Br 2 ( 69.24%) 0.8321* F 1 s( 7.72%)p11.92( 92.02%)d 0.03( 0.26%) 0.0000 0.2772 -0.0185 0.0003 0.0000 0.0000 0.0000 0.0000 0.9593 0.0035 0.0000 0.0000 0.0000 0.0000 0.0514 ( 30.76%) 0.5546*Br 2 s( 4.26%)p22.39( 95.41%)d 0.08( 0.32%) 0.0000 0.0000 0.0000 -0.1911 -0.0781 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9722 -0.0943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0569 ---------------- non-Lewis ---------------------------------------------------- 23. (0.00000) BD*( 1) F 1-Br 2 ( 30.76%) 0.5546* F 1 s( 7.72%)p11.92( 92.02%)d 0.03( 0.26%) ( 69.24%) -0.8321*Br 2 s( 4.26%)p22.39( 95.41%)d 0.08( 0.32%) 24. (0.00029) RY ( 1) F 1 s( 0.00%)p 1.00( 29.99%)d 2.33( 70.01%) 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.8367 0.0000 0.0000 0.0000 25. (0.00029) RY ( 2) F 1 s( 0.00%)p 1.00( 29.99%)d 2.33( 70.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.5472 0.0000 0.0000 0.0000 0.0000 0.8367 0.0000 0.0000 26. (0.00008) RY ( 3) F 1 s( 27.97%)p 2.10( 58.74%)d 0.48( 13.29%) 27. (0.00004) RY ( 4) F 1 s( 5.09%)p 1.83( 9.34%)d16.80( 85.56%) 28. (0.00002) RY ( 5) F 1 s( 92.19%)p 0.08( 7.13%)d 0.01( 0.68%) 29. (0.00000) RY ( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY ( 7) F 1 s( 0.00%)p 1.00( 70.08%)d 0.43( 29.92%) 31. (0.00000) RY ( 8) F 1 s( 0.00%)p 1.00( 70.08%)d 0.43( 29.92%) 32. (0.00000) RY ( 9) F 1 s( 74.74%)p 0.34( 25.05%)d 0.00( 0.21%) 33. (0.00000) RY (10) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00565) RY ( 1)Br 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00565) RY ( 2)Br 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 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 -0.0039 -0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 0.0000 0.0000 36. (0.00021) RY ( 3)Br 2 s( 64.64%)p 0.40( 26.06%)d 0.14( 9.30%) 0.0000 0.0000 0.0000 -0.0139 0.7892 -0.1517 -0.0127 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0915 0.5023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3049 37. (0.00001) RY ( 4)Br 2 s( 30.06%)p 0.29( 8.80%)d 2.03( 61.14%) 38. (0.00001) RY ( 5)Br 2 s( 73.52%)p 0.01( 1.05%)d 0.35( 25.43%) 39. (0.00000) RY ( 6)Br 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 40. (0.00000) RY ( 7)Br 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 41. (0.00000) RY ( 8)Br 2 s( 41.56%)p 1.39( 57.58%)d 0.02( 0.87%) 42. (0.00000) RY ( 9)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY (10)Br 2 s( 90.46%)p 0.08( 6.97%)d 0.03( 2.57%) 44. (0.00000) RY (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY (12)Br 2 s( 99.22%)p 0.00( 0.41%)d 0.00( 0.37%) 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 =============================================================================== 17. LP ( 2) F 1 -- -- 89.8 180.0 -- -- -- -- 18. LP ( 3) F 1 -- -- 89.8 90.0 -- -- -- -- 20. LP ( 2)Br 2 -- -- 89.6 180.0 -- -- -- -- 21. LP ( 3)Br 2 -- -- 89.6 90.0 -- -- -- -- 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 10. CR ( 9)Br 2 27. RY ( 4) F 1 0.80 45.54 0.170 17. LP ( 2) F 1 34. RY ( 1)Br 2 3.36 0.94 0.050 18. LP ( 3) F 1 35. RY ( 2)Br 2 3.36 0.94 0.050 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FBr) ------ Lewis -------------------------------------- 1. CR ( 1) F 1 2.00000 -24.72385 2. CR ( 1)Br 2 2.00000 -50.47630 3. CR ( 2)Br 2 2.00000 -474.54586 4. CR ( 3)Br 2 1.99997 -28.52463 5. CR ( 4)Br 2 2.00000 -19.66210 6. CR ( 5)Br 2 2.00000 -43.38081 7. CR ( 6)Br 2 2.00000 -19.66210 8. CR ( 7)Br 2 2.00000 -43.38081 9. CR ( 8)Br 2 2.00000 -19.68361 10. CR ( 9)Br 2 1.99996 -43.38880 27(v) 11. CR (10)Br 2 2.00000 -2.70000 12. CR (11)Br 2 2.00000 -2.71833 13. CR (12)Br 2 2.00000 -2.71833 14. CR (13)Br 2 2.00000 -2.69989 15. CR (14)Br 2 1.99998 -2.72459 16. LP ( 1) F 1 1.99979 -1.05500 17. LP ( 2) F 1 1.99435 -0.41703 34(v) 18. LP ( 3) F 1 1.99435 -0.41703 35(v) 19. LP ( 1)Br 2 1.99993 -0.77724 20. LP ( 2)Br 2 1.99971 -0.32884 21. LP ( 3)Br 2 1.99971 -0.32884 22. BD ( 1) F 1-Br 2 2.00000 -0.65450 ------ non-Lewis ---------------------------------- 23. BD*( 1) F 1-Br 2 0.00000 -0.08781 24. RY ( 1) F 1 0.00029 1.63000 25. RY ( 2) F 1 0.00029 1.63000 26. RY ( 3) F 1 0.00008 1.73902 27. RY ( 4) F 1 0.00004 2.14898 28. RY ( 5) F 1 0.00002 1.60668 29. RY ( 6) F 1 0.00000 1.83460 30. RY ( 7) F 1 0.00000 1.43475 31. RY ( 8) F 1 0.00000 1.43475 32. RY ( 9) F 1 0.00000 3.17001 33. RY (10) F 1 0.00000 1.83461 34. RY ( 1)Br 2 0.00565 0.52175 35. RY ( 2)Br 2 0.00565 0.52175 36. RY ( 3)Br 2 0.00021 0.60397 37. RY ( 4)Br 2 0.00001 1.20842 38. RY ( 5)Br 2 0.00001 1.86972 39. RY ( 6)Br 2 0.00000 0.48473 40. RY ( 7)Br 2 0.00000 0.48473 41. RY ( 8)Br 2 0.00000 5.57798 42. RY ( 9)Br 2 0.00000 0.44118 43. RY (10)Br 2 0.00000 25.56935 44. RY (11)Br 2 0.00000 0.44124 45. RY (12)Br 2 0.00000 48.60847 ------------------------------- Total Lewis 43.98774 ( 99.9721%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01226 ( 0.0279%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 697479 words of 99981836 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.01226, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01226 0.00169 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. F 3 1 2. Br 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. F t 3.0000 1.0000 c --- 0.6152 i --- 0.3848 2. Br t 1.0000 3.0000 c 0.6152 --- i 0.3848 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. F 1.0000 0.6152 0.3848 2. Br 1.0000 0.6152 0.3848 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1140199 words (8.70 MB) Maximum scratch memory used by G09NBO was 18653 words (0.14 MB) Read Unf file /scratch/webmo-13362/286401/Gau-27777.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title FBr NAtoms= 2 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 44 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= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -2671.47189018 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Br1F1\ZDANOVSKAIA\16-Aug-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \FBr\\0,1\F\Br,1,1.786932\\Version=EM64L-G09RevD.01\State=1-SG\HF=-267 1.4718902\RMSD=4.782e-09\Dipole=0.,0.,0.5339296\Quadrupole=-0.3301833, -0.3301833,0.6603666,0.,0.,0.\PG=C*V [C*(F1Br1)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. 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 Thu Aug 16 16:27:41 2018.