Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324286/Gau-22162.inp" -scrdir="/scratch/webmo-13362/324286/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22163. 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. 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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 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------------- 1-bromo-2-chloro-3-fluorobenzene -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 Cl 5 B7 4 A6 3 D5 0 F 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.91 B7 1.76 B8 1.49 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 -180. D6 -180. D7 180. D8 180. D9 -180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 35 0 1.233653 0.000000 -2.622250 8 17 0 3.991511 0.000000 -0.880000 9 9 0 3.757684 0.000000 2.169500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 Br 2.897947 4.230613 4.759000 4.230613 2.897947 8 Cl 4.087366 4.609000 4.087366 2.762955 1.760000 9 F 4.339000 3.830824 2.524244 1.490000 2.524244 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 Br 1.910000 0.000000 8 Cl 2.762955 3.262088 0.000000 9 F 3.830824 5.415866 3.058451 0.000000 10 H 3.939000 5.849000 4.946835 2.736514 0.000000 11 H 3.454536 5.081949 5.699000 4.705904 2.514500 12 H 2.184034 3.009485 4.946835 5.429000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H3BrClF Framework group CS[SG(C6H3BrClF)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436000 1.348805 0.000000 2 6 0 2.669653 0.636555 0.000000 3 6 0 2.669653 -0.787945 0.000000 4 6 0 1.436000 -1.500195 0.000000 5 6 0 0.202347 -0.787945 0.000000 6 6 0 0.202347 0.636555 0.000000 7 35 0 -1.451762 1.591555 0.000000 8 17 0 -1.321858 -1.667945 0.000000 9 9 0 1.436000 -2.990195 0.000000 10 1 0 3.613621 -1.332945 0.000000 11 1 0 3.613621 1.181555 0.000000 12 1 0 1.436000 2.438805 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4856797 0.6984067 0.4750767 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 119 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 160 basis functions, 343 primitive gaussians, 160 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 730.0924575905 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 160 RedAO= T EigKep= 7.70D-04 NBF= 119 41 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 119 41 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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -3362.15383838 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 160 NOA= 50 NOB= 50 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.19697398D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 12 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.83D-13 3.33D-08 XBig12= 1.53D+01 1.22D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.83D-13 3.33D-08 XBig12= 4.54D-02 8.85D-02. 3 vectors produced by pass 2 Test12= 1.83D-13 3.33D-08 XBig12= 1.47D-04 2.48D-03. 3 vectors produced by pass 3 Test12= 1.83D-13 3.33D-08 XBig12= 2.72D-07 1.21D-04. 3 vectors produced by pass 4 Test12= 1.83D-13 3.33D-08 XBig12= 7.96D-10 1.16D-05. 3 vectors produced by pass 5 Test12= 1.83D-13 3.33D-08 XBig12= 4.74D-12 1.04D-06. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 59.2155 Anisotropy = 143.3725 XX= 53.8849 YX= -4.0208 ZX= 0.0000 XY= -1.9639 YY= -31.0355 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 154.7972 Eigenvalues: -31.1408 53.9902 154.7972 2 C Isotropic = 63.2353 Anisotropy = 161.4644 XX= -10.5255 YX= -38.5200 ZX= 0.0000 XY= -35.7238 YY= 29.3532 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 170.8782 Eigenvalues: -32.7242 51.5519 170.8782 3 C Isotropic = 70.9709 Anisotropy = 141.9903 XX= 10.5493 YX= 18.0113 ZX= 0.0000 XY= 28.3148 YY= 36.7324 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 165.6312 Eigenvalues: -2.9658 50.2475 165.6312 4 C Isotropic = 17.6795 Anisotropy = 82.3263 XX= 21.7224 YX= 0.0051 ZX= 0.0000 XY= 3.7165 YY= -41.2475 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 72.5637 Eigenvalues: -41.3024 21.7773 72.5637 5 C Isotropic = 54.9502 Anisotropy = 91.2666 XX= 8.6180 YX= -10.2922 ZX= 0.0000 XY= -33.0057 YY= 40.4381 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 115.7946 Eigenvalues: -2.3384 51.3945 115.7946 6 C Isotropic = 46.1487 Anisotropy = 97.2758 XX= -3.3568 YX= 33.8698 ZX= 0.0000 XY= 31.7826 YY= 30.8037 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 110.9992 Eigenvalues: -23.2805 50.7275 110.9992 7 Br Isotropic = 2087.5249 Anisotropy = 1135.6769 XX= 2523.1342 YX= -506.4028 ZX= 0.0000 XY= -531.7133 YY= 2006.6521 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1732.7885 Eigenvalues: 1685.1434 1732.7885 2844.6429 8 Cl Isotropic = 694.2318 Anisotropy = 362.3524 XX= 837.9690 YX= 152.7971 ZX= 0.0000 XY= 203.3086 YY= 611.7431 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 632.9832 Eigenvalues: 513.9121 632.9832 935.8000 9 F Isotropic = 224.9735 Anisotropy = 176.9375 XX= 113.2311 YX= 1.3780 ZX= 0.0000 XY= -6.8597 YY= 342.8991 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 218.7904 Eigenvalues: 113.1984 218.7904 342.9318 10 H Isotropic = 25.0823 Anisotropy = 4.3209 XX= 26.7551 YX= 0.9105 ZX= 0.0000 XY= 1.3300 YY= 26.9237 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5680 Eigenvalues: 21.5680 25.7160 27.9628 11 H Isotropic = 24.7811 Anisotropy = 4.2071 XX= 26.1835 YX= -1.0759 ZX= 0.0000 XY= -1.1121 YY= 26.7323 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4274 Eigenvalues: 21.4274 25.3300 27.5858 12 H Isotropic = 24.7512 Anisotropy = 8.7561 XX= 30.3955 YX= 1.4156 ZX= 0.0000 XY= 0.8485 YY= 23.9506 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.9073 Eigenvalues: 19.9073 23.7576 30.5886 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.92895-101.56386 -61.89051 -56.41183 -56.40744 Alpha occ. eigenvalues -- -56.40743 -24.70703 -10.31341 -10.28920 -10.28151 Alpha occ. eigenvalues -- -10.23527 -10.23452 -10.23375 -9.47944 -8.60160 Alpha occ. eigenvalues -- -7.24399 -7.23365 -7.23296 -6.55608 -6.54260 Alpha occ. eigenvalues -- -6.54197 -2.67165 -2.66792 -2.66744 -2.65667 Alpha occ. eigenvalues -- -2.65667 -1.17510 -0.90938 -0.85199 -0.81775 Alpha occ. eigenvalues -- -0.75756 -0.73870 -0.62877 -0.62182 -0.53318 Alpha occ. eigenvalues -- -0.50677 -0.49833 -0.46117 -0.44413 -0.44278 Alpha occ. eigenvalues -- -0.41200 -0.39888 -0.39853 -0.37450 -0.34752 Alpha occ. eigenvalues -- -0.33139 -0.32517 -0.29342 -0.26513 -0.25803 Alpha virt. eigenvalues -- -0.04276 -0.03741 -0.03489 0.03088 0.06638 Alpha virt. eigenvalues -- 0.10145 0.10936 0.14104 0.15416 0.22249 Alpha virt. eigenvalues -- 0.23709 0.25900 0.27053 0.29223 0.34998 Alpha virt. eigenvalues -- 0.39122 0.40779 0.41571 0.42432 0.43238 Alpha virt. eigenvalues -- 0.44870 0.45846 0.46239 0.48968 0.50196 Alpha virt. eigenvalues -- 0.50791 0.51456 0.51758 0.54296 0.56092 Alpha virt. eigenvalues -- 0.57267 0.58384 0.59850 0.60589 0.64144 Alpha virt. eigenvalues -- 0.67511 0.68514 0.73430 0.73562 0.77878 Alpha virt. eigenvalues -- 0.80025 0.81891 0.84779 0.85678 0.86266 Alpha virt. eigenvalues -- 0.87855 0.89361 0.92418 0.94392 0.95653 Alpha virt. eigenvalues -- 0.96548 1.05912 1.07883 1.09724 1.11308 Alpha virt. eigenvalues -- 1.20462 1.20606 1.21543 1.22320 1.33179 Alpha virt. eigenvalues -- 1.37926 1.40118 1.40602 1.43971 1.44289 Alpha virt. eigenvalues -- 1.45241 1.49033 1.53303 1.56978 1.68518 Alpha virt. eigenvalues -- 1.70443 1.73182 1.78478 1.84258 1.87535 Alpha virt. eigenvalues -- 1.89257 1.90850 1.92038 1.92979 1.98068 Alpha virt. eigenvalues -- 2.03892 2.05761 2.08680 2.10113 2.17384 Alpha virt. eigenvalues -- 2.22784 2.23790 2.25033 2.38448 2.41201 Alpha virt. eigenvalues -- 2.48235 2.55297 2.59026 2.63343 2.67300 Alpha virt. eigenvalues -- 2.68662 2.72896 3.00468 3.00904 3.24700 Alpha virt. eigenvalues -- 3.98602 4.04677 4.06699 4.23607 4.27125 Alpha virt. eigenvalues -- 4.33437 4.51253 4.90844 8.60358 73.04666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967783 0.501396 -0.028737 -0.033957 -0.044298 0.508667 2 C 0.501396 4.909795 0.474233 -0.004627 -0.029035 -0.021189 3 C -0.028737 0.474233 5.072733 0.468633 -0.077822 -0.029540 4 C -0.033957 -0.004627 0.468633 4.673790 0.373918 -0.026396 5 C -0.044298 -0.029035 -0.077822 0.373918 5.356522 0.419103 6 C 0.508667 -0.021189 -0.029540 -0.026396 0.419103 4.889484 7 Br -0.057517 0.004470 0.000058 0.003457 -0.063002 0.293015 8 Cl 0.003922 -0.000061 0.004612 -0.058499 0.254926 -0.076299 9 F -0.000048 0.001835 -0.034672 0.281466 -0.043511 0.001589 10 H 0.004130 -0.038411 0.354718 -0.033665 0.005410 0.000147 11 H -0.035137 0.364781 -0.035877 0.002984 0.000317 0.003434 12 H 0.360580 -0.037452 0.004031 0.000258 0.004823 -0.038228 7 8 9 10 11 12 1 C -0.057517 0.003922 -0.000048 0.004130 -0.035137 0.360580 2 C 0.004470 -0.000061 0.001835 -0.038411 0.364781 -0.037452 3 C 0.000058 0.004612 -0.034672 0.354718 -0.035877 0.004031 4 C 0.003457 -0.058499 0.281466 -0.033665 0.002984 0.000258 5 C -0.063002 0.254926 -0.043511 0.005410 0.000317 0.004823 6 C 0.293015 -0.076299 0.001589 0.000147 0.003434 -0.038228 7 Br 34.892730 -0.003622 -0.000009 0.000004 -0.000115 -0.001528 8 Cl -0.003622 16.821250 0.004748 -0.000106 0.000007 -0.000096 9 F -0.000009 0.004748 9.101691 -0.000776 -0.000009 0.000000 10 H 0.000004 -0.000106 -0.000776 0.541643 -0.004726 -0.000124 11 H -0.000115 0.000007 -0.000009 -0.004726 0.545228 -0.004125 12 H -0.001528 -0.000096 0.000000 -0.000124 -0.004125 0.542437 Mulliken charges: 1 1 C -0.146784 2 C -0.125736 3 C -0.172370 4 C 0.352637 5 C -0.157351 6 C 0.076212 7 Br -0.067940 8 Cl 0.049218 9 F -0.312305 10 H 0.171756 11 H 0.163238 12 H 0.169424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022639 2 C 0.037503 3 C -0.000614 4 C 0.352637 5 C -0.157351 6 C 0.076212 7 Br -0.067940 8 Cl 0.049218 9 F -0.312305 Electronic spatial extent (au): = 2019.2524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3235 Y= 2.1021 Z= 0.0000 Tot= 3.1332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6772 YY= -71.7545 ZZ= -71.2821 XY= 2.2605 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8941 YY= -4.1832 ZZ= -3.7109 XY= 2.2605 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.8020 YYY= 46.0507 ZZZ= 0.0000 XYY= -17.2890 XXY= 12.2323 XXZ= 0.0000 XZZ= -17.9750 YZZ= 6.1081 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.8507 YYYY= -1067.9540 ZZZZ= -73.8242 XXXY= 101.4711 XXXZ= 0.0000 YYYX= 138.9843 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -337.3299 XXZZ= -219.6575 YYZZ= -188.3231 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 35.0201 N-N= 7.300924575905D+02 E-N=-9.457905385861D+03 KE= 3.341392290181D+03 Symmetry A' KE= 2.905636887594D+03 Symmetry A" KE= 4.357554025870D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H3Br1Cl1F1\AVANAARTSEN\26-Ja n-2019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1-bromo-2-chloro-3- fluorobenzene\\0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1, 0.,0\C,4,1.4245,3,120.,2,0.,0\C,1,1.4245,2,120.,3,0.,0\Br,6,1.91,1,120 .,2,180.,0\Cl,5,1.76,4,120.,3,-180.,0\F,4,1.49,3,120.,2,-180.,0\H,3,1. 09,2,120.,1,180.,0\H,2,1.09,1,120.,6,180.,0\H,1,1.09,2,120.,3,-180.,0\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-3362.1538384\RMSD=4.477e-09\D ipole=-1.1732773,0.,0.3781425\Quadrupole=0.5901112,-2.7589478,2.168836 6,0.,-4.728401,0.\PG=CS [SG(C6H3Br1Cl1F1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 23.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 16:09:24 2019.