! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
Br   2.6647578987   0.6526089718   0.1604384846
O   -0.1266509549   1.6854867997  -0.2259051422
O   -2.4366382918  -2.2475398399  -0.1834877502
N   -1.3294392983  -0.2413126837  -0.2102263080
N   -0.2059201470  -2.2540463298   0.0630669309
C   -2.6055151780   0.4918736848  -0.4032763097
C   -2.9236366776   1.4157244453   0.7740365631
C   -2.6676983231   1.1650976949  -1.7664995762
C   -0.1369067732   0.4743862568  -0.1353048495
C   -1.3981533925  -1.6137507398  -0.1156635810
C   -4.3923272059   1.8157481167   0.8008951642
C    1.0174820585  -1.6595235050   0.1520503440
C    1.0679755363  -0.3140260894   0.0549600762
C    2.1509944753  -2.5984324855   0.3524521676
H   -3.3642777614  -0.2871810522  -0.4004565805
H   -2.3042276306   2.3110051499   0.7444940548
H   -2.6854839458   0.8934646696   1.7041104573
H   -2.4407208669   0.4546744506  -2.5619941155
H   -3.6806450272   1.5261988300  -1.9445272043
H   -1.9907556038   2.0112926924  -1.8528689065
H   -4.6012993318   2.4285510381   1.6782719355
H   -4.6786126851   2.4003736406  -0.0740102872
H   -5.0461592271   0.9428888470   0.8468542800
H   -0.2605951655  -3.2612231761   0.1347509887
H    2.1729114937  -3.3336638492  -0.4530834486
H    2.0212320321  -3.1411825290   1.2900331378
H    3.1122848261  -2.0983300571   0.3810275628
*