! 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   2.7275681148   0.5653429447  -0.0512835460
O    0.0324819989   1.8965025459   0.2658389724
O   -2.6487824744  -1.7915433299   0.0041198745
N   -1.3546538445   0.0874156867   0.2275188252
N   -0.4220902318  -2.0121519075  -0.1197164708
C   -2.5056517930   0.9990383057   0.4583539936
C   -3.0779658313   1.5464107377  -0.8495864234
C   -3.5591027019   0.4664635166   1.4196278279
C   -0.0922691137   0.6902605463   0.1626835562
C   -1.5570545920  -1.2582807220   0.0348622388
C   -3.7331408732   0.5536074727  -1.7970421111
C    0.8495051447  -1.5384641899  -0.1492792594
C    1.0268244213  -0.2058543727  -0.0150923863
C    1.9346596980  -2.5381964562  -0.3331323848
H   -2.0553865410   1.8476396614   0.9670127259
H   -2.2855927538   2.0803521307  -1.3797782856
H   -3.8094381164   2.3079170519  -0.5659954511
H   -3.1070178643   0.0004778498   2.2954772028
H   -4.1307933830   1.3245146288   1.7754639943
H   -4.2591628535  -0.2347911148   0.9770820450
H   -4.1705557014   1.0894836629  -2.6404531179
H   -3.0188375878  -0.1582690202  -2.2103084797
H   -4.5345801691  -0.0105455969  -1.3208589941
H   -0.5763607612  -3.0034820843  -0.2465967525
H    2.6237152243  -2.5172835561   0.5105690649
H    2.5096561565  -2.3238111303  -1.2334168377
H    1.5365279802  -3.5469259929  -0.4187106817
*