! 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   3.7600341156  -0.4862006582   2.7668780605
S    0.9288754295  -1.0326137448  -2.0065370357
S   -4.2643994014  -0.4832793097  -0.9747882406
F   -0.5762890313   3.8949438158  -0.3126128903
O    1.5062327804  -2.3224893687  -2.2821826855
O    0.7760379635  -0.0508187691  -3.0515501339
O   -4.7257612148  -0.9656112247  -2.2468328568
O   -4.8402639626  -0.9300196510   0.2655770945
N    1.7981880351  -0.3128374266  -0.7612223947
N   -2.6154790938  -1.0606367866  -0.8285539060
N   -1.6990000599  -0.6561177639  -1.7006000920
N   -4.1296403500   1.1179618892  -1.0021186033
N   -0.7942634210  -2.0138429457  -0.1464387666
C    1.3565345619   0.8940843139  -0.2012127775
C    2.6322752577  -0.9792696595   0.1672607685
C    1.9391865833   1.0046803814   1.0654851611
C    2.7314324187  -0.1730021378   1.2504770644
C   -0.6416229181  -1.2551591046  -1.2380961777
C    0.4975046002   1.8649585174  -0.7015353460
C    3.3014309328  -2.2763266536  -0.0900066521
C    1.6806319689   2.1170828028   1.8596372062
C    0.2579505402   2.9408352904   0.1269982029
C    0.8256748851   3.0923939302   1.3861381838
C   -2.0677539565  -1.8680970058   0.0987118750
C   -3.5705273536   1.7629910195   0.1856697600
C   -3.8257763128   1.7964210847  -2.2641874903
H    0.0466505062   1.8288870106  -1.6818825086
H    3.8354624791  -2.2770472078  -1.0382488250
H    4.0294992456  -2.4650999458   0.6949147095
H    2.6020150452  -3.1111710262  -0.0900127708
H    2.1308482485   2.2208721201   2.8375633907
H    0.5970624022   3.9658507864   1.9811784997
H   -2.6179181869  -2.3160406101   0.9094944489
H   -2.4794736103   1.7366335633   0.1831305943
H   -3.9379537737   1.3055606430   1.0987138418
H   -3.8951169745   2.8002556308   0.1814531365
H   -2.7527659415   1.8661470847  -2.4398657645
H   -4.2388535257   2.7997903002  -2.1987422735
H   -4.2960380004   1.2983029823  -3.1047838238
*