! 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   3.5181773110  -0.6865686238   2.8608746024
S    1.0315531851  -0.8887280489  -2.1182230464
S   -4.1603979013  -0.2814327238  -1.1432787513
F   -0.7416943010   3.8303828065  -0.1328265682
O    1.6454591181  -2.1493696331  -2.4450115660
O    0.9212383750   0.1594925663  -3.1018861144
O   -4.5699930535  -0.3829807587  -2.5161126764
O   -4.8324532658  -0.9918377146  -0.0879070052
N    1.8166034669  -0.2420858044  -0.7773999898
N   -2.5563408433  -0.9854553168  -1.0852039293
N   -1.5997731482  -0.4988489531  -1.8682380833
N   -3.9342715433   1.2606214707  -0.7368275789
N   -0.7830260491  -2.0692483138  -0.4730923760
C    1.2920132472   0.8941222238  -0.1443947044
C    2.6046325965  -0.9660711542   0.1489896081
C    1.7682987241   0.8997876494   1.1704208706
C    2.5906384946  -0.2642041450   1.3066685580
C   -0.5745547476  -1.1834148558  -1.4545037585
C    0.4428465731   1.8840179616  -0.6225428808
C    3.3442610933  -2.2087547147  -0.1753614718
C    1.4001071662   1.9186646390   2.0427508298
C    0.0910824149   2.8636683166   0.2823434592
C    0.5444788032   2.9058538316   1.5948414549
C   -2.0592543013  -1.9154795020  -0.2479325641
C   -3.4213055320   1.5133627638   0.6105898575
C   -3.4722427379   2.2052720272  -1.7573678777
H    0.0801652224   1.9305694231  -1.6385372354
H    4.0512728393  -2.4233269098   0.6222550895
H    2.6846030900  -3.0709859686  -0.2643588025
H    3.9115862367  -2.1151043078  -1.0990326028
H    1.7647952960   1.9403773178   3.0607279404
H    0.2289627738   3.7054964573   2.2508182428
H   -2.6477879417  -2.4462055293   0.4819437760
H   -2.3493146498   1.3180658895   0.6866195774
H   -3.9470217374   0.9206758508   1.3524992669
H   -3.6015328500   2.5606214157   0.8379808466
H   -2.3861442611   2.2283227446  -1.8299570113
H   -3.8307372263   3.1916806373  -1.4743203211
H   -3.8878069362   1.9678718268  -2.7303946108
*