! 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   2.2897457794  -1.5772335038   3.1317930687
S    1.4693802419  -0.3959091625  -2.1953772648
S   -3.7496023734   0.1051625930  -1.3855632706
F   -0.1023216620   4.2141597327   0.2763078962
O    2.1909511120  -1.5390406397  -2.6887943443
O    1.4891195664   0.8574864709  -2.9063892431
O   -4.1073948628   0.6822381171  -2.6506389688
O   -4.5247807869  -0.9411665390  -0.7745065318
N    1.9777803268  -0.0843540809  -0.6168280671
N   -2.2119847114  -0.6960147247  -1.6369462695
N   -1.1693205581   0.0117189531  -2.0613787539
N   -3.4009314729   1.2654723797  -0.3206800023
N   -0.5397539345  -2.0581235749  -1.4297213423
C    1.3873101623   0.9723643808   0.1026989168
C    2.3284481669  -1.1146408853   0.2953266062
C    1.3920605950   0.6175653656   1.4552854693
C    1.9898474077  -0.6821780688   1.5311781386
C   -0.2093746756  -0.8545820446  -1.9160882438
C    0.8863267338   2.1935941936  -0.3294951672
C    3.0246027604  -2.3652175318  -0.0906552331
C    0.8870107109   1.4902881278   2.4131156445
C    0.3908561916   3.0250577279   0.6532378620
C    0.3748306593   2.7061522939   2.0048640844
C   -1.8250200448  -1.9262515307  -1.2465097159
C   -2.7690088478   0.8283917975   0.9250588340
C   -2.9523941877   2.5662546083  -0.8267519200
H    0.8877853516   2.5159867232  -1.3589453712
H    3.4002686624  -2.8554839263   0.8042120119
H    2.3681079636  -3.0732680275  -0.5942795290
H    3.8766690694  -2.1689561106  -0.7382149721
H    0.8903796912   1.2300616190   3.4629048524
H   -0.0287036092   3.4076351286   2.7221084768
H   -2.4957759411  -2.6760596427  -0.8605452948
H   -3.2436750134  -0.0661091395   1.3181192321
H   -2.9009636056   1.6178999970   1.6599193677
H   -1.6982539580   0.6463343446   0.8006196780
H   -3.0235414784   3.2658786554   0.0016885374
H   -3.6085493202   2.9216531696  -1.6140808709
H   -1.9266525137   2.5427489890  -1.1909295920
*