! 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   3.5766227823  -0.6132976226   2.8492344684
S    1.0011926794  -0.9394231653  -2.0828935952
S   -4.1968923854  -0.3140966021  -1.1333905995
F   -0.7293871580   3.8285224849  -0.1915375975
O    1.5985222128  -2.2138144641  -2.3867179037
O    0.8929159135   0.0844183658  -3.0919321370
O   -4.5852664778  -0.4383471273  -2.5109732258
O   -4.8774434605  -1.0152749217  -0.0770408541
N    1.8052977352  -0.2684757973  -0.7662652365
N   -2.5878519477  -1.0068916810  -1.0450377135
N   -1.6348763155  -0.5554409367  -1.8537455524
N   -3.9879592136   1.2347360742  -0.7434805894
N   -0.8017003537  -2.0259376325  -0.3626886560
C    1.2996492697   0.8894587173  -0.1583231058
C    2.6055676404  -0.9704559896   0.1661871293
C    1.8052657383   0.9339321700   1.1448144334
C    2.6217248800  -0.2317841114   1.3007951284
C   -0.6022311119  -1.1996165365  -1.3965251853
C    0.4406441728   1.8655514907  -0.6474224622
C    3.3262835446  -2.2301296638  -0.1336773421
C    1.4634609568   1.9835480106   1.9911817042
C    0.1123673492   2.8742273332   0.2339566487
C    0.6009474954   2.9593790639   1.5317429436
C   -2.0800832451  -1.8755786225  -0.1494908152
C   -3.4993635365   1.5053830628   0.6104789881
C   -3.5172071100   2.1687558390  -1.7697586703
H    0.0546697102   1.8817755447  -1.6558196123
H    2.6546639160  -3.0848665213  -0.2027265951
H    3.8919612349  -2.1636404518  -1.0609276092
H    4.0324350563  -2.4383131456   0.6664163722
H    1.8538426651   2.0374386364   2.9984050821
H    0.3062169332   3.7830639053   2.1673268542
H   -2.6631450897  -2.3681758747   0.6109459266
H   -3.6404021143   2.5656807927   0.8002762001
H   -2.4387921777   1.2689875408   0.7240492978
H   -4.0722050121   0.9585296347   1.3526647747
H   -3.9242861374   1.9197981925  -2.7434699526
H   -2.4302364950   2.1942692045  -1.8327636777
H   -3.8803542521   3.1570879019  -1.5001441388
*