! 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   2.5801220594   0.6824858135   0.0994110212
O   -0.2176161059   1.7716266802  -0.2545464061
O   -2.5436590881  -2.1572771990  -0.3003408487
N   -1.4244679753  -0.1551755592  -0.3242319814
N   -0.3131854656  -2.1795414989  -0.0584859331
C   -2.6985306200   0.5866306809  -0.4859068140
C   -3.0473324364   1.4238168150   0.7433412575
C   -2.7591564156   1.3740681240  -1.7860297264
C   -0.2317784201   0.5574283273  -0.2062800177
C   -1.5030881295  -1.5282592490  -0.2306219604
C   -2.9938187040   0.6454499641   2.0492526407
C    0.9076978273  -1.5893966650   0.0397139234
C    0.9623325170  -0.2421379118  -0.0297888339
C    2.0746236772  -2.4936876752   0.2163477170
H   -3.4535137610  -0.1918732265  -0.5571821082
H   -4.0663614913   1.7840626794   0.5825239903
H   -2.4168277796   2.3105692759   0.8053698792
H   -2.1184456327   2.2525405790  -1.7874805223
H   -2.4972073737   0.7500171251  -2.6411869630
H   -3.7854924012   1.7106996899  -1.9351274121
H   -1.9818891590   0.3163633154   2.2939840771
H   -3.3364116370   1.2645632496   2.8785369266
H   -3.6316938017  -0.2401608906   2.0157160848
H   -0.3718783084  -3.1869941455   0.0017974183
H    2.6014654470  -2.2693534513   1.1430346143
H    2.7823184068  -2.3732417655  -0.6032447307
H    1.7682182044  -3.5369952114   0.2462794662
*