! 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 "1-OCTANOL"
end
*xyz 0 1
Br   2.7751748131   0.5412064859   0.1430025156
O    0.0422817031   1.8313093366   0.2029034998
O   -2.5520279963  -1.9164414567  -0.0653316473
N   -1.3061296711  -0.0039545447   0.0648810636
N   -0.3152982584  -2.1028035356  -0.0520348064
C   -2.5130626573   0.8565499508   0.1015759459
C   -3.3220375049   0.7680350318  -1.1942742461
C   -3.3258837483   0.6346610281   1.3694982881
C   -0.0556576334   0.6235868861   0.1218166325
C   -1.4709419635  -1.3655768091  -0.0199739598
C   -4.2886020590   1.9346999642  -1.3432836088
C    0.9460205396  -1.6018359281  -0.0087561355
C    1.0894381637  -0.2612594075   0.0765942519
C    2.0609137942  -2.5862155385  -0.0590084452
H   -2.1125570024   1.8662013225   0.1532477314
H   -3.8751740530  -0.1697402171  -1.2450186845
H   -2.6292240715   0.7747072996  -2.0401235502
H   -2.6912065460   0.6977707262   2.2545531275
H   -4.0769195096   1.4195396334   1.4627407379
H   -3.8427431032  -0.3228960862   1.3820607401
H   -5.0541116193   1.9400560961  -0.5662418837
H   -3.7702008590   2.8949826271  -1.3065495310
H   -4.8068472257   1.8794364947  -2.3013807825
H   -0.4441787748  -3.1035110918  -0.1149144097
H    2.7000571837  -2.4036938535  -0.9227623960
H    1.6901798233  -3.6074043280  -0.1252368988
H    2.6836016682  -2.5118977954   0.8323384097
*