! 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   2.6684264918   0.6567070608   0.0281776235
O   -0.0561331808   1.8402234706   0.4141995189
O   -2.6085824196  -1.9296172487   0.0942655951
N   -1.3855419586  -0.0040993626   0.2614453775
N   -0.3783517397  -2.0635842025  -0.1027175848
C   -2.5987239139   0.8274998826   0.4542627761
C   -3.4973617337   0.8400473276  -0.7808788535
C   -3.3309078657   0.4896074626   1.7441730621
C   -0.1436354633   0.6404540020   0.2530855203
C   -1.5365542815  -1.3588995110   0.0880233224
C   -2.7781975029   1.2643113613  -2.0518975957
C    0.8795595372  -1.5452619849  -0.1345286584
C    1.0126170585  -0.2122754331   0.0395430274
C    1.9558559999  -2.5455866469  -0.3585822307
H   -2.2102097309   1.8361765079   0.5691552413
H   -4.2993782381   1.5527109346  -0.5682613233
H   -3.9835111892  -0.1257139180  -0.9249822487
H   -2.6519790633   0.5139966557   2.5977999502
H   -4.0980562001   1.2455093644   1.9201839271
H   -3.8223283197  -0.4807976740   1.7212872165
H   -2.3026025812   2.2406338724  -1.9384396459
H   -2.0050857485   0.5529896786  -2.3490024011
H   -3.4782730529   1.3371194432  -2.8853173456
H   -0.5002814173  -3.0594661726  -0.2302569171
H    1.9538528261  -3.2793555601   0.4494005797
H    2.9443512794  -2.1025488334  -0.4098784976
H    1.7760380537  -3.0836192089  -1.2908533685
*