! 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   2.8870215872   1.9180436917  -1.1996261789
S    0.5113333402  -2.6176013627   0.9540163618
S   -3.0036000148  -0.0827244154  -2.0958140143
F   -0.4375667740   1.1454415576   4.7810154996
O    0.3771289346  -3.0210790912   2.3293930568
O    1.0718798904  -3.5049704564  -0.0297073845
O   -2.9000610987  -0.9144816939  -3.2609023002
O   -4.2677952179   0.3778954315  -1.5884782818
N    1.3869987099  -1.1784007522   0.9270753801
N   -2.4227401945  -1.0675904169  -0.7630654506
N   -1.1459347130  -1.4308511605  -0.7512193395
N   -1.9353354427   1.1115645883  -2.1694119978
N   -2.1849778334  -2.0952917084   1.1287139159
C    1.0427725501  -0.1251019636   1.7891902403
C    2.0132711837  -0.6469215452  -0.2251036513
C    1.4943963722   1.0617856443   1.2007400517
C    2.0946818710   0.6931655472  -0.0454847165
C   -1.0643019542  -2.0382621729   0.3989490357
C    0.3778015401  -0.1282918842   3.0095174357
C    2.5088084657  -1.4606843709  -1.3611248644
C    1.3008642771   2.2815359657   1.8409244669
C    0.1988168764   1.1038390449   3.6018490137
C    0.6419921069   2.3012950890   3.0537883034
C   -3.0421638166  -1.4663095213   0.3651251586
C   -1.8194991365   2.0013533291  -1.0175477705
C   -0.7111605912   0.9501219380  -2.9526630782
H    0.0220551078  -1.0196343440   3.5030520034
H    1.6989621497  -1.8967443315  -1.9456851642
H    3.0855062546  -0.8271071517  -2.0309032139
H    3.1609570451  -2.2679209034  -1.0321258582
H    1.6538694794   3.2046930597   1.4009008752
H    0.4706927086   3.2323808286   3.5770776913
H   -4.0829759791  -1.2838786560   0.5781429381
H   -1.5190500100   2.9834242822  -1.3771306150
H   -1.0656456983   1.6421030825  -0.3120064093
H   -2.7678652134   2.1166151462  -0.5003150013
H   -0.3855056654   1.9439989015  -3.2522647477
H   -0.8911935166   0.3729949677  -3.8535858449
H    0.0780020486   0.4754017388  -2.3697413421
*