! 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   2.7711863738   0.5715229817   0.1484862934
O    0.0470676594   1.8183269150   0.2036353919
O   -2.5437891025  -1.9274585667  -0.0678697095
N   -1.2993634621  -0.0147531290   0.0621476189
N   -0.3066011748  -2.1094858691  -0.0572510982
C   -2.5066639477   0.8452855178   0.0979934562
C   -3.3155489016   0.7554824505  -1.1978054325
C   -3.3192911412   0.6250560185   1.3662274540
C   -0.0505529308   0.6109499637   0.1209631380
C   -1.4625488867  -1.3771037438  -0.0222443472
C   -4.2862785589   1.9190324837  -1.3443909602
C    0.9596791805  -1.6105936572  -0.0148605505
C    1.1027826406  -0.2707612612   0.0743930833
C    2.0339303266  -2.6368789264  -0.0632372944
H   -2.1067753892   1.8552734776   0.1486449982
H   -3.8651355345  -0.1841748596  -1.2499660358
H   -2.6224431800   0.7662475495  -2.0434260986
H   -4.0676382811   1.4123156749   1.4602957518
H   -3.8386715871  -0.3308434781   1.3784192316
H   -2.6836426649   0.6857384377   2.2507675108
H   -3.7713327441   2.8810432390  -1.3042598634
H   -4.8032976235   1.8649755109  -2.3031892863
H   -5.0525054876   1.9193185809  -0.5680872601
H   -0.4330023137  -3.1106764643  -0.1222078374
H    3.0273172979  -2.2073529547  -0.1311120155
H    1.8876489205  -3.2921959528  -0.9231053556
H    1.9929761745  -3.2575598720   0.8338112723
*