! 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   2.8324444132  -1.2374052317   3.0821608886
S    1.2726886652  -0.5203191198  -2.2052295239
S   -3.9283991558  -0.1598400851  -1.1532247833
F   -0.3631054784   4.1203009299   0.1549353317
O    1.9985634140  -1.6650673459  -2.6842347010
O    1.1975123513   0.6963934083  -2.9711140426
O   -4.4148103744   0.0333409627  -2.4901215760
O   -4.5617984144  -1.0599360934  -0.2274134677
N    1.8657308798  -0.1141109811  -0.6800971404
N   -2.3440282388  -0.8933191158  -1.3296308559
N   -1.3666313105  -0.1881187901  -1.8892091517
N   -3.6135113428   1.2553766409  -0.4628140930
N   -0.6197058766  -2.1931014775  -1.1961495324
C    1.3431784226   0.9830768148   0.0220750467
C    2.4032086748  -1.0417042962   0.2442001810
C    1.5821901580   0.7606002963   1.3831271021
C    2.2497861824  -0.5023075903   1.4764686922
C   -0.3658583442  -1.0148049194  -1.7837228365
C    0.6866182829   2.1232163837  -0.4271177472
C    3.0496719251  -2.3211290443  -0.1349681803
C    1.1722437092   1.6946302684   2.3290249867
C    0.2868346468   3.0134894149   0.5465904267
C    0.5114636528   2.8305812376   1.9053377995
C   -1.8911023078  -2.0930503818  -0.9133889460
C   -3.0276207432   1.2377172130   0.8753403813
C   -3.2684767549   2.4102578488  -1.2914761292
H    0.5016609939   2.3409073107  -1.4675247413
H    3.8216636537  -2.1812788574  -0.8894675769
H    3.5238760868  -2.7558122875   0.7417501192
H    2.3332412980  -3.0517314065  -0.5102059566
H    1.3577462287   1.5378964844   3.3832685420
H    0.1725153752   3.5735434351   2.6147935391
H   -2.5064129198  -2.8344130388  -0.4299784329
H   -1.9493020717   1.0650175201   0.8465173928
H   -3.4959168189   0.4859496538   1.5044988130
H   -3.2109543787   2.2087127048   1.3296132584
H   -2.1992812712   2.4621901439  -1.4921495740
H   -3.5769609357   3.3024020967  -0.7511771795
H   -3.8060521179   2.3905109570  -2.2339732096
*