! 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
F    4.9950370742   2.0720775689   0.3970435880
F   -4.1800826122  -2.6062441979   1.6498867691
F   -3.9160208847  -0.8618067428   2.9291892357
O   -0.5740963074  -0.5376510537   1.1171856523
N   -0.3727630742   1.0903582416  -0.4367043054
N   -4.4972775761   0.4252526408  -0.9126760995
N   -4.7010984875  -0.4176422405   0.0891936105
C    4.1568298555  -0.6732688704  -0.4955988796
C    3.2006122210  -1.5186301543  -1.3559045853
C    1.7671501063  -1.1099335760  -0.9852760019
C    3.3109433608   0.5619300988  -0.2676899065
C    1.9569937126   0.3071441326  -0.4954258177
C    4.4238621081  -1.3516602697   0.8524251469
C    5.4744833360  -0.4301511412  -1.2258530299
C    0.8147976522  -1.2976670241  -2.1596775635
C    1.0115682428   1.3010883245  -0.2573291099
C    3.6965546591   1.8155170668   0.1592940245
C    1.4372560361   2.5626630036   0.1512784650
C    2.7802910282   2.8326975736   0.3497644074
C   -1.0862846226   0.1906621299   0.2802759753
C   -2.5240338309   0.1363820112  -0.0229117252
C   -3.5213817652  -0.6103725953   0.6399551517
C   -3.2171380478   0.7861307941  -1.0277690788
C   -3.4115868153  -1.4980146319   1.8311075178
C   -5.5946514763   0.8518815169  -1.7531207326
H    3.3739166635  -2.5899014896  -1.2358896007
H    3.3698423850  -1.2819315431  -2.4117725113
H    1.4107291563  -1.7191806649  -0.1477236062
H    3.4975265449  -1.6131335544   1.3678135351
H    4.9956555723  -2.2717958655   0.7122923043
H    4.9991176542  -0.7045369828   1.5171366058
H    5.3323438439   0.1751714067  -2.1228347959
H    6.2177231585   0.0620842477  -0.5993099579
H    5.9015802281  -1.3851127647  -1.5398169301
H    0.9006019047  -2.3167111381  -2.5419950926
H    1.0587059151  -0.6186018851  -2.9789558403
H   -0.2314326517  -1.1469282796  -1.9007020634
H    0.7063473058   3.3422942829   0.3259699848
H    3.1062149037   3.8135399330   0.6705320642
H   -0.8658030457   1.7788560802  -0.9838318884
H   -2.8941312303   1.4550580595  -1.8099395968
H   -2.3939015631  -1.8096714890   2.0495489313
H   -5.7127497351   1.9320645681  -1.7014579875
H   -5.4181090190   0.5577200860  -2.7854522917
H   -6.5031602577   0.3771480836  -1.3971717658
*