! 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
S   -1.7476857382   0.7580008232   1.2157056037
F    0.9631995980  -1.5392422837  -2.4061846357
F    1.2167486742  -2.9949042456  -0.8453314125
F    0.2495648790  -3.5518413213  -2.6872495681
O   -2.8641171866   1.6347634998   0.9434471715
O   -1.4018021131   0.3819205770   2.5701856520
O   -4.2011144032  -0.6664537400   2.0021273353
O   -5.5258409132  -0.8013359201   0.1986602143
O   -1.1508249250   1.7871448163  -1.4971258733
O    5.6271785325   1.7868035006  -1.3648164621
O    3.4750842244   0.9088859615   2.6535371139
N   -0.8728165181  -1.1425939979  -0.3742745255
N   -0.3535944076   1.3960935267   0.5998710280
N    1.0791159178   1.8749941497  -1.1630770128
N    3.3490451668   1.8397008323  -1.2625051338
N    2.2615921689   1.3804523863   0.7774244775
C   -1.9669674004  -0.7273413648   0.2066088821
C   -3.2154965768  -1.3127128387   0.0189485023
C   -0.9436935617  -2.1706286995  -1.2026113458
C   -3.2822568937  -2.3649320270  -0.8801626841
C   -2.1288924624  -2.8127274640  -1.5050423139
C   -4.4520858310  -0.8863294222   0.7314398807
C    0.3811180345  -2.5711335045  -1.7953290294
C   -0.2140467373   1.6916642463  -0.7381192329
C    2.2780338059   1.6892145108  -0.5078982761
C    4.5173434907   1.6627791342  -0.6620738198
C    3.4399329953   1.2126169064   1.3703165488
C    4.6364225317   1.3459281527   0.6865641408
C   -5.2557960071  -0.1411017574   2.8128909110
C    5.5318479567   2.0732901304  -2.7576740383
C    2.2481943240   0.7680177769   3.3655281725
H   -4.2282623376  -2.8482851059  -1.0830876385
H   -2.1764123105  -3.6352750670  -2.2031519410
H    1.1636518683   2.1086955560  -2.1439676212
H    5.5941801771   1.2082113760   1.1666993493
H   -4.8211790754   0.0203435450   3.7944779308
H   -5.6229928064   0.8052624215   2.4174705539
H   -6.0789403985  -0.8502192607   2.8920085952
H    4.9872630702   1.2951404816  -3.2927228836
H    6.5560949407   2.1063432802  -3.1197701350
H    5.0555369103   3.0364182814  -2.9415625036
H    1.6638633090   1.6886835492   3.3516433464
H    1.6507447227  -0.0589210508   2.9791652565
H    2.5285022770   0.5463573262   4.3918757965
H    0.5198872114   1.2306156597   1.1240976013
*