! 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   -1.7454652047   1.4236818459   0.0789884656
F    0.5520596999  -2.4574435395  -2.5748799507
F    1.2472796614  -2.5732201492  -0.5447735518
F    0.1495437302  -4.2171644120  -1.4006985157
O   -1.7168419327   2.1670312421  -1.1625068209
O   -2.6360011692   1.8096821010   1.1499219056
O   -5.0955310071  -0.5637955732   1.3277084362
O   -4.8869366101   0.7548239574  -0.4726486398
O   -0.5544528631   0.0342041878   2.3664312977
O    3.1438099101   2.8311697896  -1.8450888814
O    6.0756675346   0.7734982274   1.1082834628
N   -0.9636889345  -0.9572715434  -0.6735333683
N   -0.1784454043   1.4171992641   0.6037356893
N    1.5829717322   0.5003805917   1.8082408067
N    2.3438300481   1.6848710247  -0.0405336952
N    3.8259975803   0.6373098934   1.4632531302
C   -2.0302546134  -0.3185902814  -0.2704199472
C   -3.2658105363  -0.9135220548  -0.0573989127
C   -1.0478566593  -2.2593204157  -0.8785475023
C   -3.3347028798  -2.2854866738  -0.2508887582
C   -2.2092916655  -2.9790872334  -0.6675251135
C   -4.4972309804  -0.1263839502   0.2452176670
C    0.2349573572  -2.8886257590  -1.3522021122
C    0.2252422976   0.6124946692   1.6430968620
C    2.6238024950   0.9685980084   1.0343607540
C    3.3746470343   2.1144261830  -0.7620522270
C    4.8456069580   1.0720971238   0.7359620074
C    4.6855061028   1.8352058669  -0.4153634469
C   -6.3292082057   0.0636843126   1.6979269702
C    1.7953109620   3.1035807400  -2.2186947000
C    6.2698320831  -0.0121713508   2.2811343732
H   -4.2630115104  -2.8165612012  -0.0908635223
H   -2.2587825702  -4.0472939082  -0.8183249712
H    1.8603514929  -0.0679930483   2.5980741334
H    5.5244796693   2.1846340418  -0.9991934933
H   -6.6440629831  -0.4251899811   2.6146581309
H   -6.1882905660   1.1280141477   1.8834761076
H   -7.0885345413  -0.0779349275   0.9295360048
H    1.8566113889   3.6980427726  -3.1262232369
H    1.2729177958   3.6818458909  -1.4555424807
H    1.2443927866   2.1876090679  -2.4361438765
H    5.8041419410  -0.9936677052   2.1921455893
H    7.3456108864  -0.1342331731   2.3761088141
H    5.8861307608   0.4882382925   3.1702981772
H    0.5574001675   1.7571473774  -0.0344954414
*