! 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   -1.3216586750   0.9463497975  -0.3880887199
F   -3.6399299483   1.4883088843   2.3082127026
F   -3.9590642267   2.0132448339   0.2434725093
F   -5.4877626248   0.9886449435   1.3403925579
O   -1.0990678213   1.7858750254   0.7725491331
O   -1.8604690207   1.4928671529  -1.6111040820
O   -0.2836961978  -0.7073552496  -2.7092628396
O    6.2954503274  -1.0337381522  -1.0965650497
O    3.4984409453   0.9655409445   2.0211850784
N    0.1421236280   0.2494990769  -0.6774429950
N   -1.8554767361  -1.6093815309  -0.1772591251
N    1.8194579638  -0.7737339547  -1.9016007002
N    4.0528461354  -0.9125895045  -1.4991610294
N    2.6380538687   0.1029140710   0.0896181219
C   -2.3647401834  -0.4396114935   0.1203869506
C   -3.5977417488  -0.2642449601   0.7491090756
C   -4.3054499717  -1.4187319975   1.0572007110
C   -4.1685806322   1.0661727693   1.1576502263
C   -3.7763534950  -2.6559683263   0.7365454944
C    0.4876028578  -0.4261900291  -1.8244337422
C   -2.5400964360  -2.7047337976   0.1206150311
C    2.8758655982  -0.5106292032  -1.0576052516
C    5.0888387266  -0.6638142134  -0.7110919704
C    3.6860238577   0.3485976497   0.8701486242
C    4.9723912792  -0.0202391811   0.5162354039
C    6.4503237942  -1.6774974848  -2.3583137259
C    2.1789449786   1.3632044519   2.3853253089
H    0.8895766227   0.3958055958   0.0198700403
H   -5.2672421526  -1.3658414835   1.5474453352
H   -4.3144982892  -3.5640274896   0.9662000889
H   -2.0823771844  -3.6495311031  -0.1430774150
H    2.0673264362  -1.2619664600  -2.7523107583
H    5.8254686964   0.1807822088   1.1476353162
H    6.1179994643  -1.0424556665  -3.1795978600
H    7.5157619548  -1.8660727745  -2.4611624235
H    5.9129633373  -2.6251719961  -2.3971587030
H    1.5080932892   0.5076477404   2.4711921960
H    1.7690900251   2.0901399378   1.6833537153
H    2.2721799323   1.8331696130   3.3607758649
*