! 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    1.3418821852   1.1930581556   1.5988822149
F    2.8750498056  -4.2677843712   0.2630584675
F    1.9685273945  -3.6460314095  -1.5872981247
F    0.9475113257  -3.3112068388   0.2751599314
O    1.5058580713  -0.1321688561   2.1668934514
O    1.3557063920   2.3432005636   2.4768963151
O   -0.0888578473   3.1834018505  -0.0786925845
O   -5.9648995374  -0.0485399432  -1.1508490573
N   -0.1323321776   1.0986403468   0.8218324708
N   -1.9530693100   1.9369686485  -0.3501024936
N   -2.3711795621  -0.2068043402   0.4487643632
N   -3.9747506230   0.9866993609  -0.7844379284
N   -4.4530918004  -1.1829355563   0.0116226985
C    2.7463237738   0.4956049957  -0.6935274954
C    2.0298998677  -0.8230147796  -0.8223681265
C    2.5188813966   1.4542257554   0.3001407804
C    2.8332753716  -1.9529870727  -0.1760124215
C    3.7322868291   0.7882393487  -1.6325553594
C    3.2320812235   2.6470492019   0.3480960674
C    2.1583135728  -3.2890185295  -0.3065982153
C    4.4610203996   1.9654371389  -1.5876141969
C    4.2110439346   2.9003742986  -0.5955370027
C   -0.6725306504   2.1450981924   0.1297627256
C   -2.7839279857   0.8599560656  -0.2156178916
C   -3.2462413448  -1.2117770944   0.5364350669
C   -4.7613169581  -0.0602601686  -0.6356697680
C   -2.8066640102  -2.4198400413   1.2809385604
C   -6.3963728421   1.1026900737  -1.8757124624
H    1.0254088335  -0.7847682749  -0.4069956406
H    1.9036784576  -1.0242033595  -1.8872007068
H    3.8201676113  -2.0261540846  -0.6378283357
H    2.9891251452  -1.7522915690   0.8841295952
H    3.9274966126   0.0722209541  -2.4217846718
H    3.0296542749   3.3786848987   1.1168003196
H    5.2212758450   2.1539930802  -2.3340451632
H    4.7681088346   3.8262673028  -0.5561110746
H   -0.7251373574   0.2669923350   0.9784128039
H   -2.3351587486   2.7161354072  -0.8716022052
H   -3.5626425995  -3.1993841448   1.2527446628
H   -1.8782595117  -2.8067470565   0.8597997060
H   -2.6007740142  -2.1630091073   2.3212330677
H   -5.7727201281   1.2790024387  -2.7516662386
H   -6.4002082591   1.9933446776  -1.2480635549
H   -7.4112556176   0.8828358799  -2.1949550433
*