! 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    0.8934847805   0.5736790124   1.3547251673
F    5.3006058037  -3.0918517122  -0.0483457518
F    3.5380126509  -4.0885101208  -0.7790634120
F    3.6111718388  -3.3752298703   1.2504767956
O    1.2479296492  -0.7893191632   1.6873338893
O    0.6738163097   1.5320301035   2.4218614639
O    0.1202362719  -0.7500992500  -1.1770749328
O   -6.5910959159   0.1762912566  -1.1911492772
N   -0.5613025775   0.5801353204   0.5303843481
N   -2.0686669775  -0.2306682795  -1.0468231624
N   -3.1729956695   1.0059740246   0.5852263573
N   -4.3295700950  -0.0461711391  -1.1694767092
N   -5.5071709941   1.1710411592   0.4717949844
C    3.2706244013   0.7176460156  -0.1357450780
C    3.8392869334  -0.5768136897   0.3878416531
C    2.0291499904   1.2758451931   0.1836172958
C    3.3856988247  -1.7604596547  -0.4683190215
C    4.0534621115   1.4291215388  -1.0471487824
C    1.6172567838   2.4996493295  -0.3423122988
C    3.9574891623  -3.0713617253  -0.0101146233
C    3.6431211038   2.6283478126  -1.5998511058
C    2.4180092801   3.1731775244  -1.2429447346
C   -0.7668963169  -0.1733371498  -0.5894080332
C   -3.2226771045   0.2689185271  -0.5117438354
C   -4.3505360414   1.4368595128   1.0442385915
C   -5.4343005820   0.4300166501  -0.6316826046
C   -4.3321402248   2.2844712798   2.2644174175
C   -6.6248677247  -0.6166127315  -2.3775756280
H    4.9257694227  -0.4901487825   0.3430057704
H    3.5863023828  -0.7316633674   1.4331124465
H    2.2997874054  -1.8441962479  -0.4641983649
H    3.6895821879  -1.6079372232  -1.5065904764
H    5.0196271440   1.0236152369  -1.3213863728
H    0.6623454791   2.9278994048  -0.0654956433
H    4.2846985974   3.1419224450  -2.3035618734
H    2.0891041264   4.1165418132  -1.6564890635
H   -1.3751409106   1.0309043383   0.9735323512
H   -2.1866622481  -0.7820133836  -1.8875921219
H   -5.3255812307   2.3755931300   2.6955107728
H   -3.6459864105   1.8803202447   3.0076172595
H   -3.9760870729   3.2847600742   2.0083046075
H   -6.2241678476  -1.6148605367  -2.2030680495
H   -6.0756010346  -0.1428471134  -3.1907831147
H   -7.6743453921  -0.6921373108  -2.6481906359
*