! 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    0.9594920838   0.6866268796   1.5243784570
F    3.9426653292  -4.2040034358   0.0697297438
F    4.6085402411  -2.1758913572  -0.1763433424
F    3.7392336690  -3.2296274903  -1.8384085893
O    0.9382858039  -0.6673208966   2.0478859842
O    1.0312375395   1.7939623858   2.4555608286
O   -0.1040067707   2.8721473377  -0.1646153524
O   -6.5732038409   0.9760671064  -0.8157187122
N   -0.4651862354   0.7846610258   0.6539060840
N   -2.1622956735   1.9807829695  -0.4010599287
N   -2.9844764038  -0.0092385221   0.4802810266
N   -4.3724300823   1.5163169373  -0.6470487180
N   -5.2721138290  -0.4655263442   0.2607675019
C    2.4694299771  -0.0634098185  -0.6930931614
C    1.7173634713  -1.3581621191  -0.8681815967
C    2.2349960337   0.8855203215   0.3102985415
C    2.2673786244  -2.5644160842  -0.0986158812
C    3.4757713133   0.2360404407  -1.6089879382
C    2.9824041052   2.0544576863   0.4063160275
C    3.6339943805  -3.0338862288  -0.5136949731
C    4.2306627198   1.3935724164  -1.5219793034
C    3.9917793813   2.3036105881  -0.5050899747
C   -0.8490364830   1.9401820203   0.0291547951
C   -3.1989609807   1.1207827005  -0.1741152610
C   -4.0614792366  -0.7735828920   0.6796025681
C   -5.3654010016   0.6859771138  -0.4006320448
C   -3.8586960607  -2.0552421919   1.4035241394
C   -6.7846946724   2.1925053685  -1.5321850732
H    0.6724441674  -1.2537919396  -0.5813083093
H    1.6943703723  -1.5903238469  -1.9335506359
H    2.2907939474  -2.3655483944   0.9726203574
H    1.5778143338  -3.3978442690  -0.2502658108
H    3.6672632496  -0.4563115038  -2.4188275988
H    2.7801236053   2.7777023885   1.1823573472
H    5.0040352483   1.5846099134  -2.2540489043
H    4.5729071134   3.2120150370  -0.4270202161
H   -1.1933836908   0.0777333239   0.8397280547
H   -2.4064669141   2.8281789825  -0.8980367771
H   -3.4138031496  -2.7888977353   0.7276768974
H   -3.1703338140  -1.9262992224   2.2374907096
H   -4.8017963299  -2.4556746242   1.7661825593
H   -6.2112334618   2.2157828800  -2.4583989655
H   -6.5309285377   3.0623355434  -0.9271143245
H   -7.8455907715   2.2130961574  -1.7653669227
*