! 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   -2.2006446560  -1.4778565728  -0.2143298316
O   -1.7476464108   0.9803576805   1.2929578330
O   -1.9491060933  -1.9329865603   1.1390663949
O   -2.7372749891  -2.4067883895  -1.1877472562
O    0.9477716828   1.8678195674   1.6241509396
O   -1.3530886287  -0.2230905579  -2.7841615157
O    3.0152293734  -1.5542935239   1.5230867919
O    5.2913475335   0.3347031509  -1.8597509228
N   -0.7103386547  -0.9492997283  -0.7315467064
N    0.8362981100  -0.1014902338  -2.2450845730
N    3.0958743784   0.1177837265  -2.0649187306
N    1.8706531531  -0.8473497606  -0.3066649818
N    4.1994422980  -0.6289412438  -0.1147106550
C   -3.2225812565  -0.0468895908  -0.1993324165
C   -2.8990724795   1.0423289825   0.6241709242
C   -4.3813037867  -0.0543272106  -0.9624026080
C   -3.7866194632   2.1152051597   0.6746492305
C   -1.3712023760   2.0789413665   2.1153601463
C   -5.2512660800   1.0203119065  -0.9060122125
C   -4.9479014644   2.0935761698  -0.0825204388
C    0.0068169832   1.8360242804   2.6638005005
C   -0.4827063879  -0.4224204458  -1.9682787258
C    1.9709718462  -0.2867728673  -1.5080260994
C    2.2684577740   1.9248352549   2.0964079213
C    3.0135493177  -1.0002788249   0.3368813031
C    4.1743056443  -0.0774431097  -1.3147812291
C    1.7751568954  -1.9944612729   2.0791194023
C    6.5100456945   0.1847244974  -1.1314045589
H   -4.6092601596  -0.8983209205  -1.5978731722
H   -3.5883531489   2.9730862058   1.3011347109
H    0.0806784167  -1.0271389839  -0.0824675597
H   -2.0694551044   2.1831182186   2.9513253310
H   -1.3809787237   3.0103639492   1.5405500946
H   -6.1559621209   1.0152243346  -1.4973385954
H   -5.6229255490   2.9372683370  -0.0242150523
H    0.1973256246   2.6309057972   3.3989106296
H    0.0410954564   0.8849319572   3.2141059450
H    0.9749079652   0.3194887714  -3.1553378468
H    2.4432375636   2.8096354797   2.7220078384
H    2.5471318894   1.0449082192   2.6887892892
H    2.9355641739   1.9912639061   1.2369415946
H    1.0750440161  -1.1681486839   2.2061229069
H    2.0206648172  -2.4032474368   3.0550405372
H    1.3197367751  -2.7745514620   1.4690301356
H    6.4846340708   0.7356419291  -0.1915318687
H    7.2842037570   0.5997683784  -1.7707307915
H    6.7299339564  -0.8633309896  -0.9303480962
*