! 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   -1.7118359252  -1.7578398012   0.0097638015
S   -3.5787394143   2.0749073686   0.3636276733
O   -1.4295495361  -2.1721823286   1.3656057240
O   -2.3771528890  -2.6713149407  -0.8923008410
O   -1.1963792577   2.5425159286   1.7726209461
O   -1.0290731045  -0.5842923555  -2.6177014165
O   -0.2249608286   0.5340579970   1.5993316082
O    3.5355297790  -1.1632044453   1.6792235410
N   -0.2368151134  -1.3324229771  -0.6246768729
N    1.1341525318  -0.1835955675  -2.1126949779
N    3.2433700600   0.6309590772  -1.8316583055
N    2.2848314122  -0.7236532228  -0.1683566327
N    4.4482186709   0.1406133852   0.1272519266
C   -2.6581245994  -0.2636819771  -0.0057471399
C   -2.3428477567   0.9196030839   0.6192081521
C   -3.8964626784  -0.2273060864  -0.6845940142
C   -4.5033928400   0.9848203457  -0.5555822080
C   -0.1151298380  -0.7052512540  -1.8352429464
C   -1.1400027596   1.2836972130   1.3804738932
C    2.2569642456  -0.0965688636  -1.3357811906
C    4.3199523201   0.7231848522  -1.0559129222
C    3.4051569793  -0.5741753201   0.5181997987
C    5.4669548037   1.5197490904  -1.5660763261
C   -0.0683297668   3.0581802675   2.4848101052
C    2.4632321740  -1.9648968061   2.1785251349
H   -4.3183056146  -1.0503044391  -1.2397319560
H    0.5695179820  -1.3126851490   0.0127236038
H   -5.4549126983   1.2835329905  -0.9696997395
H    5.1256073427   2.3541649921  -2.1752539364
H    6.0832435829   1.8875988996  -0.7489246831
H    6.0953115814   0.8881551971  -2.1984328168
H    0.8292498786   3.0347172173   1.8668001675
H   -0.3156231395   4.0876459962   2.7238067876
H    0.1070825972   2.5041435886   3.4062020787
H    2.8216246551  -2.3801000127   3.1165433645
H    2.2218925372  -2.7810263731   1.4973960949
H    1.5750252822  -1.3637759315   2.3724686850
H    1.1918921736   0.2967519647  -3.0020596137
*