! 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   -0.8406457881   2.0895079767  -0.9172058164
O   -2.7349925949  -0.8493657618   0.6334589425
O   -0.8411620121   3.2340996005  -0.0350034039
O   -0.4802941575   2.2224138430  -2.3070559472
O   -0.0453565953  -0.7189046902  -1.5468989737
O    2.8150842620   2.3641495659   3.1111475774
O    5.2517237223  -1.5554578521   2.6131867038
N   -2.3263931472   1.4009170510  -0.8372983540
N    0.2105346558   1.0495304796  -0.1466630590
N    1.5882836286  -0.8114293697   0.0080292181
N    2.1836232278   0.8055745376   1.5669938621
N    3.4137007610  -1.1893611304   1.3115715350
C   -2.3916272226  -2.8869767369  -0.4885531103
C   -2.9717184637  -3.7936390704   0.5795455504
C   -1.5341346010  -3.4513577075   0.6148702801
C   -2.7396458185  -1.4527009560  -0.4282428335
C   -3.1041149911  -0.7636209193  -1.6940406159
C   -2.8675412529   0.6080841896  -1.8747721681
C   -3.7047107531  -1.4793158330  -2.7279103013
C   -3.2071044139   1.2193290125  -3.0735911769
C   -4.0466535527  -0.8667816386  -3.9216689898
C   -3.7836432641   0.4829482518  -4.0963132663
C    0.5412959081  -0.1859109437  -0.6304430194
C    2.4264280878  -0.3677274158   1.0080287270
C    3.0162863606   1.1989890992   2.5255731072
C    4.2377781244  -0.7843222953   2.2674468538
C    4.0916295462   0.4279836788   2.9327216651
C    1.7142583238   3.1670359195   2.6920587978
C    5.4367258213  -2.7954935950   1.9362478473
H   -2.2579210072  -3.3193939708  -1.4701341957
H   -3.6289511609  -3.3357502541   1.3080464320
H   -3.2673262048  -4.7837244979   0.2588168690
H   -0.8157415454  -4.2046067258   0.3193076693
H   -1.1867919397  -2.7631050194   1.3745829295
H   -3.9233797726  -2.5307381608  -2.5974523654
H   -3.0419320590   2.2798939436  -3.2021711509
H   -2.5608486442   1.0754315337   0.0988050857
H   -4.5170241274  -1.4405444266  -4.7086388986
H   -4.0448922920   0.9744543535  -5.0240861594
H    1.8181434927  -1.7220490393  -0.3677439086
H    4.7704708494   0.7476147803   3.7098725087
H    1.7446099053   4.0561242408   3.3164225554
H    0.7613228125   2.6599824504   2.8473218702
H    1.8091317660   3.4685227576   1.6480988403
H    6.3288865451  -3.2370603282   2.3727733193
H    5.5943603484  -2.6526763469   0.8669881631
H    4.5925738779  -3.4684256049   2.0877691469
H    0.7686486225   1.4180503087   0.6364494644
*