! 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    1.4905022634   1.0022995345   1.9340067293
O    1.7327338351   2.4185336509   2.0604993524
O    1.2684885482   0.1995182768   3.1151159553
O    4.1821695518   1.1101472605  -1.2182867321
O    0.8059189966   1.7892191951  -0.8509988553
O   -5.7468262473   0.0304259254  -1.1387960811
O   -3.4621614311  -1.0493601922   2.7559200675
N    2.7421715896   0.4113563041   1.0588165898
N    2.8723280232   0.5299991129  -2.9554758612
N    0.1328933882   0.6976011187   1.0253128413
N   -1.3110371934   1.0049161363  -0.7615712031
N   -3.5231682568   0.5091335208  -0.9586231710
N   -2.3711033299  -0.0437329115   1.0214512734
C    2.6844732481  -0.8295894644   0.3934737740
C    2.9734541093  -0.8966312821  -0.9772710268
C    3.3709295105   0.3346190738  -1.7265722144
C    2.3636306836  -1.9897863698   1.0902434058
C    3.0032727833  -2.1416867038  -1.5992530582
C    2.3575736595  -3.2129963301   0.4404250664
C    2.6959078343  -3.2973476235  -0.9015003578
C    3.3485821355   1.6706121456  -3.7118526295
C    1.6504839834  -0.0649593627  -3.4588683883
C   -0.0586443618   1.2114708813  -0.2283944981
C   -2.4465785785   0.4622359276  -0.1976844766
C   -4.6325557182   0.0092569661  -0.4321430126
C   -3.4902615089  -0.5400718112   1.5390426381
C   -4.6873356798  -0.5408783706   0.8439682897
C   -5.7205795555   0.5859807844  -2.4506808972
C   -2.2322903461  -1.0487044236   3.4770283834
H    3.2570729696   1.1337712727   0.5586405781
H    2.1466075711  -1.9477125305   2.1479837668
H    3.2753131788  -2.2092513821  -2.6449867687
H    2.1119335132  -4.1071547303   0.9977393663
H    2.7257788496  -4.2556956173  -1.4018599083
H   -0.6777545601   0.2501822664   1.4790217670
H    3.1439743061   1.5020725593  -4.7678399250
H    4.4211482208   1.8016742341  -3.5940073028
H    2.8480243281   2.5933100450  -3.4074014785
H    0.9349354311   0.7230199258  -3.6999995783
H    1.8381147725  -0.6410879978  -4.3661379633
H    1.1838549827  -0.7170518209  -2.7284029802
H   -5.5989663777  -0.9405123473   1.2636199190
H   -5.4269659545   1.6357168953  -2.4400032625
H   -6.7380093248   0.5032475940  -2.8238165859
H   -5.0510185014   0.0326925778  -3.1094430832
H   -2.4542389727  -1.5066322402   4.4372456672
H   -1.8646191115  -0.0363733096   3.6488268611
H   -1.4688456468  -1.6429773697   2.9731810874
H   -1.4366303894   1.3822557201  -1.6916028305
*