! 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    1.7248031286  -1.1030182329   1.4658215370
O    1.7068077378  -0.0555198101   2.4588865034
O    2.1098896279  -2.4421433696   1.8422282284
O    2.3962090012   2.8849189946  -0.8763012552
O    0.8766558317   1.7737560320   0.3393344445
O    0.6623404204  -2.6655099890  -0.7706065003
O   -3.0569015469   1.5770765078   1.9971756406
O   -5.5915717670  -0.1365296385  -1.4915934615
N    3.7046040257  -1.3451221982  -0.4465348557
N    0.2021040287  -1.1161217443   0.8218904170
N    4.3543266912  -0.6728733140  -1.3846922096
N   -1.3896803810  -1.7264290743  -0.7533367676
N   -2.1988899848  -0.0581075152   0.6507522546
N   -3.4888525420  -0.9397402862  -1.1162181755
C    2.7444694226  -0.5914503396   0.1197260869
C    2.7840729714   0.6522180033  -0.4957822607
C    3.8195111018   0.5286487786  -1.4286560545
C    4.1037147978  -2.7173827409  -0.1890351875
C    1.9085625851   1.8078533678  -0.2833310060
C   -0.1193373503  -1.8910558120  -0.2616657538
C    1.6369859615   4.1048012468  -0.8113991117
C   -2.3981098819  -0.8636726304  -0.3776209283
C    0.5102131525   4.1332532889  -1.8173049747
C   -3.1968952395   0.7602209145   0.9712085867
C   -4.4736997793  -0.1150980413  -0.7896484177
C   -4.3900508346   0.7829793065   0.2679811440
C   -1.8405592442   1.5569094306   2.7416824242
C   -5.7090539762  -1.0590440870  -2.5709588520
H    4.1805655103   1.2626569186  -2.1315044499
H   -0.4705467243  -0.3942322192   1.1172778688
H    3.2587293066  -3.3901789655  -0.2910543180
H    4.5413909254  -2.8179190075   0.8003630574
H    4.8510339185  -2.9659302032  -0.9348174502
H    2.3642207391   4.8854585786  -1.0283295153
H    1.2699192061   4.2627531820   0.2039231130
H    0.0349828737   5.1148033830  -1.7850011308
H    0.8780852509   3.9772040511  -2.8320072386
H   -0.2556414273   3.3879845471  -1.6047076089
H   -5.2005975114   1.4479775311   0.5286260769
H   -1.9796003534   2.2731496990   3.5473975106
H   -1.6472830346   0.5746417795   3.1750519838
H   -0.9924068721   1.8690835420   2.1327492018
H   -5.6363741788  -2.0917255424  -2.2290210027
H   -6.6965027281  -0.8916052578  -2.9932699988
H   -4.9562306592  -0.8818746059  -3.3392918116
H   -1.6045703961  -2.3100761778  -1.5514323059
*