! 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   -1.3979242236   0.4996173459   1.2215928955
O   -1.6741117278   0.4109315410  -2.5347710616
N   -1.6563349653  -0.1684074497  -0.3163119448
C    1.8933398361  -2.3504803208  -0.1541221371
C    0.5737755081  -2.1920515397  -0.9088056004
C    2.1732487027  -1.2571005939   0.8776904816
C   -0.6630435076  -2.4197152816  -0.0360734280
C    2.3466652224   0.1354282352   0.2824915133
C   -1.8761772834  -1.5983418843  -0.4523608089
C    2.5881142924   1.2128853458   1.3318018616
C    2.7818477122   2.5925812412   0.7208962340
C   -1.5327956557   0.7187716133  -1.3578890409
C   -1.2162412591   2.0321426414  -0.8121550297
C   -1.1156859426   2.0393347754   0.5254634109
H    2.7151320730  -2.3705942856  -0.8764322134
H    1.9068369441  -3.3254666060   0.3437460827
H    0.5521112750  -2.8960444025  -1.7442782708
H    0.5412853607  -1.2014642556  -1.3682534339
H    3.0829698575  -1.5228411999   1.4256528835
H    1.3754051632  -1.2316422222   1.6271143255
H   -0.4420480282  -2.2115237351   1.0148753813
H   -0.9525754452  -3.4726485904  -0.0664692627
H    1.4611256152   0.4135563469  -0.2976834317
H    3.1813583949   0.1237117897  -0.4278946721
H   -2.7491007559  -1.8812939101   0.1394796415
H   -2.1289166086  -1.7742273133  -1.4974888383
H    1.7402027596   1.2350906494   2.0236734240
H    3.4645149692   0.9527660068   1.9338393068
H    3.6539228703   2.6166183559   0.0643299332
H    1.9159316925   2.8861076298   0.1236861248
H    2.9269291067   3.3563076398   1.4864530930
H   -1.0739930213   2.8970238855  -1.4419101200
H   -0.8953001805   2.8792531501   1.1677977184
*