! 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    1.4229770955  -2.3459030627  -0.0646512881
O    1.6147665209  -3.1965051498  -1.2202698733
O    0.8847008197  -2.9225246610   1.1498008288
O    1.2196903807  -0.3028834517   2.4166410551
O    1.5884781452   1.5663526567   1.2474648413
O   -4.2274155230   3.0766113084  -1.1765941530
O    1.5783945190  -0.2931424684  -2.1801344375
N    0.3813931126  -1.0986705924  -0.4260286377
N   -0.4130312691   0.6644817488  -1.7116514165
N   -1.9791307734   0.0007265127  -0.1314760760
N   -2.3132974623   1.8894661209  -1.4941670861
N   -3.9579721076   1.2762574941   0.0843787804
N   -3.6110097750  -0.5944411221   1.3524862268
C    2.9576842667  -1.5017284197   0.2433532138
C    3.0269677799  -0.2945409040   0.9396939874
C    4.0984955782  -2.0834896911  -0.2876616495
C    4.2613707868   0.3279941736   1.0698424223
C    5.3291954311  -1.4712867669  -0.1068580124
C    5.4093093243  -0.2638929642   0.5653368049
C    1.8583927839   0.4268416631   1.5275618202
C    0.5833079119  -0.2611143421  -1.4938642999
C   -1.6141250793   0.8468477026  -1.0757871900
C   -3.1814664700   0.2443471499   0.4172678231
C   -3.4676193098   2.0529712911  -0.8607623862
C   -3.7847820209   4.0008050028  -2.1838667355
C    0.1188572782   0.3059272213   3.0956419020
C   -4.8192099139   5.0920490130  -2.2820060336
C   -2.9194077723  -1.7984871476   1.7424638829
H    4.0398708781  -3.0027167990  -0.8529231449
H   -0.5378483447  -1.0596660411   0.0439661594
H    4.3290198757   1.2781647478   1.5828760933
H    6.2180636074  -1.9330066119  -0.5138987919
H    6.3636645542   0.2288735931   0.6910635580
H   -2.8113681023   4.4101261699  -1.9083138362
H   -3.6732539374   3.4805321304  -3.1370286153
H   -4.5236193203  -0.4123957883   1.7373507318
H   -0.2741788726  -0.4525539602   3.7658287855
H    0.4459293816   1.1652156687   3.6808692873
H   -0.6565882435   0.6238981601   2.3995835059
H   -5.7949909264   4.7014403924  -2.5722330095
H   -4.9253450043   5.6337156957  -1.3416136907
H   -4.5074818121   5.8067814301  -3.0438582609
H   -2.8208682272  -2.5026695361   0.9151349406
H   -3.4945605317  -2.2786550606   2.5286937492
H   -1.9252256957  -1.5922594875   2.1396792112
H   -0.2160100914   1.3225864754  -2.4551536910
*