! 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   -2.2778939501   1.1630555354  -1.5501310170
O   -3.1049262842  -0.4782889361   1.7371031366
N   -2.2272674313  -0.0086935095  -0.3262065259
C    2.5490013313  -1.6172366199  -0.2294520536
C    1.0607616417  -1.9506773797  -0.2864377272
C    2.9946986404  -0.9659329221   1.0754494594
C    0.1467223340  -0.7326591046  -0.2190565197
C    4.5100797625  -0.8257710000   1.2075912679
C   -1.3093755056  -1.1277736225  -0.4244768170
C    5.1834647924   0.0415060638   0.1455812487
C    4.6899340504   1.4811542573   0.1198263273
C   -3.0361797801   0.2475838087   0.7531278829
C   -3.7589275421   1.4871560257   0.5045193764
C   -3.4419475253   2.0586358798  -0.6668615750
H    2.8010635171  -0.9739832369  -1.0784366503
H    3.1160974154  -2.5425680302  -0.3740243363
H    0.8090447588  -2.6383156059   0.5276885464
H    0.8600683673  -2.4935137528  -1.2156099615
H    2.6298674744  -1.5683967140   1.9139791251
H    2.5242068998   0.0148978609   1.1893859007
H    0.4466215618  -0.0103422906  -0.9859212645
H    0.2436083944  -0.2278575749   0.7451235366
H    4.9612810588  -1.8232021910   1.1863898760
H    4.7400293723  -0.4129504141   2.1952849751
H   -1.6197031995  -1.8479910450   0.3326385220
H   -1.4438497939  -1.6116957621  -1.3946856694
H    6.2609716647   0.0385495014   0.3327230082
H    5.0551985840  -0.4062931644  -0.8439674312
H    3.6400671956   1.5526006808  -0.1692080078
H    4.7925502587   1.9535722674   1.0993764388
H    5.2599584070   2.0798277024  -0.5924791088
H   -4.4701749932   1.8888495393   1.2100265859
H   -3.8312062860   2.9767292497  -1.0820369738
*