! 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   -3.3586379877  -0.6538700828   0.3288487179
O   -1.8627480725   2.2474419519  -1.5475648974
N   -2.2035300172   0.2073933063  -0.5611272246
C    2.2219702746  -1.1236161069   1.3829089490
C    1.3481540830  -1.0222703804   0.1385183406
C    3.5620883591  -1.8163637709   1.1484808023
C   -0.0296331732  -0.4476729415   0.4397084228
C    4.4856484472  -1.1378798086   0.1396511728
C   -0.8941056053  -0.3678718491  -0.8095463993
C    4.8983376449   0.2789480333   0.5204852005
C    5.9236614157   0.8683141236  -0.4360696097
C   -2.5804926687   1.4780997814  -0.9203043704
C   -3.9344216131   1.7115298711  -0.4391160887
C   -4.4431006922   0.6686659174   0.2345714703
H    1.6774756751  -1.6791661526   2.1533343734
H    2.3808768948  -0.1234451321   1.7984968759
H    1.2398465191  -2.0165806346  -0.3093812742
H    1.8383028233  -0.4002440992  -0.6171219560
H    3.3745370491  -2.8442551891   0.8208480953
H    4.0868988893  -1.8987659967   2.1058880057
H    0.0676861814   0.5520588392   0.8730156797
H   -0.5239198761  -1.0689832490   1.1936926083
H    4.0203388497  -1.1263632537  -0.8517342657
H    5.3864815182  -1.7511953741   0.0320179816
H   -1.0204238888  -1.3563472792  -1.2578552181
H   -0.4200386296   0.2614664404  -1.5627112016
H    4.0205374653   0.9312540093   0.5510230190
H    5.3066958006   0.2758808686   1.5366475063
H    5.5368990206   0.9140847332  -1.4564252787
H    6.2055428627   1.8825786458  -0.1483230247
H    6.8364837463   0.2690974458  -0.4593886019
H   -4.4544654042   2.6411172267  -0.6139536564
H   -5.4185544641   0.5877089980   0.6919083260
*