! 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   -3.1215267012  -0.0615337926   0.9407566957
O   -1.4212591333   0.6570642997  -2.3429607619
N   -2.1447976006  -0.3506035867  -0.4127931489
C    1.5451750395  -0.6346697161  -0.5723625350
C    0.6717673659  -0.7867035756   0.6689618711
C    2.7167137228   0.3281620036  -0.3902814177
C   -0.4109384269  -1.8532852922   0.5486092129
C    3.8215941580  -0.1861235554   0.5258532311
C   -1.4446844901  -1.6153992429  -0.5452998802
C    5.0017532992   0.7721067928   0.6323585505
C    6.1302572968   0.2325049565   1.4978345408
C   -2.0760558106   0.6895579016  -1.3077849513
C   -2.9009091313   1.7818066699  -0.8117122480
C   -3.5000332628   1.5046531431   0.3557591921
H    0.9348416159  -0.2814015490  -1.4068889927
H    1.9291894116  -1.6168003313  -0.8722465959
H    0.2187001358   0.1796523674   0.9153708390
H    1.2932439752  -1.0471981720   1.5298193353
H    2.3431178994   1.2877649379  -0.0147871832
H    3.1511227100   0.5414850862  -1.3721624091
H   -0.9187674938  -1.9645482417   1.5119187840
H    0.0481773936  -2.8252390516   0.3458515455
H    4.1751237962  -1.1536277662   0.1509252810
H    3.4272470523  -0.3780416953   1.5290029669
H   -2.1737061502  -2.4288232924  -0.5499608064
H   -0.9826432172  -1.6064876685  -1.5311251613
H    5.3844018498   0.9883422242  -0.3702285785
H    4.6570745154   1.7293327125   1.0362185277
H    6.9608218916   0.9376529792   1.5605870876
H    5.7924614595   0.0341311650   2.5172140596
H    6.5264502773  -0.7030818581   1.0970851503
H   -3.0058471744   2.7112525615  -1.3508222696
H   -4.1608319395   2.1386589361   0.9291105327
*