! 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    2.5314399897  -0.8983002711   1.6177230655
O    3.3478316223  -2.0918639349   1.6571953778
O    2.4522910040  -0.0453796573   2.7909672425
O    0.4132174134  -0.8079992449  -2.9248107448
O    2.6106496434  -0.4910763479  -2.7259160127
O    1.2782461410  -2.6433726108  -0.4776393783
O   -4.5857371554   0.5903876963  -1.0489349449
O   -2.0004627371   1.6727877912   2.6503293911
N    0.9336196607  -1.2924289743   1.3232185174
N   -0.7754810578  -1.7536360801  -0.1793487460
N   -2.6905074760  -0.6004052087  -0.6031008213
N   -1.3866752189  -0.0528711868   1.2837896941
C    3.0212027974   0.0911493808   0.1814752990
C    1.9162585847   1.0147246608  -0.2367582020
C    1.1168818759   0.7823390094  -1.3672396194
C    1.5996275001   2.0863259408   0.5942735832
C   -0.0007270748   1.5836302917  -1.5999728447
C    0.5029418924   2.8944333197   0.3400003810
C   -0.3100982502   2.6330001829  -0.7513703316
C    1.4784451393  -0.2392915231  -2.3914140066
C    0.5380955867  -1.9472561077   0.1830051203
C   -1.6533229297  -0.7567867162   0.1973651875
C   -3.5283551450   0.3762739044  -0.2871214088
C   -2.2284072989   0.9310725580   1.5828142250
C   -3.3477375330   1.2046072749   0.8149667722
C    0.6339474860  -1.8071936036  -3.9206278049
C   -4.7819507091  -0.2273029665  -2.1993306495
C   -0.8858293378   1.3685760604   3.4843699592
H    3.3326495725  -0.6105507196  -0.5859557137
H    3.9089052681   0.6331003690   0.5168260692
H    2.2208455913   2.2932397527   1.4558845757
H    0.2315619767  -0.6616818426   1.7402501412
H   -0.6226107895   1.4052368724  -2.4662883326
H    0.2829735706   3.7233725502   0.9996921520
H   -1.1746068503   3.2513816702  -0.9514421869
H   -1.0459577915  -2.2492151880  -1.0183451532
H   -4.0355330680   2.0009376106   1.0594522768
H   -0.3498671459  -2.1833796879  -4.1870316791
H    1.1114552476  -1.3888608423  -4.8067307469
H    1.2396982121  -2.6260174293  -3.5333977445
H   -5.6922325550   0.1392735107  -2.6669139093
H   -3.9552279663  -0.1375050067  -2.9044220465
H   -4.9139082910  -1.2762122266  -1.9328106289
H   -0.9335744414   2.0766693218   4.3075934217
H   -0.9438606286   0.3559323114   3.8852728727
H    0.0617928211   1.5024610873   2.9627179639
*