! 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    1.8466046544  -0.9527922003  -1.5147838294
O    2.3375425565  -2.2209390630  -1.9988646179
O    1.8802955947   0.2065898290  -2.3750282676
O    1.8482113898   2.6032577899   1.5550632602
O    0.6914689171   1.6941024379  -0.1291817016
O    0.6512932566  -2.7880547725   0.4238572597
O   -2.9388586822   1.6898373590  -2.1426792513
O   -5.5608807919  -0.1835986981   1.1960683886
N    3.6549905512  -1.3322976493   0.5381545926
N    0.2677615199  -1.1037145888  -1.0482829877
N    4.1425392092  -0.7747852448   1.6367207322
N   -1.4038339697  -1.8546264398   0.3778357541
N   -2.1473812805  -0.0671388516  -0.9121744314
N   -3.4823701874  -1.0291754488   0.7772949302
C    2.6887438014  -0.5730847160  -0.0095984070
C    2.5473435860   0.5506901991   0.7942614768
C    3.4899548011   0.3541566066   1.8098854122
C    4.2008776669  -2.6131603245   0.1243027159
C    1.5971892003   1.6578784391   0.6673282934
C   -0.1083771941  -1.9749632826  -0.0571376857
C    0.9724397784   3.7442928659   1.5875067450
C   -2.3817235050  -0.9356038651   0.0555105628
C    1.4531876096   4.6587325636   2.6845572514
C   -3.1159119321   0.8037868345  -1.1817125189
C   -4.4381257153  -0.1523787364   0.5020595830
C   -4.3163184354   0.8135011753  -0.4900688639
C   -1.7154446759   1.6868561649  -2.8761022240
C   -5.7073870324  -1.1593110634   2.2241892823
H    3.7100295392   0.9893114226   2.6532530917
H   -0.3966623470  -0.3629239539  -1.3140776832
H    4.7097290835  -2.5317980988  -0.8321920364
H    3.4200435639  -3.3651602570   0.0672513532
H    4.9194349196  -2.9004362979   0.8843496454
H   -0.0515498044   3.4131799407   1.7728413467
H    0.9953852583   4.2494658768   0.6195238545
H    0.8027192591   5.5324292000   2.7286712389
H    1.4219262477   4.1714863417   3.6598336128
H    2.4692234457   5.0102968496   2.5018517470
H   -5.1028009352   1.5219932705  -0.7080758698
H   -1.5493960902   0.7348326035  -3.3821132840
H   -1.8214940395   2.4680448349  -3.6244977832
H   -0.8641150211   1.9227125577  -2.2377698597
H   -6.6898122913  -0.9844879437   2.6555382519
H   -5.6653476607  -2.1739823169   1.8272651291
H   -4.9496583788  -1.0459980167   3.0001023407
H   -1.6526331794  -2.4986331527   1.1179591930
*