! 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    2.1664626041  -1.2514804302  -0.0423003590
O    1.6388427205  -1.0076528438  -1.5499751527
O    1.1212926630   1.5622502514  -1.0593518671
O    2.4724138084  -2.6509127068   0.0727267988
O    3.1599278086  -0.2690122525   0.2966308817
O   -3.1130899759  -0.0562873317  -1.2747026395
O   -5.1358878910  -0.0753653891   2.8988358154
O    1.5188510854  -1.4137786698   2.7507821612
N    0.7119358882  -0.9401653792   0.6882977943
N   -0.6666631587  -0.8731563064   2.5503205071
N   -1.8646112015  -0.4429084765   0.6027600925
N   -2.8962945762  -0.4758992894   2.7243083569
C    2.2316875261  -0.0277287842  -2.3372483006
C    1.9334188692   1.3153441231  -2.0927240908
C    3.0566229732  -0.4162347435  -3.3706668929
C    2.4886772822   2.2741468785  -2.9335685484
C    3.5996375001   0.5488697499  -4.2089858254
C    3.3137200103   1.8850616828  -3.9819828484
C    0.9774762590   2.9014618707  -0.5948442356
C    0.5881796975  -1.1017009742   2.0401499324
C   -1.8576208417  -0.5859399773   1.9183157501
C    0.1659379983   2.8708013357   0.6753068580
C   -3.0410215930  -0.1862114401   0.0363603237
C   -4.0584188316  -0.2041646299   2.1481394775
C   -4.2043864785  -0.0489463642   0.7744734329
C   -1.9334482633  -0.2156933617  -2.0575875706
C   -5.0141004179  -0.2205336789   4.3112462051
H    3.2645584578  -1.4677150999  -3.5225122874
H    2.2840151629   3.3254103069  -2.7840839310
H    4.2433532507   0.2538973501  -5.0260261667
H    3.7327061178   2.6456236025  -4.6274749150
H    0.4779893353   3.5120108193  -1.3534209712
H    1.9644495354   3.3360701950  -0.4079697321
H   -0.1146405968  -0.6494101237   0.1469720456
H   -0.7319505282  -0.9744937168   3.5549985125
H   -0.8357184651   2.4761251162   0.5041576404
H    0.6535493759   2.2746855257   1.4471942041
H    0.0602395015   3.8867201445   1.0561458068
H   -5.1580701007   0.1628386813   0.3135127051
H   -1.1899702497   0.5456754457  -1.8224427304
H   -1.5004047270  -1.2095471481  -1.9386526659
H   -2.2473453396  -0.0919049624  -3.0905699996
H   -4.3458207926   0.5277709665   4.7376948961
H   -6.0153981936  -0.0726827096   4.7073845208
H   -4.6624506469  -1.2149081624   4.5869316634
*