! 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    2.1873327719  -1.6324594007  -0.8434972208
O    2.6428861327  -0.3926849405  -1.4485081022
O    2.7757149388  -2.8909198604  -1.2433869226
O    2.6713776290   2.5207364990  -0.0529582360
O    3.9247591768   1.0071050943   1.0009139506
O    0.0347725769  -3.6692885866  -0.2840680787
O   -5.0505258851   0.6351109822   0.6036550449
O   -1.3038524844   2.3362219061  -1.5366351234
N    0.5472758067  -1.6270745818  -1.1572248166
N   -1.6190873614  -2.1492664159  -0.5066097061
N   -3.3434534485  -0.7647455353   0.0251590659
N   -1.4415224340   0.1029748464  -1.0666890108
C    2.2816547890  -1.4890672188   0.9535628841
C    1.3463412309  -0.4296451951   1.4515313346
C    1.5526762559   0.9421628136   1.2481388222
C    0.1608553301  -0.8445794250   2.0501600575
C    0.5617960853   1.8499688701   1.6142037429
C   -0.8100724934   0.0663565472   2.4375931176
C   -0.6136238241   1.4178237669   2.2084876678
C    2.8444718318   1.4635886173   0.7190020697
C   -0.3112758618  -2.5617735213  -0.6307535776
C   -2.1502998757  -0.8742779468  -0.5278736190
C   -3.8622847948   0.4543144177   0.0571474102
C   -1.9711338352   1.3218927586  -1.0216469410
C   -3.2100750697   1.5692943200  -0.4549624107
C    3.8389595991   3.1290495917  -0.6047501709
C   -5.7296208189  -0.4854463162   1.1618644266
C   -0.0799074929   2.0879380410  -2.2219901887
H    3.3335871855  -1.3044958591   1.1721873974
H    2.0238215600  -2.4687775736   1.3556411896
H   -0.0044968333  -1.9011397049   2.2228477296
H    0.1327109231  -0.7045331459  -1.3582643646
H    0.7134287400   2.9092043566   1.4582700057
H   -1.7166751221  -0.2842419587   2.9125626187
H   -1.3663077200   2.1381152844   2.4988808798
H   -2.2351626034  -2.8524373126  -0.1198301396
H   -3.6412803636   2.5591438979  -0.4199196383
H    4.3688931771   2.4401702885  -1.2623741809
H    3.4859050028   3.9777072573  -1.1838339035
H    4.5149115841   3.4808974817   0.1742924716
H   -6.6673218798  -0.0959940119   1.5497026522
H   -5.9408936112  -1.2471433745   0.4112573874
H   -5.1636092189  -0.9344097601   1.9785911420
H    0.2716350913   3.0602108976  -2.5572227770
H    0.6741928567   1.6492808338  -1.5710546268
H   -0.2317022237   1.4455734004  -3.0902859608
*