! 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   -1.5517347837   1.6087107586   1.1907401250
O   -1.0227841868   1.1715793959   2.4626288837
O   -2.1372310281   2.9222968097   1.0659490429
O   -1.4920508893   1.9726132956  -1.7167859520
O    3.7200644816   0.0093838754   1.1973540543
O    4.7149411503  -0.2377947111  -3.3286466285
N   -3.9477238715   0.6934164264   0.1528136550
N   -0.2875986163   1.4526169885   0.1347166076
N   -4.6244253411  -0.4123710259  -0.0946538923
N   -1.6432577214  -3.0546709161   1.4890350703
N   -0.2113335452  -1.4225674394   1.1480831240
N   -0.4103024636  -3.4062756061   1.7308092224
N    0.6453661766   1.3006361709  -1.9857503045
N    0.4561750602  -2.4565917461   1.5386835994
N    2.1715124130   0.6526163985  -0.3552292861
N    2.6785858851   0.5414677508  -2.6558261989
C   -2.7202031976   0.4150323318   0.6430246138
C   -2.6069358103  -0.9649731112   0.7099050215
C   -3.8404571579  -1.4195384146   0.2313272841
C   -1.4985457174  -1.7959541513   1.1226668102
C   -4.5849626012   1.9691941921  -0.1162214787
C   -0.4497220145   1.6062676894  -1.2172698172
C    1.8861796174   0.8102401686  -1.6351948469
C   -0.0415801385  -4.7241342723   2.1923785036
C    3.3769405917   0.1729906331  -0.0658590452
C    3.8745693681   0.0573024083  -2.3538725710
C    4.2970711352  -0.1574116128  -1.0472256760
C    2.8102251859   0.4031904924   2.2225885290
C    4.3064543413  -0.0250435373  -4.6769081699
H   -4.1690241764  -2.4392703820   0.1060369264
H    0.5735389907   0.9981727081   0.4699421872
H   -5.5323993914   1.7470072628  -0.5955178002
H   -3.9782971974   2.5702500690  -0.7855862347
H   -4.7720624418   2.5144958430   0.8049131646
H    1.0398144166  -4.7677381232   2.2660988160
H   -0.3922296106  -5.4700768285   1.4844195493
H   -0.4837651532  -4.9071012265   3.1683469943
H    5.2763247363  -0.5483334625  -0.8124595107
H    3.3292632079   0.2198054304   3.1597655746
H    1.8976200719  -0.1914338531   2.2022311870
H    2.5627261493   1.4633148244   2.1572801273
H    5.1468667327  -0.3390981108  -5.2904921378
H    4.0919748276   1.0255738466  -4.8735389058
H    3.4321710768  -0.6234829258  -4.9336835895
H    0.4957910952   1.4069385601  -2.9806261932
*