! 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   -2.6556298818   0.1770430941  -1.2204637973
O   -0.7272353924   0.6128582826   1.9868270864
N   -1.8689207240  -0.2829529382   0.2081539295
C    1.4683870692  -1.8559461808   0.5120126250
C    0.5582792343  -1.7948969901  -0.7095599879
C    2.8183184638  -1.1722346532   0.3127482536
C   -0.8152497817  -2.4204462709  -0.4966356861
C    2.7308690622   0.3389064192   0.1234092904
C   -1.6938331776  -1.6912625438   0.5150695307
C    4.0971122426   1.0119287428   0.0772155683
C    4.0111803529   2.5160206311  -0.1325728126
C   -1.3352393506   0.7561833501   0.9330881463
C   -1.6278927013   2.0023224616   0.2390726546
C   -2.3140082754   1.8258129587  -0.8996279870
H    1.6340273590  -2.9063108822   0.7728403399
H    0.9753634798  -1.4029687883   1.3763585443
H    1.0473668935  -2.3105074496  -1.5417711259
H    0.4333869250  -0.7596361653  -1.0405834120
H    3.3366200638  -1.6189319693  -0.5433104376
H    3.4462500311  -1.3809554757   1.1850781023
H   -0.7115548613  -3.4523414032  -0.1485605892
H   -1.3394376515  -2.4831999708  -1.4551360860
H    2.1366191129   0.7712418221   0.9365246373
H    2.1907276430   0.5741818760  -0.7992805558
H   -1.2641886207  -1.7337351398   1.5143677087
H   -2.6734994872  -2.1698505515   0.5756755398
H    4.6364733271   0.8039997291   1.0068608496
H    4.6948335251   0.5657968147  -0.7242023561
H    3.5197792985   2.7597438615  -1.0769863547
H    3.4419104072   2.9973777897   0.6655414729
H    5.0004024872   2.9766285017  -0.1515456265
H   -1.3125763703   2.9603869299   0.6241084925
H   -2.6556237836   2.5820998348  -1.5915462143
*