! 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   -2.2043897498   0.4816703117   1.1237829154
O   -1.5444103517   0.4359377329  -2.5837368185
N   -1.9535854024  -0.1829446424  -0.4142177045
C    1.9448985422  -2.0540793166   0.4293538090
C    0.7333777741  -1.5260975449  -0.3285376111
C    3.2783289186  -1.4941803131  -0.0616696285
C   -0.5674397411  -2.1682133916   0.1314578558
C    3.3937457151   0.0285961418  -0.0479551972
C   -1.8037394465  -1.6190936025  -0.5675586573
C    3.1780684195   0.6683986875   1.3184452400
C    3.4006268179   2.1733469910   1.3001766446
C   -1.7641865797   0.7370123835  -1.4174395152
C   -1.8755724983   2.0720847030  -0.8463112071
C   -2.0992345114   2.0646751733   0.4762190662
H    1.9759143239  -3.1453066639   0.3462100956
H    1.8204976021  -1.8434298625   1.4965172171
H    0.8639646184  -1.6928549948  -1.4032449313
H    0.6687232454  -0.4419552258  -0.1956647321
H    3.4581392589  -1.8493640453  -1.0814144035
H    4.0819722604  -1.9180185597   0.5491172857
H   -0.6730910809  -2.0570657916   1.2160083876
H   -0.5415213122  -3.2452462170  -0.0562607339
H    2.6906728398   0.4639945788  -0.7657461277
H    4.3894545748   0.3010394690  -0.4129615027
H   -2.7043069001  -2.1148836076  -0.1992337975
H   -1.7527268874  -1.8067991354  -1.6397223996
H    2.1636970641   0.4639819611   1.6737660923
H    3.8520786616   0.2070754109   2.0476295099
H    3.2394272341   2.6153813373   2.2847699735
H    4.4180135713   2.4226050226   0.9915000298
H    2.7178346382   2.6668294209   0.6051427845
H   -1.7763895066   2.9635928323  -1.4467185435
H   -2.2194530976   2.9141684312   1.1326740732
*