! 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    1.8501476383  -1.2921547079   0.6705333151
O    2.1982164759  -2.4687319710   1.4404828613
O    2.2065236061   0.0280015334   1.1623687800
O    3.6117428098   2.4315271836  -0.4098449948
O    4.6553329762   0.4828329136  -0.6998033405
O   -0.1900421662  -3.3158090857  -0.2173657491
O   -5.9405702972  -0.0980674022   1.4272019080
O   -2.0111807353   2.3473516417   1.7764471030
N    0.1968234918  -1.1883780663   0.4854462611
N   -1.9605887346  -2.0206542773   0.3166527003
N   -3.9506834341  -1.0645885572   0.8662702845
N   -1.9599867386   0.1841928754   1.0500967498
C    2.4719052298  -1.5083616882  -0.9968376692
C    2.0500233983  -0.3927553545  -1.8994601174
C    2.5964168607   0.8959718707  -1.8362674579
C    1.0283778837  -0.6439809348  -2.8082901276
C    2.1160399396   1.8899599250  -2.6840487221
C    0.5694889976   0.3438558394  -3.6654882137
C    1.1165104222   1.6148322918  -3.6037445299
C    3.7255709048   1.2196547732  -0.9201330026
C   -0.6098413563  -2.2482711722   0.1749725292
C   -2.6435825501  -0.9114676054   0.7667938461
C   -4.6300505962  -0.0119686298   1.2984079509
C   -2.6530695846   1.2326856754   1.4816289121
C   -4.0284491818   1.1969165544   1.6313200379
C    4.6467425088   2.8716953561   0.4682315015
C   -6.5877877851  -1.3270246264   1.1103525736
C   -0.5946406811   2.3899751030   1.6238045789
H    2.0945282246  -2.4705337162  -1.3423479718
H    3.5522061493  -1.5989351174  -0.8841653174
H    0.5922493816  -1.6342372990  -2.8547077753
H   -0.2640486678  -0.3169523846   0.7826149905
H    2.5362670373   2.8859282801  -2.6463362798
H   -0.2136802632   0.1180182272  -4.3767958278
H    0.7689912225   2.3940688938  -4.2686189146
H   -2.5426808508  -2.8140055885   0.0818961049
H   -4.5941656016   2.0468933680   1.9833283137
H    4.7218992084   2.2300518393   1.3458474622
H    5.6123747325   2.9107312333  -0.0355713152
H    4.3653778861   3.8733862058   0.7807500660
H   -6.2337548941  -2.1441586718   1.7385187315
H   -7.6437986040  -1.1598278050   1.3045614343
H   -6.4544272442  -1.5956509016   0.0626929585
H   -0.2979787022   3.3943370914   1.9139420314
H   -0.0957561317   1.6749538258   2.2786943551
H   -0.2939449063   2.2205417323   0.5890576468
*