! 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   -1.6662661070   0.8549030403   1.0452064763
O   -2.8207176865  -0.3359576207  -2.3376727757
N   -2.0010010908  -0.2487914118  -0.1982704734
C    2.1832402244  -1.6115987478  -0.8934650622
C    0.6915860625  -1.3043088619  -1.0149227440
C    2.8708289612  -1.0742470724   0.3618367711
C   -0.1418330979  -1.8621878583   0.1303252132
C    2.7614065942   0.4368853242   0.5344258927
C   -1.6392301862  -1.6464089921  -0.0430500721
C    3.5203415592   0.9830109390   1.7422744916
C    5.0342547513   0.8620511781   1.6371238431
C   -2.5318213141   0.3063116950  -1.3360204253
C   -2.6810385174   1.7399765159  -1.1242620697
C   -2.2573281502   2.1437492704   0.0823374660
H    2.6921601749  -1.2067456524  -1.7737158154
H    2.3269464994  -2.6959705320  -0.9348512631
H    0.3257244936  -1.7232023438  -1.9574561905
H    0.5442051552  -0.2233986956  -1.0931492184
H    3.9239388161  -1.3655977734   0.3133985095
H    2.4701295493  -1.5680862021   1.2534029853
H    0.1811344285  -1.4378149331   1.0856673784
H    0.0179750709  -2.9409975335   0.2150747224
H    1.7082334076   0.7167364122   0.6355103530
H    3.1193293510   0.9355116710  -0.3736286877
H   -2.1854904701  -2.0665531744   0.8044180366
H   -1.9980195164  -2.1535900018  -0.9381717392
H    3.2602514683   2.0373476652   1.8719233678
H    3.1741375768   0.4743986696   2.6477946999
H    5.4094271622   1.3683665347   0.7451855545
H    5.5251721751   1.3149472089   2.5000628454
H    5.3648083973  -0.1762625531   1.5893000487
H   -3.0893249997   2.3927853912  -1.8803116737
H   -2.2580344819   3.1472973984   0.4814487676
*