! 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   -1.9770377502   0.8126454549  -1.2791370737
O   -2.5925915350   2.0353392293  -1.7372346663
O   -1.8544765285  -0.3112501105  -2.1789980471
O   -1.0109911995   2.7031884333   0.7420633301
O    5.6156724156   1.2712500924   1.0346723637
O    3.1264859593  -1.0603608428  -2.1141757879
N   -3.8193330998   0.9298102385   0.7811041231
N   -0.4317607038   1.1149045402  -0.7713289624
N   -4.2979174297   0.2340188938   1.7952009217
N   -1.8406232574  -3.2110587696   1.0860181726
N   -0.4899634468  -1.8502081667   0.0106767847
N   -0.7376016036  -3.7931003620   0.7039753714
N    1.1575993219   2.0948151487   0.6074839228
N    0.0774915288  -3.0090236175   0.0629783938
N    3.3830222841   1.6889441360   0.8175203177
N    2.1202220546   0.4922492348  -0.7744660666
C   -2.8094044105   0.2717515545   0.1713857939
C   -2.6308309557  -0.9254296643   0.8469463391
C   -3.6005148843  -0.8822052191   1.8544040964
C   -1.6677045667  -1.9827498686   0.6372882682
C   -4.4147580547   2.2191121726   0.4837152731
C   -0.1569469952   2.0182002050   0.2206950034
C    2.2634583337   1.3857573094   0.1878999410
C   -0.4575803311  -5.1893150575   0.9446082908
C    4.4631332666   1.0190987370   0.4417979168
C    3.2125153626  -0.1671734318  -1.1471606654
C    4.4467753787   0.0538014158  -0.5584744913
C    5.6606280752   2.2621900200   2.0571334088
C    1.8720784562  -1.2613927043  -2.7627632235
H   -3.7982306860  -1.6177774814   2.6182914955
H    0.3174273034   0.4701176974  -1.0607479329
H   -4.9517737292   2.1926557968  -0.4605796179
H   -3.6591326087   2.9967969378   0.4582106993
H   -5.1158656157   2.4290069573   1.2840494305
H    0.5423969505  -5.4023058087   0.5814152045
H   -1.1796409479  -5.8046417357   0.4137153009
H   -0.5134034693  -5.3938500869   2.0103865252
H    5.3345925011  -0.4825121258  -0.8602163196
H    5.0110707919   2.0094830844   2.8953357526
H    5.3882780020   3.2470553084   1.6769850319
H    6.6922370032   2.2840885348   2.3987528596
H    1.1207214128  -1.6491090033  -2.0757298979
H    2.0583087909  -2.0014231473  -3.5366577401
H    1.5086086790  -0.3457878751  -3.2307790410
H    1.3355183988   2.7616288739   1.3472435953
*