! 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   -1.6362200526  -1.4239020748  -0.1496192063
O   -0.1954050612  -1.0404165606   0.5566525681
O   -1.6681822827  -2.8430332192   0.0961907922
O   -1.6568129305  -0.9060558843  -1.4919679043
N    1.9037508199   2.3522784298  -0.0339021402
N   -0.1373128741   1.1616004355  -0.0772829828
N   -2.8041974721  -0.7334047259   0.7350584267
N    0.0045118944   3.3432486532  -0.8102712507
C    2.6189409685  -1.2288886234   0.9143169320
C    3.3224937595  -1.8889667463  -0.2797638941
C    1.8852301142   0.0303318772   0.5472526830
C    2.3881228860  -2.4501803335  -1.3473430606
C    2.5319154199   1.2641704164   0.3842188975
C    0.5168668165   0.0964321673   0.3120429085
C    1.6537511488  -3.7112324111  -0.9162176307
C    0.5970011251   2.2547820650  -0.2938553945
C    3.9905242515   1.4173166986   0.6777081835
C   -1.3821430481   3.4512004700  -1.1939968167
C   -2.8998689058  -1.1223583826   2.1373419395
C   -3.2587796648   0.6178464136   0.4411446254
C   -2.2465353307   4.1371812231  -0.1492190507
H    1.9421492960  -1.9430833603   1.3854412086
H    3.3693293102  -0.9994860747   1.6748069456
H    3.9606076410  -2.6944048027   0.0976005046
H    3.9992596800  -1.1647125922  -0.7412534044
H    1.6708373848  -1.6839856105  -1.6572589274
H    2.9770606976  -2.6745357372  -2.2408634367
H    0.9610316303  -4.0488172626  -1.6884245152
H    2.3572076180  -4.5252472718  -0.7287323175
H    1.0728997987  -3.5643019792  -0.0061764390
H    4.2394819215   1.0573801214   1.6769755763
H    4.2816611548   2.4628807209   0.6056465004
H    4.6017638293   0.8489801781  -0.0252732345
H    0.5940403399   4.1524871425  -0.9175544981
H   -1.4272330952   4.0101203572  -2.1304026471
H   -1.7594233071   2.4530540157  -1.4088364058
H   -3.9262950247  -0.9586933916   2.4605352056
H   -2.2367391623  -0.5318802331   2.7735538323
H   -2.6783923499  -2.1771589251   2.2730030919
H   -3.2551473176   0.8072069281  -0.6270755645
H   -4.2877561674   0.6948869657   0.7897478097
H   -2.6565851187   1.3722827087   0.9456470722
H   -3.2848244996   4.1782065442  -0.4821648181
H   -1.9142803567   5.1615191937   0.0267608993
H   -2.2192712772   3.6095094434   0.8045768776
*