! 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   -1.4807771248   1.1469326928  -1.4420781775
O   -3.4545242778  -0.6865994657   1.1839302256
N   -2.0917314386  -0.1751329214  -0.5778621687
C    1.8740252889  -1.9992053578   0.5578039619
C    0.7459490700  -1.3613258686  -0.2457499117
C    3.2428296359  -1.3633491761   0.3323374889
C   -0.5788796391  -2.0899622727  -0.0648253605
C    3.3370189492   0.1019291638   0.7411964790
C   -1.7185883000  -1.5402638178  -0.9102431071
C    4.7366558869   0.6794021439   0.5676144218
C    4.8290337286   2.1423892597   0.9741858420
C   -2.9343320293   0.1499602023   0.4552972557
C   -3.0788769423   1.5974206477   0.4983647818
C   -2.3634790116   2.2272767000  -0.4466167654
H    1.9347544222  -3.0615960848   0.3013482368
H    1.6250181761  -1.9606302480   1.6237697461
H    1.0178437724  -1.3538972025  -1.3078997541
H    0.6323843089  -0.3149381841   0.0494284974
H    3.5190179107  -1.4638486298  -0.7231259664
H    3.9894844483  -1.9348303395   0.8930125971
H   -0.8734005126  -2.0791045558   0.9882884547
H   -0.4587700080  -3.1425809823  -0.3384830659
H    3.0272975554   0.2077085034   1.7873421606
H    2.6336012236   0.7028466161   0.1560788965
H   -2.6093428358  -2.1573069260  -0.7883937485
H   -1.4614197896  -1.5761885560  -1.9705211860
H    5.4489734730   0.0911446304   1.1546525230
H    5.0447198983   0.5714200101  -0.4772813206
H    5.8374730226   2.5352890565   0.8350415762
H    4.1520491479   2.7630088462   0.3832041582
H    4.5662305747   2.2808189289   2.0250786167
H   -3.7058467562   2.0915070945   1.2254177593
H   -2.2948212240   3.2901831187  -0.6277456821
*