! 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    1.6822595792   1.7456028979  -0.8093204627
O    2.8234548986   0.6311378308  -0.5993310645
O    1.7442960235  -1.7139669059  -0.0762996922
O    1.9559001969   2.6983894221   0.2322559856
O    1.6321794272   2.1136410274  -2.1968526472
O   -1.5966353554   1.8938521578   3.4940695673
O   -5.3661641216  -0.4015601832   2.0571524832
O   -0.1270411448  -0.2071951727  -2.2451053739
N    0.2734019116   1.0224923236  -0.3627329706
N   -1.6798234117  -0.1982007728  -0.6107375399
N   -1.6081472930   0.8655878559   1.4541500473
N   -3.5225888954  -0.2977895979   0.7173949743
C    2.9921932864  -0.3931656102  -1.5247861626
C    2.4399991865  -1.6395995712  -1.2164533660
C    3.7388925836  -0.1844030135  -2.6634658786
C    2.6559133890  -2.6876779349  -2.1048274875
C    3.9481212795  -1.2390766198  -3.5432507038
C    3.4036571067  -2.4798094314  -3.2579057614
C    1.1362622631  -2.9475346153   0.2882512834
C   -0.4736743204   0.1819564979  -1.1564456295
C   -2.2904817695   0.1503963623   0.5750683335
C    0.5070645601  -2.7644765623   1.6460629893
C   -2.2306240514   1.1746037462   2.5885063104
C   -4.1301111338   0.0125063770   1.8543177179
C   -3.5258977404   0.7645595759   2.8555596715
C   -0.2687129958   2.3358472544   3.2236527189
C   -6.0109598322  -1.1678714120   1.0428975126
H    4.1644422294   0.7909984813  -2.8592891105
H    2.2461953614  -3.6701475184  -1.9146019390
H    4.5327538986  -1.0863282746  -4.4398417486
H    3.5588629966  -3.3080995420  -3.9367102466
H    1.8849590069  -3.7453070816   0.3253218165
H    0.3838210530  -3.2295777219  -0.4555408738
H   -0.0949348550   1.2249960529   0.5806106122
H   -2.2375024803  -0.7841122781  -1.2185967212
H    1.2570183445  -2.5534378196   2.4087423559
H   -0.2201558305  -1.9522957819   1.6473846077
H   -0.0137162521  -3.6784453654   1.9308919549
H   -4.0315648025   1.0145258894   3.7767842900
H   -0.2321883471   2.9974978446   2.3573675304
H    0.0393674069   2.8949587673   4.1030709355
H    0.4157035172   1.4983111310   3.0831448274
H   -7.0076116448  -1.3765695063   1.4229622126
H   -6.0925928564  -0.6132376589   0.1081335816
H   -5.4934356801  -2.1093148925   0.8579132805
*