! 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   -2.0441471769   0.7449314690  -1.3368041164
O   -2.6946826779   1.9374500823  -1.8251904645
O   -1.9297318513  -0.4126496473  -2.1936473836
O   -1.0616615201   2.7365120284   0.5700052257
O    3.0689152126  -1.1307614819  -2.1566503965
O    5.5368215328   1.2216895032   0.9926857574
N   -3.8409402800   0.9038020776   0.7592743931
N   -0.4897703701   1.0927353807  -0.8853785740
N   -4.2640911762   0.2524043686   1.8262517173
N   -1.6186802895  -3.0690739421   1.3941142375
N   -0.4504342792  -1.8227649198   0.0111752754
N   -0.5163910849  -3.6464479079   1.0040396217
N    1.1069550141   2.1262049032   0.4471401741
N    0.1923995519  -2.9297708676   0.1832002959
N    2.0669888475   0.4759086297  -0.8788328202
N    3.3194243905   1.6829180432   0.7136517306
C   -2.8183597871   0.2524542509   0.1630477106
C   -2.5693956806  -0.8910190475   0.9067912330
C   -3.5160769754  -0.8259614732   1.9354561774
C   -1.5617603224  -1.9160442800   0.7551489257
C   -4.4965338700   2.1490402664   0.4051588100
C   -0.2091647437   2.0341371445   0.0694037631
C    2.2077212762   1.3871352058   0.0667614804
C   -0.1262189621  -4.9686238601   1.4349755926
C    3.1522679369  -0.2165360979  -1.2093682844
C    4.3926380921   0.9810045236   0.3791189145
C    4.3772939098  -0.0085357105  -0.5970167556
C    1.8284311874  -1.3139040807  -2.8366514053
C    5.5818266076   2.2354966214   1.9923965204
H   -3.6634799259  -1.5210369254   2.7471023659
H    0.2599657085   0.4434339794  -1.1632396105
H   -5.0585915479   2.0456787502  -0.5192358134
H   -3.7742173916   2.9530519280   0.3119171560
H   -5.1828351131   2.3780885887   1.2133911333
H   -0.8474174112  -5.6988479740   1.0766887564
H   -0.0824762694  -4.9978159395   2.5203095646
H    0.8529626237  -5.1864278356   1.0219263989
H    5.2596881239  -0.5712839379  -0.8646184869
H    1.5094014306  -0.4025562714  -3.3439084081
H    1.0439786012  -1.6552837623  -2.1617815539
H    2.0141640879  -2.0839529186  -3.5809377314
H    5.3455831356   3.2176177623   1.5821000566
H    6.6046576116   2.2389098012   2.3601702168
H    4.9047237512   2.0203292111   2.8192256137
H    1.2852639477   2.8151502424   1.1662896722
*