! 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   -2.5088095182   0.7741923212  -1.0900098461
O    4.5926793741  -0.4495693909  -0.6537726109
O   -2.8938780334   0.4298583667  -2.4396831565
O   -3.0743530593   1.9424634600  -0.4438124007
O    1.2140030415   2.5742895265  -0.1737723247
O   -0.2631164447  -1.0263334178  -1.7523346925
O   -3.1185903488   1.1509393934   2.9132050824
O   -1.1451944807   1.1635351442   1.8649322972
N    3.1591867388   1.3076248834  -0.2874060245
N    1.3437214036   0.3840794265  -0.9861371732
N   -0.8614489705   1.0513619759  -1.0530605801
N    2.3292002338  -0.5609181495  -1.1507618419
C   -2.7844108819  -0.6364649600  -0.0516027910
C    3.3833001159   0.0315894919  -0.7202169325
C   -2.7420006491  -0.5192271067   1.3386174909
C    1.8281017783   1.5609163645  -0.4440454162
C    0.0351134313   0.0511344276  -1.3075830340
C    4.7724243872  -1.8252006778  -1.0464044782
C   -3.1669866441  -1.8204356979  -0.6605437922
C    6.2259695567  -2.1803790770  -0.8462782647
C    4.1356965063   2.2238986174   0.2572802113
C   -3.0927354250  -1.6201949508   2.1073104199
C   -3.4963565741  -2.9155609423   0.1234373058
C   -3.4592853363  -2.8144879310   1.5029190147
C   -2.2425087325   0.7014075070   2.0408487453
C    6.4747033114  -3.6370725211  -1.2082585582
C   -2.7274375302   2.2724790396   3.7128092943
H   -0.5531023410   1.9042918336  -0.5823214715
H    4.4759378587  -1.9414271085  -2.0914389875
H    4.1230609009  -2.4567433953  -0.4352029525
H   -3.2179142321  -1.8978754176  -1.7363992300
H    6.8516766037  -1.5317323721  -1.4635963612
H    6.5061033595  -2.0052861881   0.1950736791
H    3.6365487732   3.1591483167   0.4927920474
H    4.5721259696   1.8218369026   1.1688174780
H    4.9207474619   2.4213140182  -0.4688127901
H   -3.0653631329  -1.5557856616   3.1865150674
H   -3.7878216877  -3.8422921532  -0.3507087594
H   -3.7198236607  -3.6652725408   2.1174958376
H    6.2173655368  -3.8438009252  -2.2482433169
H    7.5249222879  -3.8940904420  -1.0738747873
H    5.8895998801  -4.3116547144  -0.5812425375
H   -2.4974798930   3.1388151999   3.0927990805
H   -1.8670258848   2.0320901864   4.3374970106
H   -3.5814675344   2.4974102639   4.3446829868
*