! 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    1.7730809622   0.7921070732   1.8409533198
O    1.8770622258   2.1723234647   1.4287014241
O    2.0367894781   0.3844808685   3.1979719001
O    0.0985572228  -1.2797421321  -1.3468056775
O    0.3568473657  -1.7837548095   2.0538344944
O   -5.6658407047  -0.3677234872  -0.7217785642
O   -2.6200599555   3.1273147699  -0.4603184000
N    2.7661698777  -0.0992887114   0.8881554795
N    1.7216104722  -2.7670359622  -0.8121485712
N    0.2063478269   0.3965474070   1.4468059646
N   -1.6106840052  -1.0321271649   1.2398529816
N   -3.6359254818  -0.7022423299   0.2634929004
N   -2.0909303453   1.0744794265   0.3861608102
C    2.9459014857   0.2180952476  -0.4844441734
C    2.3040777638  -0.5016536562  -1.4909935344
C    1.2808952806  -1.5599101732  -1.1974306920
C    3.8069220321   1.2586776409  -0.8138412369
C    2.5319115031  -0.1632212769  -2.8207954735
C    4.0257003055   1.5888884316  -2.1407104852
C    3.3910847629   0.8735340859  -3.1465306468
C    0.7878348720  -3.8253188268  -0.4918639588
C    3.1142664586  -3.1416633809  -0.7085723706
C   -0.2967186140  -0.8647759247   1.6063175686
C   -2.4745435200  -0.1729323353   0.6011975485
C   -4.4897842104   0.1036882813  -0.3500586365
C   -2.9583051039   1.8725053066  -0.2267700029
C   -4.2090558566   1.4363965570  -0.6303293634
C   -5.9705570077  -1.7356461482  -0.4651042090
C   -1.3333996456   3.5828338415  -0.0503466618
H    2.8603313454  -1.0641196025   1.1859910651
H    4.3152204260   1.7984950153  -0.0266469959
H    2.0349174075  -0.7173770492  -3.6070495041
H    4.6991565255   2.3984697324  -2.3882547799
H    3.5636729131   1.1225105737  -4.1851679751
H   -0.3941538884   1.0987324595   0.9943863970
H    0.8863195025  -4.6449576018  -1.2070999008
H   -0.2338324197  -3.4617296466  -0.5218587794
H    0.9908104565  -4.2157246244   0.5060008908
H    3.7746717428  -2.3686376253  -1.0908061609
H    3.3883593790  -3.3558889400   0.3271103322
H    3.2987804738  -4.0452619999  -1.2922148890
H   -4.9139768798   2.0850304822  -1.1295308305
H   -5.9721661206  -1.9566306983   0.6024738283
H   -5.2737195464  -2.4060247011  -0.9686904793
H   -6.9693295303  -1.8927951299  -0.8640401095
H   -0.5329611695   3.0483042573  -0.5641656687
H   -1.2009882537   3.5037555099   1.0293670782
H   -1.2889473197   4.6314607290  -0.3325671098
H   -1.9544581690  -1.9764634561   1.3526277718
*