! 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   -1.9780171899  -0.8641891192   1.0478576580
O   -0.9199706326   1.7596393716   0.4132928193
O   -1.5070231245  -0.3503323152   2.3179059739
O   -2.8173286390  -2.0450161396   1.0357930415
O   -2.2923749753   3.5134003461   2.3414392923
O   -1.6174511431  -1.8126599040  -1.7177828816
O    5.1226604099  -2.0256779713  -2.3608092220
O    3.5266521756  -0.8287923198   1.6609211959
N   -0.5748748637  -1.1811783717   0.1950218851
N    0.6352332990  -1.7895972673  -1.7007545264
N    2.0810898179  -1.2719097117   0.0405368200
N    2.8692944943  -1.9163879685  -2.0820940337
N    4.3956970227  -1.4345074135  -0.3522545148
C   -2.7838685593   0.3916783729   0.1136483148
C   -2.1691923704   1.6387794363  -0.0483229063
C   -4.0410820727   0.1276677737  -0.4152441040
C   -2.8566421360   2.6246445003  -0.7526331386
C   -0.4180470654   3.0163340258   0.8549460808
C   -4.7159463675   1.1195181385  -1.1008404669
C   -4.1157928294   2.3618728305  -1.2634048587
C   -0.9018109734   3.3402118622   2.2526168242
C   -0.5974547236  -1.6099024520  -1.0987241183
C    1.9013022507  -1.6476076572  -1.2122337518
C   -2.7403791125   4.7888795224   1.9566918355
C    4.0870623731  -1.7892799700  -1.5949011222
C    3.3566456412  -1.1886561813   0.4141882012
C    4.9038178433  -2.4097570037  -3.7183284782
C    4.8566560022  -0.7302978908   2.1714045558
H   -4.4925420154  -0.8460227081  -0.2892048049
H   -2.4135270054   3.5952839835  -0.9241581296
H    0.3276096246  -0.9975067384   0.6469117627
H   -0.6371866069   3.8136127379   0.1400192936
H    0.6659143167   2.9044240701   0.8772013804
H   -5.6962163758   0.9231102436  -1.5116809064
H   -4.6312860381   3.1418939269  -1.8082206630
H   -0.6390768454   2.5155988687   2.9185176718
H   -0.3573925299   4.2284075750   2.6021281535
H    0.5796105322  -2.0920830584  -2.6649487146
H   -2.3572466683   5.5727186795   2.6210987699
H   -2.4638068440   5.0588021507   0.9314999955
H   -3.8284503029   4.7911166705   2.0164757949
H    4.3450350895  -3.3425674507  -3.7849218694
H    5.8933321953  -2.5513191500  -4.1439220815
H    4.3798367032  -1.6325137845  -4.2736964330
H    5.3747392282  -1.6872932966   2.1203902645
H    4.7479716585  -0.4340026047   3.2108862442
H    5.4349466470   0.0235407775   1.6383062667
*