! 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    2.2324307309  -1.5336970903  -0.6563336450
O    2.6231862369  -0.3664602449  -1.4285167210
O    2.9003488262  -2.7973335506  -0.8748771398
O    3.7374961719   1.3389841859   0.7682040872
O    2.5234207593   2.7891314219  -0.4096754723
O    0.1974806985  -3.5779987401   0.2084357919
O   -5.1182347541   0.5226354634   0.4732656107
O   -1.4454556504   2.1051410305  -1.8765183127
N    0.5984836695  -1.6708269780  -0.9734644592
N   -1.5385044973  -2.2060414830  -0.2386444391
N   -3.3364206462  -0.8529663336   0.0958341756
N   -1.4753316930  -0.0482237916  -1.1084141992
C    2.2984857645  -1.1385513927   1.1032645374
C    1.3065384974  -0.0678429326   1.4472057815
C    1.4076943867   1.2715532959   1.0385147363
C    0.1533621548  -0.4715617616   2.1156496956
C    0.3421149431   2.1401848065   1.2640737081
C   -0.8885458934   0.4083330453   2.3651815590
C   -0.8007045257   1.7177376733   1.9229429438
C    2.5977069348   1.8701699378   0.3682423646
C   -0.2092876148  -2.5580302023  -0.3026227241
C   -2.1359539165  -0.9760744028  -0.4377039179
C   -3.9181589750   0.3300341182  -0.0428797901
C   -2.0652462834   1.1376100876  -1.2297406065
C   -3.3196639434   1.3962232956  -0.7029372305
C    4.9347151356   1.8008123428   0.1423639482
C   -5.7468844586  -0.5469633843   1.1732385048
C   -0.1927483387   1.8348900767  -2.5000976745
H    3.3395607151  -0.8861999477   1.3016376563
H    2.0785540544  -2.0648196997   1.6346926786
H    0.0679874803  -1.4987918880   2.4486895788
H    0.1336684159  -0.8126035576  -1.3086957976
H    0.4148083146   3.1673957525   0.9331527734
H   -1.7665248966   0.0638577589   2.8953000786
H   -1.6116986961   2.4121585723   2.0956389923
H   -2.1154550101  -2.8757758266   0.2539036886
H   -3.7999106257   2.3587295275  -0.8033736878
H    4.8929405819   1.6797540770  -0.9397685039
H    5.1297566222   2.8457354740   0.3841975583
H    5.7359366501   1.1851076087   0.5416233127
H   -5.9160489849  -1.4092629294   0.5279663971
H   -5.1662391600  -0.8583479341   2.0420911116
H   -6.7049306998  -0.1559815855   1.5059904236
H    0.1087246750   2.7670791963  -2.9712718338
H    0.5696647627   1.5472992041  -1.7782767685
H   -0.2854500387   1.0626121789  -3.2652153061
*