! 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    0.0439770156  -2.7552476464  -0.0601508590
O   -0.5361452829  -3.2843705988  -1.2931919047
O   -1.2667220002  -1.8375313429   0.5013562588
O   -3.2623067813   1.2501293856   0.6768261913
O    2.7840803548  -2.0791653465   0.7402626848
O   -0.4018292223   2.0131947769  -2.8120592550
O    3.6704283420   4.0767544072  -1.9817661569
N   -4.1335741970  -0.8328241016   0.7703164062
N    0.9868849715  -1.4415920848  -0.4963072312
N   -0.0669890968  -1.4450216734   2.4060650758
N    2.8412791349  -0.0656605037  -0.2790209965
N    1.1857531912   0.9578299089  -1.5537933520
N    3.2561472223   2.0016379159  -1.1275844886
C   -1.1295912109  -1.1910470994   1.6820149244
C   -2.1261926914  -0.2816105594   2.0344900101
C   -3.2332489682   0.1007507507   1.1022675630
C   -1.9523463489   0.3900481289   3.2332392298
C   -0.8474328476   0.1125650239   4.0269442323
C    0.0714464834  -0.8100798164   3.5662629807
C   -4.2445778767  -2.1329996965   1.3930507359
C   -5.1572166818  -0.5267965166  -0.2063067147
C    2.2308195735  -1.2592082549   0.0407949970
C    2.3958979138   1.0057624734  -1.0219033669
C    0.7991055930   2.0125189266  -2.2643627751
C    2.8587339282   3.0454728410  -1.8403866664
C    1.6129197936   3.1160451528  -2.4537914496
C   -1.2804974822   0.9220383196  -2.5569475180
C    4.9437407200   4.0449429045  -1.3435748610
H   -2.6822656195   1.1238019714   3.5502753055
H    0.6102443885  -0.6891242421  -1.0925459574
H    0.9571624723  -1.0491441452   4.1415959722
H   -5.2672351787  -2.2816639395   1.7437265194
H   -4.0079304603  -2.9314446538   0.6882471213
H   -3.5927977104  -2.2255617721   2.2569873115
H   -6.0877056471  -0.2158384492   0.2740494035
H   -5.3613457662  -1.4163468113  -0.8013412537
H   -4.8333927987   0.2645755357  -0.8760383896
H    3.7743426611   0.0374538595   0.0979634822
H    1.2986100355   3.9741497618  -3.0296371346
H   -2.1885436230   1.1379318096  -3.1139412117
H   -1.5295353947   0.8482960712  -1.4970457303
H   -0.8715031967  -0.0248351829  -2.9123216896
H    5.4159598183   4.9933364887  -1.5863600664
H    5.5636753942   3.2299899490  -1.7176866036
H    4.8509018918   3.9577170221  -0.2609460618
H   -0.6984388440   0.6120037149   4.9732637714
*