! 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   -1.9936767455   1.1494863160  -1.4829769416
O   -3.4984057032  -0.9258923727   1.2690140477
N   -2.3145123332  -0.2315929326  -0.5573983913
C    1.9664626054  -1.2377579661   0.4690447345
C    0.7081574382  -0.8605810561  -0.3035271567
C    3.1401164689  -0.3094879708   0.1806354978
C   -0.4528548223  -1.8106775108  -0.0437197761
C    4.3982151724  -0.6767545233   0.9587223566
C   -1.7002974525  -1.5133110553  -0.8634299459
C    5.6187461262   0.1741424199   0.6176008355
C    5.4609630952   1.6515583594   0.9492503689
C   -3.1705596895  -0.0336569270   0.4959700291
C   -3.5840816426   1.3614622996   0.5031916337
C   -3.0326834430   2.0795539270  -0.4871898479
H    2.2492175415  -2.2676708953   0.2253003641
H    1.7489850932  -1.2287811256   1.5427108830
H    0.9334616826  -0.8472363589  -1.3760371216
H    0.4232875972   0.1619453834  -0.0374431684
H    2.8436911320   0.7189566466   0.4097150602
H    3.3607324227  -0.3294242857  -0.8928694143
H   -0.7102816343  -1.8133491342   1.0188696013
H   -0.1489775696  -2.8329300426  -0.2878834922
H    4.6386388815  -1.7276447299   0.7678996439
H    4.1951742913  -0.6050591895   2.0330774586
H   -2.4550733404  -2.2818709446  -0.6943750993
H   -1.4707681784  -1.5360048815  -1.9304564194
H    6.4841801724  -0.2201444268   1.1572557930
H    5.8521981592   0.0623711815  -0.4460448857
H    6.3825647637   2.2009435218   0.7498206140
H    4.6734009503   2.1246213643   0.3608802989
H    5.2154472488   1.7975055492   2.0037157223
H   -4.2683248422   1.7554163616   1.2396752889
H   -3.1727117451   3.1289041125  -0.7014403132
*