! 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   -3.0489550225   0.7318566272   1.0485478191
O   -2.8096819516   0.0043073069  -2.6379355905
N   -2.3163092694   0.5486344188  -0.4673451138
C    2.1616590585  -1.4980887905   0.4778839514
C    1.3854742655  -0.3566892748  -0.1692166287
C    3.6645356978  -1.4618948248   0.2163720607
C   -0.1181763045  -0.4879280023   0.0330445538
C    4.3840146092  -0.2731394870   0.8433267452
C   -0.8759576581   0.6686376595  -0.6016533356
C    5.8946930409  -0.3186214589   0.6513709501
C    6.6087792187   0.8681614137   1.2794808747
C   -3.1707215281   0.1976437315  -1.4835354895
C   -4.5202468052   0.1142790618  -0.9440593067
C   -4.5798450487   0.3671726914   0.3722171664
H    1.7618095732  -2.4486401362   0.1104724702
H    1.9817814911  -1.4933620079   1.5588023166
H    1.6080749621  -0.3306928331  -1.2417672883
H    1.7203162449   0.6036244165   0.2350630071
H    3.8443882949  -1.4692636017  -0.8646823910
H    4.1088417323  -2.3860355289   0.6003996085
H   -0.3376771907  -0.5326779354   1.1049605179
H   -0.4728599598  -1.4282820038  -0.3987112550
H    4.1567018253  -0.2393805982   1.9153509735
H    4.0012372730   0.6631951913   0.4243620522
H   -0.6701451180   0.7176398801  -1.6710048517
H   -0.5576485465   1.6226833642  -0.1744815380
H    6.2868182852  -1.2472873525   1.0782011348
H    6.1243169841  -0.3577060236  -0.4183412763
H    7.6884295837   0.8128773872   1.1300925353
H    6.2674808000   1.8120555169   0.8490064438
H    6.4300872762   0.9162194884   2.3558516126
H   -5.3713985181  -0.1339677190  -1.5597059957
H   -5.4533482871   0.3672383655   1.0078627747
*