! 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   -3.3565929835  -0.7896379372  -0.0342940321
O   -0.9359902847   1.9940675308  -0.8006040283
N   -1.9187022769  -0.0657667118  -0.5685969747
C    1.4053669146  -0.0774710303   1.0547946927
C    0.2704733021  -1.0714367504   1.2936614083
C    2.6596115757  -0.6857851202   0.4383788319
C   -0.2469883640  -1.7976355140   0.0562447345
C    3.8036704486   0.3146107345   0.3242910292
C   -0.8224528723  -0.8986348876  -1.0307093105
C    5.0638068943  -0.2752408917  -0.2965575548
C    6.2024001167   0.7287494965  -0.3950573268
C   -1.8868107865   1.3018056870  -0.4581041826
C   -3.1505018262   1.7502704191   0.1103031388
C   -3.9995945457   0.7454913031   0.3718206030
H    1.6673971553   0.3709267116   2.0186181575
H    1.0577650870   0.7508181159   0.4310392704
H   -0.5592400674  -0.5515246509   1.7825875701
H    0.6061171893  -1.8275105199   2.0099864232
H    2.4361834820  -1.0818805936  -0.5577619781
H    2.9831731939  -1.5427393460   1.0401487807
H   -1.0033572506  -2.5268070993   0.3628874353
H    0.5491492143  -2.3868567092  -0.4054873156
H    4.0415153968   0.7094813723   1.3182931228
H    3.4749911389   1.1733981598  -0.2714262309
H   -1.1678612032  -1.5063962153  -1.8699085698
H   -0.0681343112  -0.2201580220  -1.4267126333
H    5.3892421668  -1.1380051533   0.2932251387
H    4.8305455544  -0.6605801109  -1.2941288589
H    6.4849401687   1.1077951311   0.5892221978
H    7.0926784859   0.2826211690  -0.8412582725
H    5.9240933592   1.5876366836  -1.0090559224
H   -3.3602399315   2.7932506046   0.2916636749
H   -4.9941925435   0.8114497244   0.7877481771
*