! 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   -0.7161417745   1.0723843326  -1.0446445897
O   -3.8078476661  -0.5556416186   0.3505834563
N   -1.7999213634  -0.1764529142  -0.6747861864
C    1.5867017343  -1.7914053327  -0.3190416414
C    0.4474596208  -1.7693817723   0.6942836438
C    2.9140386073  -1.2638078291   0.2206865048
C   -0.8700290726  -2.3302083904   0.1683291193
C    2.9125464468   0.2256144871   0.5470690447
C   -1.4916947197  -1.5627554607  -0.9909575236
C    4.2768564104   0.7465761638   0.9818314372
C    4.2659995272   2.2328683321   1.3044931738
C   -2.9265929495   0.2198749454  -0.0024396753
C   -2.8715104392   1.6618072074   0.1877453305
C   -1.7575205163   2.2173880019  -0.3153495376
H    1.3219506831  -1.2133084903  -1.2113398415
H    1.7270784480  -2.8210378736  -0.6644316965
H    0.2877975291  -0.7560397164   1.0728354576
H    0.7430238352  -2.3633115650   1.5648452209
H    3.6940628653  -1.4595300581  -0.5223561785
H    3.1981060230  -1.8339352360   1.1122570321
H   -1.5950867990  -2.3800959854   0.9841639052
H   -0.7240145988  -3.3599720092  -0.1724045753
H    2.1822015053   0.4394979109   1.3337530388
H    2.5784416451   0.7862334076  -0.3331510033
H   -2.4242263232  -2.0407247106  -1.2927084509
H   -0.8454155112  -1.5743991072  -1.8697214235
H    4.6200694955   0.1858150396   1.8570583135
H    5.0083822160   0.5506811425   0.1912467502
H    5.2530872676   2.5864392003   1.6068527468
H    3.9572674571   2.8249805865   0.4403459408
H    3.5738940774   2.4578391321   2.1186642489
H   -3.6567366560   2.2088008326   0.6865094951
H   -1.4752095016   3.2601165407  -0.3048579991
*