! 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   -1.6250489969   1.6831729510   0.1786735313
O   -3.9763724821  -1.4632105396   0.0712957939
O   -2.4002343908   1.9706897507   1.3609663992
O   -1.2927995227   2.7451187719  -0.7454575064
O   -0.9049736931  -0.7562673593   1.7123480465
O    5.8264429896  -0.0618197767   2.2880880712
O    3.5792441173   3.2632099051  -0.0445999372
N   -2.4243291966   0.4719644706  -0.5699104258
N   -0.1394210907   1.0575750763   0.5771763730
N    1.3166071031  -0.3462324689   1.7110445713
N    3.5683598889  -0.2097181994   1.9955678599
N    2.4356844224   1.4760548305   0.7989297027
C   -4.3022658451  -3.3759359612  -1.2267464252
C   -5.6817618016  -3.6008449421  -0.6594710072
C   -4.5398968140  -4.3320527891  -0.0732020756
C   -3.6220247545  -2.1013021761  -0.9152973207
C   -2.5188084624  -1.6156937172  -1.7811772235
C   -1.9323940198  -0.3405525424  -1.5885344083
C   -2.0105348136  -2.4259931782  -2.8008923798
C   -0.9032261889   0.0782985236  -2.4299164108
C   -0.9711356910  -2.0177952556  -3.6123787213
C   -0.4259779159  -0.7571199517  -3.4235055043
C    0.0177358341  -0.0544989843   1.3629064988
C    2.4863428921   0.3458628715   1.4841147512
C    4.7066082051   0.4420222752   1.8045173534
C    3.5827509675   2.1242321545   0.6216582106
C    4.7851659939   1.6465996440   1.1141031520
C    5.7779583276  -1.2997864139   2.9918291236
C    2.3458897024   3.7634056727  -0.5540908046
H   -4.1119748847  -3.8368529074  -2.1834336249
H   -6.1234537119  -2.7942320402  -0.0892913117
H   -6.3705743944  -4.1409524912  -1.2954013551
H   -4.4199534602  -5.3842336834  -0.2943931626
H   -4.1781438377  -4.0276848462   0.9006326016
H   -2.4206272175  -3.4113621097  -2.9631835239
H   -0.4724855777   1.0637654227  -2.3346541727
H   -3.1134468133  -0.0088945138   0.0256181574
H   -0.5966727075  -2.6728301218  -4.3865715824
H    0.3779726533  -0.4098240386  -4.0589138383
H    1.4208230695  -1.1924948311   2.2555591113
H    5.7180673285   2.1719503115   0.9702456433
H    6.8032010454  -1.5096683226   3.2855467654
H    5.4132184575  -2.1097410460   2.3597297709
H    5.1559853287  -1.2335545163   3.8847236422
H    1.6249433656   3.9526746483   0.2422633177
H    1.9140478438   3.0911553332  -1.2968214934
H    2.5881972256   4.7064027014  -1.0368935091
H    0.7031196544   1.6125606537   0.3682248612
*