! 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    1.5219473661   0.9635193059   1.9515201029
O    1.7641434293   2.3770174906   2.1108833881
O    1.3014171588   0.1268607823   3.1094478079
O    4.1645765898   1.1336431293  -1.2463053958
O    0.8112879270   1.8564614815  -0.7927166614
O   -5.7356355312   0.0865925874  -1.1232358193
O   -3.4252953023  -1.1868360535   2.6955884159
N    2.7744814681   0.3975915245   1.0615864473
N    2.8033724113   0.5614704984  -2.9467068411
N    0.1562579926   0.6894040428   1.0424612923
N   -1.3041945018   1.0668174236  -0.7184838788
N   -3.5135347560   0.5689609341  -0.9284260927
N   -2.3464371137  -0.0822343600   1.0133894575
C    2.7329507833  -0.8393649340   0.3868441583
C    2.9854840477  -0.8884250626  -0.9915846707
C    3.3451098765   0.3567033310  -1.7382609447
C    2.4678482375  -2.0128533434   1.0842907746
C    3.0262168412  -2.1269716884  -1.6254735658
C    2.4759876769  -3.2312513964   0.4251035576
C    2.7707507567  -3.2956343147  -0.9281099368
C    3.2387298821   1.7175084449  -3.7043904921
C    1.5751604276  -0.0463024016  -3.4170809453
C   -0.0481316204   1.2527866648  -0.1873077984
C   -2.4321469207   0.4877331943  -0.1766396678
C   -4.6168882257   0.0337602077  -0.4251206658
C   -3.4603924087  -0.6132637166   1.5078330041
C   -4.6608829146  -0.5858462710   0.8189737375
C   -5.7234532841   0.7198300080  -2.3995702936
C   -2.1960012217  -1.2118146763   3.4166058030
H    3.2783305796   1.1329545298   0.5694615622
H    2.2868520353  -1.9850242706   2.1492140891
H    3.2668585111  -2.1795587610  -2.6797282761
H    2.2759948696  -4.1364722560   0.9827808570
H    2.8078630489  -4.2487904614  -1.4378198101
H   -0.6396480002   0.2047252287   1.4811606933
H    4.3124248898   1.8631853466  -3.6188718429
H    2.7342231374   2.6282855006  -3.3723957095
H    3.0031215726   1.5577287547  -4.7552453522
H    1.1372816292  -0.7065248466  -2.6759930837
H    0.8440513839   0.7342560062  -3.6344512865
H    1.7425363391  -0.6169069465  -4.3318314663
H   -5.5671447507  -1.0153932752   1.2203439603
H   -6.7427639087   0.6499842777  -2.7703691114
H   -5.0536357739   0.2136247759  -3.0948607026
H   -5.4395372683   1.7698338660  -2.3276722724
H   -1.8435730223  -0.2062056441   3.6494420125
H   -1.4233609164  -1.7633879161   2.8794468378
H   -2.4120301936  -1.7298270058   4.3471942208
H   -1.4377917592   1.4850665003  -1.6297036888
*