! 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   -2.0890862516  -0.4790502493   0.0553352999
O   -0.4546260082  -0.7056338670   0.0081153770
O   -2.4938004935   0.1094964430  -1.1939175058
O   -2.4075748159   0.1369564031   1.3169419641
N    2.0852839648   2.4227482559   0.1573775687
N   -0.1007982822   1.5473090662  -0.0447191801
N   -2.5613562110  -2.0306989977   0.0866219739
N    0.2768896988   3.8041903373  -0.1145714681
C    2.2663170625  -1.3550976588   0.2969303839
C    2.4681804714  -1.9831831175  -1.0847649321
C    1.7537757112   0.0526294587   0.2211884836
C    2.9633308867  -3.4250502561  -1.0371196591
C    2.5677506430   1.1903887527   0.2567941335
C    0.4061289372   0.3486711018   0.0607683514
C    1.9562689085  -4.4052298447  -0.4521359389
C    0.7658699130   2.5600588184   0.0076464851
C    4.0493028875   1.0674567161   0.4241431404
C   -1.1328708044   4.1145841699  -0.1996130235
C   -2.3277741599  -2.7886261423   1.3102425143
C   -2.4273602832  -2.8101003911  -1.1383083756
C   -1.8675450071   4.0315302315   1.1286024359
H    1.5774677717  -1.9630626447   0.8868901931
H    3.2140300804  -1.3764118003   0.8399297340
H    3.1833734502  -1.3751871236  -1.6468127831
H    1.5289406825  -1.9409329389  -1.6453416455
H    3.2160733270  -3.7407706547  -2.0528661058
H    3.8963799631  -3.4716360126  -0.4665119850
H    1.7299193763  -4.1946458458   0.5942454545
H    1.0134250866  -4.3791170768  -1.0038275897
H    2.3305245609  -5.4291206007  -0.4977927685
H    4.3029149857   0.6301610762   1.3917809372
H    4.5200309113   2.0461477145   0.3624647050
H    4.4890353236   0.4258992932  -0.3409529402
H    0.9315379471   4.5566026110   0.0196821407
H   -1.2092367858   5.1227640814  -0.6062480680
H   -1.6024551534   3.4468843932  -0.9229741605
H   -2.5120666289  -2.1818606832   2.1917631224
H   -1.3144920738  -3.1947862260   1.3598761638
H   -3.0327683669  -3.6176269287   1.3288261958
H   -2.6938285028  -2.2228197668  -2.0118382755
H   -1.4178493172  -3.2086320153  -1.2681557296
H   -3.1224432842  -3.6455216099  -1.0786873201
H   -2.9148672616   4.3076140162   0.9955187111
H   -1.4346848110   4.7094643385   1.8656698476
H   -1.8420743580   3.0189355536   1.5307781532
*