! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -1.5782698813  -1.3753708129   1.4719303574
S   -0.6176300531  -0.2463205646  -1.6405836194
O   -0.3380645318   0.6482081524  -2.7336886889
O   -1.1786144327  -1.5573676652  -1.8878423077
O    1.2115904814   1.5868713261  -0.2415572362
O    1.9784500218  -4.6089165411   0.3315906825
O    4.9982131858  -2.7678629078   3.3378079510
N   -2.0882560503   1.8522512921  -0.5287915244
N   -2.0167896491   2.6759567069  -1.5639384677
N   -2.6241775200   1.0592602924   1.4846737823
N    0.7637517316  -0.5709972377  -0.7789742861
N    2.4400681144  -0.0420085693   0.7338926130
N    2.1886665594  -2.3423262909   0.5089685774
N    3.7224869720  -1.4003261076   2.0308720640
C   -1.5962017229   0.5740072625  -0.4602806901
C   -2.5734081797   3.8436538937  -1.4076355251
C   -2.5538958441   4.7653807311  -2.5847259097
C   -2.7042511098   2.1031627304   0.6682345485
C   -3.9341891224   4.8962185771  -3.2367855220
C   -3.2238244506   4.2329022591  -0.2026731800
C   -3.2957430692   3.3652031488   0.8389737033
C   -1.9587097453   0.1401035075   0.8001654301
C   -4.4783973816   3.5810268812  -3.7708933096
C    1.4555285063   0.4069801582  -0.1138684944
C    2.7921358617  -1.3244271936   1.0989179587
C    2.5548719112  -3.5620100392   0.8907416130
C    4.0785324092  -2.6217755179   2.4030608341
C    3.5226508823  -3.7737538291   1.8574912921
C    0.9635319785  -4.3993585312  -0.6467983308
C    5.5643169664  -1.6049375563   3.9361181588
H   -2.2113822583   5.7508670069  -2.2599731200
H   -1.8330246635   4.3942017579  -3.3148537455
H   -3.8495146485   5.6172355715  -4.0526382105
H   -4.6416539998   5.3292943800  -2.5239929482
H   -3.6560966329   5.2212696342  -0.1297041730
H   -3.7790408145   3.6077390494   1.7745088111
H   -5.4221399723   3.7360687002  -4.2951962334
H   -3.7829093115   3.1182776657  -4.4736439691
H   -4.6684152510   2.8588783576  -2.9749932286
H    2.9398386335   0.6925047370   1.2181692146
H    3.8199464378  -4.7641307227   2.1700350203
H    1.3404091066  -3.8525771748  -1.5118312665
H    0.0995072656  -3.8823305845  -0.2270162634
H    0.6542719239  -5.3905543870  -0.9673015356
H    4.8081342745  -0.9997629718   4.4364282090
H    6.0912684940  -0.9903590052   3.2061685323
H    6.2735874469  -1.9715178340   4.6735316031
H    1.0047316502  -1.5515404338  -0.5710849211
*