! 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   -1.1752629973   0.8214338896   1.0193257252
F   -5.6125682365  -0.2937739755   1.2713641191
F   -3.9256189810  -0.9217356394   2.4289881470
F   -4.1058215168   1.1372922906   1.7925633565
O   -1.4819473892   0.4464627439   2.3789893723
O   -1.1623619191   2.2148551015   0.6228926937
O   -0.1317324514  -1.9084288990   1.1097123799
O    6.1020254061  -1.1811852639  -1.4754087949
O    3.4930598488   2.6509320411  -1.2243919497
N    0.3252463681   0.2578005701   0.6151135076
N   -1.6541532381  -0.2754243773  -1.2777195837
N    1.8945497120  -1.4123784353   0.2471113047
N    3.9932039633  -1.2974401944  -0.6139136410
N    2.6704015825   0.6505660281  -0.4927551276
C   -2.2522304461  -0.0700252276  -0.1283891490
C   -3.5643182707  -0.4458813436   0.1457416718
C   -4.2325874615  -1.1284043772  -0.8647099754
C   -4.2955053023  -0.1319296188   1.4229178377
C   -3.5967573365  -1.3758455683  -2.0668031747
C    0.6402383143  -1.0743079102   0.6917925368
C   -2.3050784191  -0.9123166860  -2.2381414465
C    2.8908280845  -0.6400155740  -0.3096507805
C    4.9722186262  -0.5822003736  -1.1486746772
C    3.6619347134   1.3574476494  -1.0264483861
C    4.8707817500   0.7843399174  -1.3839742934
C    6.2277143615  -2.5826204528  -1.2495697817
C    2.2583915252   3.2549933838  -0.8471201408
H    0.9828842393   0.8783281677   0.1241751941
H   -5.2477963382  -1.4699784653  -0.7243763888
H   -4.1012808663  -1.9071221151  -2.8604424633
H   -1.7755147887  -1.0573899401  -3.1707748843
H    2.1142928875  -2.3963214940   0.3301330785
H    5.6767800617   1.3587169882  -1.8166436086
H    6.1365946194  -2.8315279677  -0.1922919063
H    5.4901029161  -3.1504133940  -1.8166425393
H    7.2241759497  -2.8464791056  -1.5940766384
H    1.4178033493   2.8401009225  -1.4039193950
H    2.3578283463   4.3069382450  -1.0990407103
H    2.0753011762   3.1666679513   0.2239992122
*