! 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   -2.3166592278  -1.5669373696  -0.2671404515
O   -1.4521966086   0.8517973634   1.1490550464
O   -2.1387234727  -2.1290453758   1.0590953583
O   -2.9541437528  -2.3639029434  -1.2946578683
O    1.4035093163   1.5926333506   1.1037564157
O   -1.2906290429  -0.0002305589  -2.5919238637
O    2.7765502113  -2.1287709745   1.7056446107
O    5.2094602098   0.6488617293  -0.7507774977
N   -0.7644243545  -1.2008645370  -0.7380560308
N    0.8587574786  -0.0166563875  -1.8943791024
N    3.0440416238   0.3403847782  -1.3734123644
N    1.7661799864  -1.1436682141  -0.0767993141
N    4.0105103424  -0.7414318292   0.4885516992
C   -3.1693099848  -0.0283233579  -0.1648478005
C   -2.6623698042   1.0217924161   0.6153825986
C   -4.3999079019   0.0742847561  -0.7973503119
C   -3.4371209408   2.1708325078   0.7567410615
C   -0.8795019756   1.8890809903   1.9367191030
C   -5.1581854322   1.2224411373  -0.6504910199
C   -4.6711336721   2.2590823088   0.1303447038
C    0.5597611304   1.5295258774   2.2250529970
C   -0.4692264300  -0.3916592723  -1.7943271346
C    1.9187227067  -0.2897895194  -1.0776314951
C    1.7881565048   2.8981916756   0.7503197750
C    2.8406245001  -1.3172553942   0.6778952878
C    4.0474070685   0.0735550241  -0.5538392177
C    1.5494048257  -2.8030111242   1.9823390214
C    5.3586255844   1.5525702037  -1.8442840641
H   -4.7697029130  -0.7411014037  -1.4029724362
H   -3.0957749066   3.0026206547   1.3564298305
H   -0.0044003710  -1.4229582399  -0.0815790151
H   -1.4217776280   1.9852183839   2.8824419142
H   -0.9421721003   2.8489526728   1.4154580734
H   -6.1185598924   1.3021661121  -1.1398895146
H   -5.2564854512   3.1600901147   0.2581873832
H    0.9112664202   2.1941013486   3.0250705360
H    0.6109394748   0.5102540535   2.6154173081
H    1.0564052932   0.6146190294  -2.6604837925
H    2.4631142911   2.8269009731  -0.1018931872
H    0.9458858940   3.5311739563   0.4495631054
H    2.3174626404   3.4044728869   1.5663779461
H    1.7523124113  -3.4401351851   2.8385248332
H    1.2315793697  -3.4232435614   1.1446257496
H    0.7562241233  -2.1021370491   2.2462196969
H    6.3923911724   1.8850167311  -1.8088579336
H    4.7006908034   2.4157931796  -1.7441733550
H    5.1692396023   1.0638483446  -2.7994153449
*