! 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    1.6976390297   0.5051327211  -0.3041880955
O    2.0319678345   1.6578395426   0.5087952546
O    1.6155689858   0.6225828160  -1.7466232846
O    4.4870163573   1.3149434588  -0.8354038241
O    5.4217279476   1.3136919932   1.1996949087
O   -5.9861231745  -0.0728305242   0.9601090817
O    0.5789235470  -0.2054093851   2.3640680731
N    0.1956424715  -0.0583630389   0.1283386772
N   -1.5564958970  -0.3015817201   1.6345252617
N   -2.3302265993  -0.0207072332  -0.5353400394
N   -3.8020652612  -0.1999260908   1.2932795203
N   -4.6607213521   0.1357541911  -0.8802081839
N   -3.1906807603   0.3040038477  -2.6249127027
C    2.7889698515  -0.8240514705   0.1498078963
C    4.1136914306  -0.5457096107   0.4905274912
C    2.2982921995  -2.1183755463   0.2031908919
C    4.9218737000  -1.5820841102   0.9363451598
C    3.1292539543  -3.1485015393   0.6193020463
C    4.4340762181  -2.8788912278   0.9974981061
C    4.7358912553   0.8028494886   0.3532662865
C   -0.1980701154  -0.1787280162   1.4383136916
C   -2.5994237606  -0.1687469773   0.7508183254
C   -3.3992696428   0.1368742778  -1.3263223249
C   -4.7903429491  -0.0399997072   0.4154928387
C   -7.1499391123   0.1521891809   0.1493972029
C    4.9224880225   2.6517894678  -1.0871838244
C   -7.3982699061   1.6220133664  -0.0931571163
C   -1.8826496490   0.3468945855  -3.2331401786
H    1.2718091647  -2.3356555160  -0.0591267522
H   -0.5520241300  -0.0245930381  -0.5848894273
H    5.9467898508  -1.3770794776   1.2162626656
H    2.7448004879  -4.1584078415   0.6606859468
H    5.0789268706  -3.6777080796   1.3376564639
H   -7.0701624569  -0.3989769852  -0.7880651199
H   -7.9643780303  -0.2823807647   0.7270769454
H   -4.0047747437   0.4285437088  -3.2046191610
H    4.4968939717   3.3499407280  -0.3665750458
H    6.0097935191   2.7234749358  -1.0664380783
H    4.5643836327   2.8979069042  -2.0823908981
H   -6.6180115867   2.0769018261  -0.7021484109
H   -8.3441047206   1.7386035963  -0.6240147966
H   -7.4753787591   2.1724160236   0.8450708542
H   -1.2835394681   1.1764944593  -2.8555202240
H   -2.0123782143   0.4863282803  -4.3025640509
H   -1.3322089870  -0.5818606973  -3.0792657747
H   -1.8276956583  -0.4174138312   2.6027487109
*