! 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    0.6713712057   0.4509536305   2.0163175017
O    1.9717302072  -0.1891398146   2.2165845022
O   -0.4518504179  -0.7986422553   1.7497895137
O   -2.2519929135  -3.8344178202   1.0290897732
O   -1.1521355951   2.1627408174   0.5499929452
O    1.7658766994   2.6931830922  -5.5612603644
O    3.9345689118   0.0299113113  -2.4366832624
N   -3.2201946963  -1.8208241614   0.6485265822
N    0.7096770934   0.8882853873   0.4003280182
N   -0.4882629057  -0.9526246453   4.0234578611
N   -0.0136036567   2.1641468388  -1.4018809229
N    0.8715737349   2.4285058354  -3.4789051020
N    1.9730190044   1.0664359744  -1.9008111788
C   -0.9940217575  -1.3236233515   2.8722214429
C   -2.0419718507  -2.2316863079   2.7286708181
C   -2.5170040562  -2.6929600275   1.3846791201
C   -2.5377515089  -2.7919363205   3.8931050347
C   -2.0238186329  -2.3985223336   5.1226094127
C   -1.0024307302  -1.4694793984   5.1362475906
C   -3.6403934067  -0.5136626750   1.1024067129
C   -3.6265494413  -2.1526340186  -0.6996191652
C   -0.2085769412   1.7614866792  -0.1016222033
C    0.9945962459   1.8644744398  -2.2918128035
C    1.8303588116   2.1623845566  -4.3542011488
C    2.9314345867   0.8133746828  -2.7859613044
C    2.9171263849   1.3445273542  -4.0646583511
C    0.6611074601   3.5321811848  -5.8862153345
C    3.9684628944  -0.4993281683  -1.1132572840
H   -3.3377278841  -3.5195618981   3.8434314920
H    1.4855792451   0.5821549988  -0.2013714460
H   -0.5684711870  -1.1304275716   6.0685874517
H   -3.5037640031  -0.3932662123   2.1731090310
H   -3.0975227995   0.2821661803   0.5911866696
H   -4.7042023298  -0.3850175941   0.8967906913
H   -4.7141193785  -2.2191621546  -0.7688753231
H   -3.2010803592  -3.1008073753  -1.0114440654
H   -3.2894252417  -1.3778048033  -1.3905721112
H   -0.7243961832   2.7908013330  -1.7558285355
H    3.6949679498   1.1386122077  -4.7854403753
H    0.6235694883   4.4162762614  -5.2495271569
H   -0.2866111864   2.9981833984  -5.8149468260
H    0.8207347012   3.8403760565  -6.9162323513
H    4.8822709189  -1.0845950578  -1.0540123408
H    3.1189204235  -1.1550842628  -0.9179993326
H    4.0078350802   0.2909134189  -0.3626234465
H   -2.4056771636  -2.8089657199   6.0461264995
*