! 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    2.2367662993   0.7280785509   1.7895708444
S    2.3031521049  -0.6633631454  -0.7626452265
O    2.3366277035   2.1228993971   2.1641733030
O    0.9485762013   0.0658672033   1.8145741537
O    2.2877060015  -1.8846624030   0.0069023729
O    3.0884144723  -0.5652672461  -1.9641749314
O    1.0408814044   1.6574658186  -2.0897824391
O   -5.4174612189   0.8006919260  -0.2078439780
O   -2.4527970636  -2.5874217992   0.9235246812
N    2.7965054744   0.6181491812   0.1981737060
N    0.7162141753  -0.3555669434  -1.0778727253
N   -1.0606007135   1.0689316262  -1.5108865756
N   -3.2385589580   0.9315295500  -0.8719751521
N   -1.7403530704  -0.7960627820  -0.3007188602
C    3.9359103167   1.4350863707  -0.2357082029
C    3.4089228733  -0.2017831872   2.7318725918
C    0.2923223992   0.8454890748  -1.5961938072
C   -2.0507167997   0.3586015503  -0.8639685342
C   -4.2055819754   0.2794439922  -0.2418731225
C   -2.7169652770  -1.4373217844   0.3341546238
C   -4.0069835175  -0.9386406748   0.3985410291
C   -5.6461113364   2.0562131182  -0.8418957257
C   -1.1172469089  -3.0862109178   0.8980870081
H    4.8634898091   0.8666481770  -0.2441112270
H    4.0429548913   2.2694030810   0.4511090039
H    3.7424398762   1.8506226251  -1.2197326781
H    3.4047320024  -1.2372150195   2.4008714137
H    4.3993086939   0.2326493489   2.6111274165
H    3.1109346120  -0.1439112997   3.7783627860
H   -1.3628502052   1.9456194795  -1.9155860910
H   -4.8016788508  -1.4578645948   0.9140428223
H   -6.6941643785   2.2852601336  -0.6671074188
H   -5.0301449173   2.8451196631  -0.4100647043
H   -5.4645662944   2.0057012926  -1.9156448732
H   -1.1439618189  -4.0247830876   1.4453674753
H   -0.7786783786  -3.2833014734  -0.1198376194
H   -0.4255798883  -2.4068112248   1.3972877973
H    0.0061999440  -0.9229809419  -0.5852818479
*