! 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 "WATER"
end
*xyz 0 1
S    1.2190858278   1.5400231093   1.6131330886
F    0.7518696452  -2.3613333556  -2.7959343322
F    1.1057976007  -0.3709413384  -2.0552272932
F   -0.3264240922  -1.6439967582  -1.0789491474
O    1.2068887516   0.5838530645   2.7073937280
O    1.1499925132   2.9530366322   1.9272862176
O    0.2007259394   2.6537773152  -0.9311140832
O   -3.1099807281  -1.9011328781   1.8576697689
N   -0.1105041249   1.1104970394   0.7036865192
N   -1.6728392888   1.3967835582  -0.9955006222
N   -3.6121831870   0.2745064466  -1.4068172724
N   -2.3618538004  -0.2231101245   0.5189210013
N   -4.3416540420  -1.4056921784   0.0712930940
C    2.9833916388  -0.0263348216   0.1386322857
C    2.2453217235  -1.3098214448   0.4445191768
C    2.6116120174   1.2567790478   0.5566077075
C    1.9569165463  -2.1803268898  -0.7790673817
C    4.1613262069  -0.1178871166  -0.6010025467
C    3.3549753512   2.3863897908   0.2247250277
C    0.8798594179  -1.6390240222  -1.6748097054
C    4.9163178161   0.9948530823  -0.9281030014
C    4.5092742881   2.2565459138  -0.5231765413
C   -0.4722057772   1.7796889354  -0.4317541998
C   -2.5739531318   0.4443765097  -0.6074047418
C   -4.4794750909  -0.6564781727  -1.0138913908
C   -3.2610251264  -1.1506930880   0.7927781504
C   -5.6918069886  -0.8479586336  -1.8486511031
C   -1.9398720640  -1.7347954383   2.6595883067
H    2.8765183365  -1.9001765849   1.1113258311
H    1.3257474394  -1.1502056570   0.9994988614
H    2.8549745173  -2.3346078968  -1.3771155381
H    1.6405216490  -3.1686204058  -0.4415737823
H    4.5062723813  -1.0912825410  -0.9248663310
H    3.0419533122   3.3677237855   0.5484312719
H    5.8256841495   0.8730797071  -1.5007591614
H    5.0857443472   3.1341143729  -0.7797486129
H   -0.7629493482   0.4115303353   1.0825958296
H   -1.9019619520   1.8835754824  -1.8527283998
H   -6.3755819956  -0.0122327652  -1.6857343486
H   -5.4378276484  -0.8520614650  -2.9072180056
H   -6.2108897660  -1.7676841848  -1.5948178895
H   -2.0305298376  -2.4573636613   3.4646354793
H   -1.8836576235  -0.7335200463   3.0852621055
H   -1.0368141715  -1.9536779963   2.0887460734
*