! 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   -2.0564399658   2.1144147660   1.0209558296
O   -3.3627099089  -1.1376340312  -0.8564646325
O   -3.2362460555   2.0153286506   1.8432846013
O   -1.4398178720   3.4001032238   0.7872130858
O   -2.0103141423  -0.6850431055   2.0699324403
O    4.0960577269  -2.2798995123  -0.2341271065
O    3.1446622156   2.2506453645   0.0498360283
N   -2.4326497460   1.4053111600  -0.4302554960
N   -0.8063889006   1.2024377219   1.6498554752
N    0.2090712620  -0.8942231417   1.7151772406
N    2.1571675487  -1.5918929980   0.7636999868
N    1.6842638997   0.7152559064   0.9170238339
C   -1.7465215082  -2.8390836512  -0.6883105966
C   -2.6715741675  -3.9830394368  -1.0543136269
C   -2.5114710051  -3.6100455905   0.3638015160
C   -2.1906465397  -1.4644556724  -0.9786108026
C   -1.1817005214  -0.4666139405  -1.4281147160
C   -1.3631044341   0.9145045280  -1.2183999346
C   -0.0551848165  -0.8883408037  -2.1343269849
C   -0.4462331439   1.8189015656  -1.7374374620
C    0.8711062741   0.0159624888  -2.6254864596
C    0.6688512872   1.3723333847  -2.4299184325
C   -0.9470395680  -0.1587299765   1.8246227612
C    1.4030654227  -0.5628881622   1.0981797749
C    3.2919480983  -1.3004572233   0.1424256144
C    2.8189786016   0.9907460385   0.2799484949
C    3.6866066500   0.0001774751  -0.1448161390
C    3.7163453745  -3.6291446460   0.0276330566
C    2.2854216191   3.2895318346   0.5126813965
H   -0.6877929705  -3.0459331068  -0.7462209922
H   -3.5960992327  -3.7245264780  -1.5540374202
H   -2.1918805794  -4.8817657588  -1.4168679435
H   -1.9163280777  -4.2453076606   1.0055766929
H   -3.3227538584  -3.0924361071   0.8569655648
H    0.0938991266  -1.9409331904  -2.3307594835
H   -0.6082750200   2.8799750114  -1.6129510953
H   -3.2171230912   0.7596816852  -0.3536185736
H    1.7346904055  -0.3383867448  -3.1701988980
H    1.3720711565   2.0924263303  -2.8255191718
H    0.0715683636  -1.8865560213   1.8577288254
H    4.6100004745   0.2241936945  -0.6581440667
H    4.5194028204  -4.2409900100  -0.3732288371
H    2.7840923978  -3.8894304054  -0.4726419224
H    3.6188704171  -3.8210122648   1.0954817800
H    2.1443772719   3.2477315975   1.5924694382
H    1.3172156434   3.2647125642   0.0133360975
H    2.7842963051   4.2196947026   0.2562615101
H    0.1439080662   1.5159294062   1.3954400950
*