! 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    1.4588510648   0.9204377940   1.9637660780
O    1.7317091775   2.3312091460   2.1050719231
O    1.2387723588   0.1180734633   3.1463971029
O    4.2357577792   1.0744251126  -1.0938455033
O    0.7761163558   1.7238140627  -0.8067406376
O   -5.7887453374  -0.0113669440  -1.1193621045
O   -3.5471976968  -1.0027986810   2.8207848564
N    2.6904953778   0.3164586537   1.0675177033
N    3.0331869744   0.6335347576  -2.9476222376
N    0.0847937476   0.6496014304   1.0721439400
N   -1.3447662802   0.9484105835  -0.7280664649
N   -3.5590954840   0.4632537446  -0.9358322255
N   -2.4276513071  -0.0514584257   1.0690940455
C    2.5783633705  -0.8753804160   0.3241460727
C    2.9159835093  -0.8789538799  -1.0374770343
C    3.4248787768   0.3619866360  -1.6965482346
C    2.1564157513  -2.0501985995   0.9364651722
C    2.8840736521  -2.0846324078  -1.7335387075
C    2.0911134972  -3.2289526365   0.2122763999
C    2.4722140161  -3.2554074984  -1.1204542312
C    3.6353375087   1.7592530713  -3.6363368903
C    1.8135058961   0.1321957325  -3.5538095873
C   -0.0975020442   1.1522771264  -0.1876840853
C   -2.4907217101   0.4258497640  -0.1622721208
C   -4.6758956747  -0.0177646972  -0.4061544975
C   -3.5563385874  -0.5250417482   1.5883369696
C   -4.7456167954  -0.5344906660   0.8823266480
C   -5.7612568958   0.5060441733  -2.4475337261
C   -2.3262554900  -0.9912281318   3.5576309008
H    3.2408092170   1.0417087454   0.6109326576
H    1.9035016890  -2.0579438875   1.9870228147
H    3.1904401852  -2.1126834161  -2.7707681084
H    1.7640357378  -4.1350680269   0.7035773968
H    2.4539329514  -4.1804654649  -1.6796134333
H   -0.7325926877   0.2167167828   1.5292771504
H    3.5476410520   1.5999068413  -4.7095508096
H    4.6906976384   1.8490781315  -3.3952067217
H    3.1372482661   2.6989690165  -3.3870589813
H    1.2029719939   0.9761029941  -3.8766158360
H    2.0271843714  -0.4836794275  -4.4277657346
H    1.2216369235  -0.4481953667  -2.8544497590
H   -5.6636222087  -0.9178691895   1.3026551222
H   -6.7775854343   0.4104787234  -2.8190507996
H   -5.0909802319  -0.0657234899  -3.0883084207
H   -5.4710083250   1.5558729133  -2.4661540626
H   -1.5648946872  -1.6105477977   3.0829449363
H   -2.5651077503  -1.4133823870   4.5294971327
H   -1.9501583408   0.0223296229   3.6986845885
H   -1.4588227840   1.3144517021  -1.6639431372
*