! 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    0.5084529819  -2.6951959116  -1.1817070221
O   -0.6956564670  -3.1324133302  -1.8664093009
O    1.3776731533  -3.6759957803  -0.5650985543
O    0.4976243630   2.1164752013  -0.6459745126
O    0.1962297814   0.9528222274  -2.5173678482
O    1.7462881094  -1.6502076185   1.4194218187
O   -3.8213550250   0.4993923896  -0.5554088601
O   -2.7521723604   3.1156912770   3.1294809433
N   -0.0333398649  -1.6266889201  -0.0227631383
N    0.0474332601  -0.2383362299   1.8348565972
N   -1.9016353012   0.1035692236   0.6190890808
N   -1.3424829345   1.4383662155   2.4826306439
C    1.4592944700  -1.6753611625  -2.3217893188
C    2.4238788158  -0.7964167720  -1.5911543902
C    2.1094598589   0.4992421593  -1.1461234762
C    3.6569713963  -1.3423533881  -1.2566748280
C    3.0352763588   1.1956224708  -0.3697574018
C    4.5758215834  -0.6348667118  -0.4994606429
C    4.2599324821   0.6355217866  -0.0478850038
C    0.8402865974   1.1841851583  -1.5194890243
C    0.6689539457  -1.2135799150   1.0857354126
C   -1.1180967391   0.4627321093   1.6222169615
C   -3.0195489165   0.8036356973   0.4510733952
C   -2.4659419006   2.1201989269   2.3084107984
C   -3.3716705585   1.8465692796   1.2892175679
C   -0.5906132394   2.9766715969  -0.9903287646
C   -3.4334284445  -0.5358332476  -1.4572924672
C   -1.8305235852   3.4435926675   4.1679945638
H    0.7364948473  -1.1386959692  -2.9281706924
H    1.9775407364  -2.3922870173  -2.9618611489
H    3.9029605025  -2.3391985276  -1.5984204850
H   -0.9531132872  -1.1853258582  -0.1743839415
H    2.8133060469   2.1949305372  -0.0242311941
H    5.5320259371  -1.0792312004  -0.2588780076
H    4.9659743904   1.1972673932   0.5480790786
H    0.5905890673   0.0697241360   2.6305977413
H   -4.2784244254   2.4168613114   1.1523745037
H   -0.3270948183   3.6118083568  -1.8362320304
H   -1.4943199072   2.4216957464  -1.2350010560
H   -0.7674159212   3.5994789581  -0.1185599249
H   -4.2300686174  -0.5977244076  -2.1929056349
H   -2.5015189286  -0.2924296654  -1.9699432286
H   -3.3431412990  -1.4981388348  -0.9535235800
H   -2.2703876880   4.2866009272   4.6930661238
H   -1.6973791439   2.6169637793   4.8647680781
H   -0.8610686583   3.7375867823   3.7671777595
*