! 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    1.9404795874  -0.6221560769  -1.3933094447
O    2.3979880224  -1.7287057151  -2.2009638344
O    2.0166806857   0.7243915845  -1.9155673615
O    0.8306225604   1.4870072922   0.7295625790
O    2.2930332250   2.3042681388   2.2156753967
O    0.6917085900  -2.7183048643   0.2099832232
O   -2.9363011035   1.9093430308  -2.0167328210
O   -5.5403209014  -0.2030020667   1.1873515814
N    3.7175319537  -1.5922258213   0.4793031439
N    0.3464634468  -0.8359025447  -1.0006619157
N    4.2695358132  -1.3239947545   1.6526804454
N   -1.3427073483  -1.7442807836   0.3085353340
N   -2.1070616009   0.1100699840  -0.8702106614
N   -3.4337881591  -0.9769923733   0.7518105331
C    2.7852083787  -0.6745057219   0.1542419024
C    2.7487337731   0.2521689711   1.1873291743
C    3.7061345204  -0.2181474599   2.0893815501
C    4.1584827078  -2.7818046867  -0.2287689382
C    1.9488397054   1.4574095858   1.4241688127
C   -0.0539831053  -1.8281290245  -0.1466338863
C   -0.0067519794   2.6548075430   0.8299203302
C   -2.3314305637  -0.8180791627   0.0446018918
C    0.5062534741   3.7910708199  -0.0222447847
C   -3.0994111083   0.9651027836  -1.1053469897
C   -4.4089751602  -0.1113451808   0.5117267221
C   -4.3050933506   0.9047544017  -0.4308215963
C   -1.7333634037   1.9424721616  -2.7789945761
C   -5.6825831977  -1.2250455989   2.1715856434
H    3.9848075494   0.2046673113   3.0409818704
H   -0.3232870548  -0.0856318713  -1.2170728834
H    3.3229951459  -3.4457340146  -0.4241843171
H    4.8660208508  -3.2839652622   0.4210430565
H    4.6564827886  -2.5232246977  -1.1579278561
H   -0.1127383912   2.9507264588   1.8735514951
H   -0.9819719111   2.3165870262   0.4864653871
H    1.4284461864   4.2173873545   0.3697273132
H    0.6868438787   3.4728518275  -1.0491439266
H   -0.2431351994   4.5821565914  -0.0452423740
H   -5.1097177795   1.5986417161  -0.6240543905
H   -0.8613903994   2.1473463807  -2.1560659987
H   -1.5781724932   1.0164398485  -3.3320807706
H   -1.8531019269   2.7607762589  -3.4829757417
H   -5.5968376032  -2.2197075626   1.7359414080
H   -4.9520384030  -1.1165505613   2.9723984670
H   -6.6811614919  -1.0991640069   2.5801472847
H   -1.5964914341  -2.4632253229   0.9735200118
*