! 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    2.0387078592   1.8603775183  -0.3909677472
O    2.7414838370   0.4225007102  -0.1849015471
O    0.8742264738  -1.4591347195  -0.1368512325
O    2.3640832115   2.5581026940   0.8226693893
O    2.3856654637   2.3788805356  -1.6846376766
O   -1.4359783607   1.2934077580   3.6191879959
O   -4.9756373577  -0.9932133292   1.6766241523
O    0.0410960975   0.8926090025  -2.4669668658
N    0.4251656187   1.5626472080  -0.3101107428
N   -1.5763432849   0.5735322787  -0.9315396312
N   -1.4814964357   0.9493227467   1.3592582030
N   -3.2800111100  -0.2056928336   0.3606803083
C    2.7122047190  -0.5171926754  -1.2155940865
C    1.7475274115  -1.5270689218  -1.1547900414
C    3.6585198571  -0.4655467861  -2.2175105315
C    1.7539402023  -2.4928297020  -2.1564220042
C    3.6558498515  -1.4372115402  -3.2081562526
C    2.7006931075  -2.4401661656  -3.1712074188
C   -0.0561150318  -2.5214715837   0.0685574416
C   -0.3272406133   0.9957701564  -1.3203213698
C   -2.1271644145   0.4346090476   0.3262951825
C    0.5815253880  -3.7596073813   0.6584219742
C   -2.0431258022   0.7981770523   2.5559114750
C   -3.8270788153  -0.3510637883   1.5604877651
C   -3.2474328460   0.1393799740   2.7248757250
C   -0.1858834989   1.9605879698   3.4536400349
C   -5.5873706233  -1.5420428662   0.5112642600
H    4.4017599376   0.3204743682  -2.2163101688
H    1.0270481280  -3.2927210271  -2.1632062680
H    4.3945338743  -1.4072971066  -3.9965363532
H    2.6865806058  -3.2030463892  -3.9378475265
H   -0.5944803912  -2.7464501215  -0.8559622551
H   -0.7834618483  -2.1185674446   0.7722664165
H    0.0038216013   1.5124922704   0.6366174009
H   -2.1243398398   0.1744085357  -1.6827714498
H    1.3131494491  -4.2208164680  -0.0046540885
H    1.0705739800  -3.5335098640   1.6057793829
H   -0.1968280692  -4.4980196550   0.8519838144
H   -3.7050221715   0.0137579152   3.6949514764
H    0.5809727175   1.2843813305   3.0748628357
H   -0.2757498338   2.8293386040   2.8016813661
H    0.1030190770   2.2940967099   4.4460755112
H   -4.9488353149  -2.2845103477   0.0338966334
H   -6.4963565003  -2.0243702384   0.8593017504
H   -5.8460036437  -0.7687699999  -0.2109493400
*