! 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   -1.9316924746  -1.1419522760  -0.8923559663
O   -0.3244523832  -1.0159349329  -0.5621135168
O   -2.0065400502  -2.5442189352  -1.2210325339
O   -2.3130639479  -0.1527603748  -1.8662350728
N    1.8396777249   2.3754422144  -0.2242229755
N   -0.2502369309   1.2780393259  -0.3921258990
N   -2.7331965827  -0.9010915403   0.4978592869
N   -0.0997125737   3.5760096998  -0.3383338352
C    2.4504184001  -1.3446643276  -0.4839950535
C    2.5505688768  -2.0212184359   0.8844489805
C    1.7728292619  -0.0075420478  -0.4304734664
C    3.2308877262  -3.3811042258   0.8140411602
C    2.4576733543   1.2025396069  -0.2775712956
C    0.3926064576   0.1430209921  -0.4638279214
C    3.3334484616  -4.0572712229   2.1721977313
C    0.5059648658   2.3756259590  -0.3078905505
C    3.9492740806   1.2242130864  -0.1816161481
C   -1.5280093031   3.7838836009  -0.2741273230
C   -3.0273451127   0.4590809659   0.9392495367
C   -2.4249309874  -1.8167776745   1.5951197191
C   -2.0602177793   3.9264351122   1.1416052197
H    3.4535367750  -1.2304642465  -0.9004146716
H    1.9216088303  -2.0059827074  -1.1741617871
H    1.5485568898  -2.1356826551   1.3095201951
H    3.1007681539  -1.3720647024   1.5736497905
H    2.6785225630  -4.0260033653   0.1239391531
H    4.2311577682  -3.2640996612   0.3860638054
H    3.9098206208  -3.4519076316   2.8743023757
H    2.3466243648  -4.2174122601   2.6106085298
H    3.8215917486  -5.0299343265   2.0996597593
H    4.4057301194   0.8902355652  -1.1152580241
H    4.3102089991   0.5599655041   0.6044128472
H    4.3062423610   2.2295271568   0.0276791489
H    0.4943132609   4.3693685692  -0.1594909451
H   -1.7561435964   4.6855432982  -0.8429437742
H   -2.0208765562   2.9609284201  -0.7880810235
H   -3.2287351390   1.1120968192   0.0978173447
H   -2.2161078505   0.8737551813   1.5350669775
H   -3.9249940285   0.4128790457   1.5526551811
H   -2.3384215492  -2.8412105672   1.2468836473
H   -1.5113523893  -1.5339222196   2.1219609238
H   -3.2532813448  -1.7769753294   2.2986910497
H   -1.8215784778   3.0531206544   1.7486990719
H   -3.1445729658   4.0430512181   1.1291542760
H   -1.6361923680   4.8021571788   1.6346935671
*