! 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    1.5714121314   0.8754124021   1.9990776541
O    1.7994824482   2.2821500953   2.2337971241
O    1.3506182617  -0.0180736990   3.1142777583
O    4.0860710604   1.1858898612  -1.2713642577
O    0.8640830161   1.9608113941  -0.6601427626
O   -5.6795985097   0.2009510322  -1.1466921567
O   -3.3732337790  -1.3565849839   2.5662564016
N    2.8447218346   0.3611678657   1.1030730756
N    2.6529253263   0.6056450658  -2.9102511786
N    0.2133167990   0.6399561909   1.0675362137
N   -1.2443598950   1.1505932477  -0.6641992810
N   -3.4537518934   0.6724158554  -0.9168689813
N   -2.2876711176  -0.1285836398   0.9719074826
C    2.8085778203  -0.8617019554   0.3949987439
C    2.9767031043  -0.8733725589  -0.9964457196
C    3.2607299791   0.3943338868  -1.7368433308
C    2.6347802170  -2.0571246874   1.0827284055
C    3.0133954921  -2.0975276701  -1.6588674964
C    2.6394448582  -3.2616727346   0.3989536820
C    2.8413425634  -3.2873594131  -0.9722396675
C    2.9844875063   1.8106359804  -3.6467124166
C    1.4119179439  -0.0278731802  -3.3160778791
C    0.0057122168   1.2975918476  -0.1143396953
C   -2.3745209638   0.5308506914  -0.1704716262
C   -4.5568919858   0.0987510938  -0.4561063061
C   -3.4032811624  -0.6945251551   1.4224697405
C   -4.6016276506  -0.6141972444   0.7360761673
C   -5.6808766568   0.9355515451  -2.3689207534
C   -2.1434769246  -1.4453086177   3.2828341601
H    3.2998385878   1.1205666954   0.6011205858
H    2.5259005318  -2.0554782368   2.1571322874
H    3.1839796707  -2.1237936090  -2.7268919579
H    2.5090477174  -4.1841234269   0.9479964460
H    2.8730381935  -4.2274604826  -1.5050781791
H   -0.5803232470   0.1198527536   1.4684627616
H    2.4699196242   2.6832844696  -3.2380504894
H    2.6756687347   1.6831010157  -4.6823124495
H    4.0548739441   1.9976468441  -3.6375155600
H    1.0330209253  -0.7057617088  -2.5585645974
H    0.6529292017   0.7377394317  -3.4831913744
H    1.5388529741  -0.5845607369  -4.2448303777
H   -5.5085491023  -1.0721401212   1.1023628981
H   -6.7021304234   0.8889937362  -2.7363077414
H   -5.0148252970   0.4905802240  -3.1072233831
H   -5.4039444073   1.9775421719  -2.2135543213
H   -1.7891175770  -0.4634590768   3.5965627001
H   -1.3737400204  -1.9518896962   2.7008498255
H   -2.3609586109  -2.0370181993   4.1670583393
H   -1.3705044488   1.6347447762  -1.5430909904
*