! 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    1.4013817471  -1.8089523998  -0.5507292558
O    0.9252359226  -1.4331480416  -1.8713414617
O    1.5830696102  -3.2112588752  -0.2286416742
O    1.9908096015   0.9971995077  -3.7121103475
O    3.6213173699  -0.3605893801  -3.0251373425
O    1.1822261030  -1.8220340520   2.4305694940
O   -3.4380761849   0.6435108710  -1.0372304597
O   -5.1569970596   0.4457232194   3.2674800167
N    0.2725206177  -1.1252586043   0.4677869983
N   -0.8585051175  -0.8609200815   2.4757030526
N   -2.1310106225  -0.0950455371   0.6879807209
N   -2.9979473553  -0.2020993719   2.8804490358
C    2.9308182494  -0.9489308435  -0.1837673011
C    2.7803640018   0.5356993555  -0.2819619180
C    2.6834558996   1.2211189683  -1.4995500432
C    2.6831789541   1.2556082531   0.9037566545
C    2.5072218303   2.6023430012  -1.5004903350
C    2.5282155898   2.6329544485   0.8966774978
C    2.4433886355   3.3086153215  -0.3098498636
C    2.8205686120   0.5177240219  -2.8045912139
C    0.2625182730  -1.3116995812   1.8220827198
C   -2.0470370204  -0.3640678237   1.9794602568
C   -3.2970342437   0.3680501893   0.2481923396
C   -4.1530874258   0.2647183554   2.4266198422
C   -4.3750310330   0.5747963339   1.0901130596
C    2.0421830097   0.4196619671  -5.0184917310
C   -2.3369037864   0.4284933294  -1.9171250776
C   -4.9802057732   0.1214016129   4.6442777447
H    3.6560850183  -1.3650453951  -0.8831207925
H    3.2240961288  -1.2570885169   0.8189502749
H    2.7408422603   0.7299506202   1.8486519932
H   -0.5446756328  -0.6626817050   0.0460322160
H    2.4420955084   3.1405813450  -2.4359875567
H    2.4731820666   3.1730930529   1.8320132790
H    2.3267824559   4.3834585473  -0.3285889963
H   -0.8435384890  -1.0149687209   3.4753029875
H   -5.3234148253   0.9485699279   0.7334213952
H    1.7672920335  -0.6343790959  -4.9925483505
H    1.3153621632   0.9650487838  -5.6126281567
H    3.0289217050   0.5280442928  -5.4670583905
H   -2.0422777161  -0.6206790751  -1.9458638388
H   -2.6881034989   0.7204001861  -2.9027410818
H   -1.4813145551   1.0496834926  -1.6509883853
H   -5.9368899380   0.3250605168   5.1169486372
H   -4.7296192323  -0.9296374926   4.7830972009
H   -4.2133846419   0.7403964175   5.1087390726
*