! 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    1.7933132408  -0.9679260171  -1.3473519569
O    2.1511769424  -2.2410968284  -1.9285649624
O    1.8580662216   0.2276543537  -2.1580898698
O    0.9694892491   1.6207289794   0.3041102003
O    2.5314816786   2.6271679016   1.5533253138
O    0.6291741626  -2.6436980755   0.7466474596
O   -5.5037236970   0.1739996912   1.5244030227
O   -2.9991942811   1.6126321992  -2.1070941181
N    3.6960049223  -1.6001863992   0.5423884007
N    0.2375317480  -1.0258781841  -0.7910802783
N    4.3580568308  -1.1174472289   1.5829141635
N   -1.3887702071  -1.6297160434   0.7508320321
N   -3.4423220770  -0.7360968767   1.1396773417
N   -2.1672513244   0.0120208789  -0.6997306643
C    2.7705129673  -0.7252744311   0.1006411024
C    2.8552546295   0.4002690197   0.9099276000
C    3.8717381832   0.0828126022   1.8143884256
C    4.0355670406  -2.9352917276   0.0782440843
C    2.1160688298   1.6656732117   0.9486741835
C   -0.1246272107  -1.8251518360   0.2599216285
C    0.1790481183   2.8216753487   0.2216267049
C   -2.3710874441  -0.7377987683   0.3704425283
C    0.6860894806   3.7607497796  -0.8465530464
C   -4.4042005195   0.1092742573   0.7951673929
C   -3.1461794306   0.8469351511  -1.0384854656
C   -4.3185801502   0.9456318609  -0.3120201931
C   -5.6223112831  -0.6551925712   2.6791134942
C   -1.8454684051   1.4491689805  -2.9272943300
H    4.2484946619   0.6824128318   2.6270873215
H   -0.4370464585  -0.3152091734  -1.1088220786
H    4.4860938364  -2.9037739922  -0.9089673041
H    3.1603172004  -3.5758144240   0.0698400574
H    4.7582321161  -3.3315795866   0.7823614388
H    0.1327950221   3.3078438365   1.1962007879
H   -0.8231009394   2.4695302397  -0.0134301147
H    0.7756309126   3.2610010999  -1.8113853463
H   -0.0243336683   4.5796984859  -0.9605356300
H    1.6531660542   4.1919629034  -0.5923366914
H   -5.1125745228   1.6239968696  -0.5870128914
H   -6.5943719164  -0.4239089084   3.1051037661
H   -5.5865426301  -1.7129276313   2.4215993583
H   -4.8482350077  -0.4347025914   3.4132120120
H   -0.9278679079   1.7219399801  -2.4035928070
H   -1.7604628303   0.4312944648  -3.3073080481
H   -1.9785879831   2.1298481861  -3.7629261785
H   -1.6177807989  -2.2075630517   1.5492178632
*