! 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    1.4799374810  -2.1331943753   0.1299297265
O    1.7639810400  -3.2604339537  -0.7317271974
O    1.0987321898  -2.3631924279   1.5118551304
O    2.3906903357  -0.0447246923   3.3455399177
O    0.9032390883   0.6843943889   1.8398378654
O   -4.7118031544   2.4189129211  -1.7585380188
O    1.1034436127  -0.9978977247  -2.5717716542
N    0.2121997247  -1.2633499100  -0.4981590484
N   -0.8629362974   0.0096001906  -2.1151408657
N   -2.0493893579  -0.0038699644  -0.1224321705
N   -2.7797485494   1.2254511770  -1.9923600170
N   -4.0372178779   1.2706242671   0.0065718530
N   -3.2929646496   0.0523261949   1.7925168537
C    2.8712165149  -1.0377398863   0.1037564874
C    3.0279157529  -0.0792145713   1.1053816858
C    3.8361739641  -1.2181968776  -0.8745446146
C    4.1753043138   0.7001410230   1.1087026003
C    4.9668448736  -0.4153042314  -0.8697180926
C    5.1352479452   0.5393437084   0.1190996606
C    1.9743959679   0.2122874461   2.1240372394
C    0.2159556067  -0.7755579483  -1.7752077435
C   -1.9380938074   0.4182673746  -1.3653851723
C   -3.1274996590   0.4487515036   0.5376838715
C   -3.8033447558   1.6156832995  -1.2435636320
C   -4.5513623013   2.9396867925  -3.0884955502
C    1.4825823392   0.2330257219   4.4185705758
C   -3.6116909797   4.1209787438  -3.1256418801
C   -2.3814502605  -0.8256031766   2.4875311235
H    3.7220302479  -1.9780512236  -1.6333903789
H   -0.5436978043  -0.9470027082   0.1316258343
H    4.3173712543   1.4486475044   1.8766044941
H    5.7169522138  -0.5467121825  -1.6366306809
H    6.0194102789   1.1614472344   0.1291678197
H   -4.2308664216   2.1512588217  -3.7683780368
H   -5.5559216186   3.2430556551  -3.3775501774
H   -4.1004554158   0.4016861886   2.2812467841
H    0.5731203760  -0.3592411641   4.3238327714
H    2.0030996278  -0.0505646104   5.3275965543
H    1.2282195581   1.2910528784   4.4590636386
H   -3.9428392468   4.9134252238  -2.4544072212
H   -2.5915142181   3.8451459923  -2.8629366972
H   -3.5957051642   4.5278630521  -4.1370709847
H   -2.7631980617  -0.9783778063   3.4921916604
H   -1.3852471951  -0.3922278810   2.5662866306
H   -2.3044054214  -1.7991563655   2.0038401591
H   -0.8352691671   0.3654787945  -3.0618189886
*