! 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   -1.0249201682   1.6428418752  -1.7068461106
O   -3.6634641701  -1.2971835218  -1.6669222892
O   -0.8596635470   3.0046527778  -1.2483204149
O   -0.9809890997   1.3572874490  -3.1225924810
O   -0.4674129898  -1.2636383329  -1.5146283109
O    3.5739745595   2.8610461621   0.9302061162
O    5.6084226556  -1.2670392782   1.5262388317
N   -2.4453879597   1.0159028318  -1.1779133156
N    0.1687467587   0.8268302997  -0.8892865782
N    1.4807313313  -1.0232889600  -0.3988158703
N    2.5064749533   0.9488514968   0.2759649903
N    3.5361221412  -1.1543338635   0.5664931019
C   -3.3728533404  -3.0350378281  -0.1161687199
C   -2.8511842831  -4.0154885157  -1.1443762868
C   -4.2922159653  -4.0041020654  -0.8275578214
C   -3.4190311271  -1.6159097193  -0.5091911457
C   -3.1566961560  -0.5778193362   0.5206930094
C   -2.6772727282   0.7006683245   0.1729986328
C   -3.4225917242  -0.8452286582   1.8644299978
C   -2.4489409326   1.6476905225   1.1644470818
C   -3.2068407515   0.1037486763   2.8467286089
C   -2.7059836991   1.3465641902   2.4914242456
C    0.3367707199  -0.5299743477  -0.9792903549
C    2.5512759127  -0.3684923788   0.1730032519
C    3.5649644396   1.5441390267   0.8162032935
C    4.5817381481  -0.5462339990   1.1090031816
C    4.6632350713   0.8325626489   1.2641116632
C    2.4492897657   3.6034353511   0.4637591271
C    5.5709527627  -2.6845207649   1.3764143064
H   -3.1317552371  -3.2624479149   0.9112202817
H   -2.5254364813  -3.6072958933  -2.0914974390
H   -2.2399731561  -4.8195071317  -0.7579758009
H   -4.7011808665  -4.8018811428  -0.2228927338
H   -4.9753672791  -3.5864322646  -1.5553249429
H   -3.8254639112  -1.8063119031   2.1514390086
H   -2.0976185026   2.6360324754   0.9069337256
H   -2.8292037694   0.3179845692  -1.8191662636
H   -3.4310468278  -0.1246819592   3.8790153459
H   -2.5314102755   2.1004519771   3.2469199238
H    1.5745813208  -2.0285176796  -0.4567824350
H    5.5243998547   1.3148786098   1.7014850849
H    2.6943304732   4.6472463099   0.6367889045
H    1.5459743538   3.3571141117   1.0219146475
H    2.2823740593   3.4552054683  -0.6030974472
H    4.7475223299  -3.1271625856   1.9347981798
H    6.5115883125  -3.0454956703   1.7822306372
H    5.4975344504  -2.9772080981   0.3300586992
H    0.9268542870   1.3673926802  -0.4457226643
*