! 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   -1.5251855333   1.5186791312   1.1848151271
O   -0.9964223425   1.0358908994   2.4417638233
O   -2.0826933493   2.8495545861   1.1074141764
O   -1.4741085149   1.9633982045  -1.7073492066
O    3.7625980123  -0.0037098163   1.1439281871
O    4.8205199348   0.0298578326  -3.3748091281
N   -3.9452094400   0.6805272021   0.1342240412
N   -0.2674353186   1.3749014837   0.1207316058
N   -4.6574236306  -0.4064186904  -0.0989372650
N   -1.7714421165  -3.0721151359   1.6494676644
N   -0.2724734095  -1.5803830249   1.0461492517
N   -0.5471903197  -3.4756644147   1.8517568470
N    0.6692764592   1.3259587159  -2.0046742376
N    0.3583340869  -2.6095491073   1.5065671727
N    2.2056740626   0.6569380645  -0.3951320774
N    2.7387683696   0.6859249962  -2.6938878594
C   -2.7245789145   0.3670235725   0.6228100568
C   -2.6564230916  -1.0144016133   0.7082788586
C   -3.9030669576  -1.4343708739   0.2364785775
C   -1.5764917986  -1.8711499442   1.1422172083
C   -4.5414317792   1.9759776058  -0.1401782903
C   -0.4265707225   1.5841706366  -1.2233256795
C    1.9274986509   0.8678371730  -1.6686644017
C   -0.2232622416  -4.7629752195   2.4248816083
C    3.4283983271   0.2169315935  -0.1160240117
C    3.9527915452   0.2415965218  -2.3996196796
C    4.3722205370  -0.0179103527  -1.1004370600
C    2.8052741454   0.2568939618   2.1696805585
C    4.4251121747   0.2794698157  -4.7219291465
H   -4.2646592018  -2.4434890210   0.1227145925
H    0.5997190628   0.9197783593   0.4401435258
H   -4.7335589784   2.5199785112   0.7801334455
H   -5.4841265862   1.7862979673  -0.6407952544
H   -3.9061850233   2.5638211895  -0.7929669259
H    0.8561415095  -4.8557228579   2.4622525763
H   -0.6376883806  -5.5536160858   1.8065024996
H   -0.6314189944  -4.8293931197   3.4292616060
H    5.3651746210  -0.3774365444  -0.8743433603
H    1.9276155338  -0.3802855268   2.0697062249
H    2.5022095219   1.3038810705   2.1826144165
H    3.3063108433   0.0226028785   3.1045661285
H    3.5870887663  -0.3499347735  -5.0192029170
H    5.2901109735   0.0319699043  -5.3306824154
H    4.1645774888   1.3255536434  -4.8788461584
H    0.5166856768   1.4755999548  -2.9933387354
*