! 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   -2.0433127567   2.1348434535   0.9828632763
O   -3.3602634211  -1.1334798102  -0.8649228769
O   -3.2298884377   2.0519969856   1.7972621214
O   -1.4210499197   3.4162649213   0.7397887913
O   -2.0181104435  -0.6521747882   2.0616062747
O    4.0899336417  -2.2893515884  -0.2117986508
O    3.1669294656   2.2475551919   0.0677668764
N   -2.4119086582   1.4099783268  -0.4622524183
N   -0.8022751095   1.2247788062   1.6305405809
N    0.2009734800  -0.8774123547   1.7153966728
N    2.1510932768  -1.5883585807   0.7771047163
N    1.6913293586   0.7216734470   0.9252461735
C   -1.7535350733  -2.8406085548  -0.6651107933
C   -2.6818704220  -3.9861125855  -1.0177039323
C   -2.5245741295  -3.5936339885   0.3955422575
C   -2.1892935085  -1.4676698567  -0.9755921790
C   -1.1714380205  -0.4821465854  -1.4332433744
C   -1.3411841154   0.9022926383  -1.2373943133
C   -0.0459964578  -0.9206793428  -2.1311345817
C   -0.4121258261   1.7935241142  -1.7578759148
C    0.8910408910  -0.0293839878  -2.6256377906
C    0.7020477603   1.3304449037  -2.4407648955
C   -0.9510008253  -0.1344007832   1.8156900202
C    1.4011314280  -0.5546612351   1.1058163203
C    3.2910397055  -1.3045549406   0.1617353625
C    2.8320786435   0.9896550676   0.2957218154
C    3.6964112637  -0.0065450470  -0.1223532972
C    3.6972605674  -3.6361367632   0.0432883516
C    2.3099609873   3.2913617324   0.5238475585
H   -0.6957870035  -3.0526889186  -0.7172053768
H   -3.6034807784  -3.7309669216  -1.5242223144
H   -2.2039232838  -4.8911883686  -1.3667448481
H   -1.9337527629  -4.2216359845   1.0482337324
H   -3.3358631836  -3.0665052166   0.8786850917
H    0.0939498839  -1.9764163599  -2.3174431669
H   -0.5645299233   2.8570799510  -1.6424982060
H   -3.2045975756   0.7747884316  -0.3857851823
H    1.7532389447  -0.3966909775  -3.1640019831
H    1.4145722945   2.0399774639  -2.8387677209
H    0.0564430475  -1.8685482302   1.8602112977
H    4.6246342555   0.2114479462  -0.6295520706
H    2.7641451979  -3.8858384635  -0.4607494700
H    3.5950452323  -3.8313567162   1.1100482032
H    4.4957869726  -4.2536948331  -0.3579026257
H    2.8153072246   4.2187533019   0.2701771449
H    2.1606992105   3.2511983437   1.6026724596
H    1.3453684546   3.2711547867   0.0169781638
H    0.1521655269   1.5300141203   1.3801612219
*