! 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    0.5714079863  -0.2963209023  -1.5236897826
O    0.9145883959   1.0842137823  -1.2213147794
O    0.2263816600  -0.6531019779  -2.8863154547
O    3.6906788876   2.2420927097  -0.1648256525
O    3.1951409012   0.4266826878   1.0307006775
O   -1.1467521784  -2.7314712078  -1.2055185807
O   -5.8958703534  -0.3464359698   3.0369744453
O   -2.2413353890   2.4000674587   2.2239485383
N   -0.6990394170  -0.6144641512  -0.5028535566
N   -2.5565939029  -1.7610376885   0.2680155506
N   -4.2240199146  -1.0661314918   1.6536936751
N   -2.3794625892   0.3432615362   1.2376383760
C    1.8967036709  -1.3684239090  -0.9597802546
C    3.1560391196  -0.9367538297  -1.6484345176
C    3.8938148714   0.1837469248  -1.2420436635
C    3.5409783880  -1.6168365377  -2.7975085925
C    5.0006308536   0.5852082025  -1.9843128164
C    4.6549705380  -1.2225068852  -3.5226541920
C    5.3862132358  -0.1188596068  -3.1146542388
C    3.5423401649   0.9389572611  -0.0074360909
C   -1.4399665173  -1.7634732432  -0.5337061737
C   -3.0686089622  -0.7750045791   1.0865975139
C   -4.7353162617  -0.1301833727   2.4420124320
C   -2.9003296825   1.2690395212   2.0365749014
C   -4.1102157152   1.0883554760   2.6822567757
C    3.4046237761   3.0724483301   0.9627171742
C   -6.5715123677  -1.5822955474   2.8141767179
C   -0.9870402320   2.5854968543   1.5699109633
H    1.6176483363  -2.3857823442  -1.2313814084
H    1.9358518542  -1.2944133908   0.1239255728
H    2.9636662440  -2.4714781465  -3.1253262328
H   -1.0140217166   0.1318315482   0.1369782783
H    5.5805588523   1.4438767618  -1.6750519310
H    4.9432985426  -1.7727215590  -4.4078591954
H    6.2545350403   0.2001876090  -3.6745386902
H   -3.1029240398  -2.6110164147   0.2239967810
H   -4.5381779092   1.8396009488   3.3293951325
H    2.3682923445   2.9608080571   1.2827815627
H    4.0685593614   2.8547440261   1.7985394247
H    3.5679823892   4.0926771361   0.6297080576
H   -5.9860571206  -2.4308096486   3.1663066263
H   -7.4908595011  -1.5197913923   3.3894475551
H   -6.8169200540  -1.7240249644   1.7623345267
H   -0.6303424560   3.5596902415   1.8921738210
H   -0.2630861090   1.8261759551   1.8673803826
H   -1.0967507045   2.5923851386   0.4854593343
*