! 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   -2.4426794144   0.5950494965  -0.9531152634
O    4.7269018113  -0.2300979544  -0.3859204602
O   -2.7117931136   0.1875987269  -2.3144994386
O   -3.0995688469   1.7691233812  -0.4105874063
O    1.1780850684   2.6058460997  -0.0018998747
O   -0.0985171408  -1.1286460402  -1.4280335424
O   -1.5520492883   1.1968613752   2.0260213344
O   -3.5948623692   1.1462331761   2.9350256316
N    3.1953421595   1.4527181085  -0.0958800762
N    1.4245521131   0.3856778053  -0.6949373992
N   -0.8119655037   0.9376737049  -0.8121742136
N    2.4608482001  -0.5085094295  -0.8335432208
C   -2.7468361732  -0.7860961185   0.1158449487
C    3.4878373347   0.1682880204  -0.4627401660
C   -2.9206704366  -0.6124292643   1.4909499452
C    1.8507679877   1.6167585495  -0.2325892891
C    0.1391230718  -0.0212019266  -1.0171132313
C    5.0157803479  -1.6062088237  -0.7148712849
C   -2.9348844422  -2.0244203113  -0.4787782879
C    5.0996698365  -1.8438076772  -2.2074228265
C    4.1286097996   2.4538297125   0.3752786281
C   -3.2899631259  -1.7099137049   2.2558501153
C   -3.2766475451  -3.1145173056   0.3061664293
C   -3.4535944768  -2.9569035025   1.6700131961
C   -2.7486087678   0.6823653125   2.2138695347
C    5.4593263184  -3.2964204184  -2.4852291371
C   -1.2715036264   2.4590597653   2.6429776612
H   -0.5557099912   1.8389008817  -0.4057258317
H    4.2714611276  -2.2526706179  -0.2453517417
H    5.9761348763  -1.7969321066  -0.2393720684
H   -2.8277485114  -2.1491352071  -1.5457416229
H    4.1484388358  -1.6045955243  -2.6853478041
H    5.8548798021  -1.1832598120  -2.6384322210
H    3.5814888539   3.3706417409   0.5705457282
H    4.6051242902   2.1281490013   1.2963061113
H    4.8845129534   2.6534486533  -0.3795824026
H   -3.4364507259  -1.5951264163   3.3212597416
H   -3.4147995409  -4.0810849243  -0.1571433492
H   -3.7277509368  -3.8029290162   2.2845473292
H    4.7071651178  -3.9779741049  -2.0851391829
H    5.5295076877  -3.4780528758  -3.5569027516
H    6.4196327282  -3.5638767576  -2.0419454041
H   -1.9593974321   3.2284684545   2.2952370816
H   -0.2601632844   2.7168659223   2.3465700022
H   -1.3216103885   2.3849212270   3.7280303520
*