! 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    1.6598523249  -0.6556461571   1.5803967118
O    1.6497056745   0.6737180450   2.1471826706
O    2.0297638878  -1.7870269394   2.3988809716
O    2.6450775225   2.5819356059  -1.4834596562
O    0.8228245846   1.6546840337  -0.5632638966
O    0.5507018480  -2.9012091998   0.0644791809
O   -3.0986075521   2.1063083806   1.1410501404
O   -5.7735038963  -0.8196708437  -1.2673313055
N    3.6506991357  -1.5324119976  -0.1348998060
N    0.1326996397  -0.8709222929   0.9860098638
N    4.3606905712  -1.1571019763  -1.1873505966
N   -1.5019851782  -2.0063579618  -0.2112786514
N   -2.2728410646   0.0741554358   0.4858381636
N   -3.6336179807  -1.4219308454  -0.7326617420
C    2.7008314435  -0.6248199237   0.1617457944
C    2.8197442024   0.4070415986  -0.7556808966
C    3.8820411868   0.0093733631  -1.5707724456
C    3.9955469842  -2.7821538666   0.5207023521
C    1.9795600706   1.6004042551  -0.9027205631
C   -0.2195594493  -1.9850424408   0.2702544792
C    1.9565589498   3.8233348600  -1.7304020251
C   -2.5094962851  -1.0652158274  -0.1404813590
C    1.8555071578   4.6763470857  -0.4881418199
C   -3.2723018422   0.9518494668   0.5218312875
C   -4.6176185386  -0.5346161353  -0.6921140944
C   -4.4992998142   0.7002929620  -0.0667253599
C   -1.8422360435   2.3836225525   1.7579268941
C   -5.9367817984  -2.0830357397  -1.9080831689
H    4.2944731871   0.5157821315  -2.4280827408
H   -0.5213836291  -0.0761631507   0.9969929605
H    4.7069494036  -3.2867409878  -0.1234705376
H    3.1194762750  -3.4091045751   0.6423356947
H    4.4601940964  -2.5991626480   1.4854773535
H    0.9748988596   3.6255577631  -2.1623412950
H    2.5623976642   4.3186307534  -2.4859223218
H    2.8371682792   4.8622921958  -0.0522806684
H    1.4262759724   5.6404460931  -0.7616475572
H    1.2143003198   4.2323622905   0.2721198984
H   -5.3101594801   1.4130863500  -0.0379024114
H   -1.6028574080   1.6541342071   2.5319541142
H   -1.0375055153   2.4252085570   1.0248039994
H   -1.9517513776   3.3616732249   2.2179224717
H   -6.9519723633  -2.0852833434  -2.2946696493
H   -5.2391342910  -2.2088285746  -2.7353041355
H   -5.8188915342  -2.9085423940  -1.2070796451
H   -1.7365294968  -2.8486384303  -0.7197275423
*