! 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   -2.0252782122   2.3199394403   0.4813645743
O   -3.0884064534  -1.2627160240  -0.8007014963
O   -3.2843272571   2.3814670942   1.1786578715
O   -1.3483078330   3.5323772752   0.0845996827
O   -2.1901432747  -0.1902604961   2.1254718496
O    3.7582858815  -2.5268851615   0.1246816534
O    3.2350659208   2.0780023934  -0.0887864775
N   -2.2731785012   1.3626422471  -0.8485098889
N   -0.8747369544   1.5208774785   1.3951520583
N    0.0160935215  -0.5831229563   1.8683091051
N    1.8952167232  -1.5555618002   1.0253063531
N    1.6313841563   0.7869089971   0.9107268998
C   -1.4148864988  -2.8237114627  -0.2530422337
C   -2.2927441207  -4.0503685080  -0.3896455416
C   -2.1724757060  -3.3966291089   0.9270438326
C   -1.9008077822  -1.5515625194  -0.8200315808
C   -0.9105772170  -0.6119540918  -1.4138379538
C   -1.1425941958   0.7763810097  -1.4678681626
C    0.2574977594  -1.1125034694  -1.9900932653
C   -0.2227027625   1.6070798870  -2.0947747458
C    1.1786304580  -0.2780158244  -2.5990440045
C    0.9348366310   1.0848812200  -2.6500316636
C   -1.0954937986   0.2239023371   1.8155597687
C    1.2360995132  -0.4321194044   1.2306562259
C    3.0572662158  -1.4389142168   0.3961158543
C    2.7961691670   0.8866235592   0.2760454759
C    3.5789987045  -0.2180839726  -0.0107874922
C    3.2114767913  -3.8010808133   0.4556469865
C    2.4628472161   3.2335862200   0.2276634199
H   -0.3473171982  -2.9923282108  -0.2498125172
H   -3.2166123602  -3.9289595362  -0.9400561853
H   -1.7787305305  -4.9863353588  -0.5597390134
H   -1.5679774514  -3.8699970970   1.6894621534
H   -3.0098152638  -2.8221530635   1.2983257653
H    0.4442326464  -2.1774143582  -1.9904635523
H   -0.4176799851   2.6673866228  -2.1649304707
H   -3.0580191285   0.7256550491  -0.7262555657
H    2.0729057749  -0.6939542343  -3.0410340529
H    1.6376025793   1.7473310140  -3.1363717322
H   -0.1873929739  -1.5314707497   2.1571910487
H    4.5239551968  -0.1360981455  -0.5272115572
H    3.0836220540  -3.9196936234   1.5307906380
H    3.9325969094  -4.5304074863   0.0979525143
H    2.2558661566  -3.9699552471  -0.0411034430
H    3.0387059890   4.0800011049  -0.1352700647
H    2.3147054083   3.3392245227   1.3021999209
H    1.4966682364   3.2264202718  -0.2774298087
H    0.1040704126   1.7464749157   1.1612521226
*