! 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   -2.3396200418   0.5685078202  -1.0588928504
O    4.8124490956  -0.3754262845  -0.4493427125
O   -2.5805152891   0.0880197895  -2.4011712150
O   -2.9827109695   1.7858819484  -0.6027622279
O    1.2960906937   2.4898250445   0.0136187715
O   -0.0312757216  -1.2130641851  -1.4523672863
O   -3.5191394057   1.3814369467   2.6927951150
O   -1.3967922039   1.3669665206   1.9833088206
N    3.2997699721   1.3163757308  -0.1121324666
N    1.5118702674   0.2746354027  -0.7070247707
N   -0.7069409788   0.8805259803  -0.8847642844
N    2.5375856604  -0.6286554095  -0.8644858137
C   -2.6976180718  -0.7323339634   0.0868557637
C    3.5753800139   0.0345111470  -0.4994516067
C   -2.8281182833  -0.4575725042   1.4494172195
C    1.9551667216   1.4968564763  -0.2344725259
C    0.2243466171  -0.1064641141  -1.0495112518
C    5.0870723038  -1.7374626495  -0.8426087203
C   -2.9465032024  -1.9978238288  -0.4193670772
C    5.1305704498  -1.9117423969  -2.3460259848
C    4.2487143875   2.3029886785   0.3582282295
C   -3.2118552263  -1.4847450206   2.2991845625
C   -3.3112047600  -3.0168477651   0.4474813878
C   -3.4422542047  -2.7602016504   1.8014967051
C   -2.4928629008   0.8697712269   2.0479002950
C    5.4668998136  -3.3541446755  -2.6965988916
C   -3.3150011950   2.6299710011   3.3665039555
H   -0.4472451573   1.7596609021  -0.4334479860
H    4.3526479393  -2.4008779593  -0.3810775424
H    6.0587893413  -1.9510800233  -0.4011098239
H   -2.8680851311  -2.1976388320  -1.4777236994
H    4.1699235628  -1.6430304017  -2.7882198726
H    5.8813065347  -1.2401730336  -2.7679204355
H    3.7120484464   3.2203442482   0.5785372024
H    4.7392636571   1.9589795108   1.2651471253
H    4.9927312976   2.5098767992  -0.4066192983
H   -3.3185217156  -1.2976290367   3.3590395239
H   -3.4997583818  -4.0064766362   0.0561381227
H   -3.7300556890  -3.5517039879   2.4793067436
H    4.7177505909  -4.0450163636  -2.3066469614
H    5.5061562492  -3.4889326541  -3.7769594184
H    6.4357881091  -3.6509043113  -2.2919620877
H   -4.2712329738   2.8843705351   3.8121804682
H   -3.0228340061   3.4106891553   2.6656414937
H   -2.5622870182   2.5369606100   4.1478146096
*