! 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    1.7673942447   0.8628523501   2.3042520229
O    2.7141712582   1.9379663569   2.4708384858
O    1.3225829546   0.1168039978   3.4599668453
O    3.8349952618   0.0166331853  -1.1682692265
O    1.2829047308   2.4607754094  -0.1547893145
O   -4.1384548785  -0.8981344114  -2.0953581753
O   -3.1490239258  -1.1462040120   2.4304859730
N    2.4093725438  -0.1534839843   1.1751850781
N    2.4308106288   0.6362939173  -2.8102831986
N    0.3418753268   1.4062738264   1.6277286751
N   -0.8509373220   1.7383051757  -0.3408708661
N   -2.5163162450   0.4517412265  -1.2154110359
N   -2.0174538034   0.3227728103   1.0876856043
C    1.5729042424  -0.9496195346   0.3628156096
C    1.6597653834  -0.8730382458  -1.0378724316
C    2.7093448754  -0.0219528074  -1.6773381901
C    0.6443263882  -1.8003627269   0.9522493491
C    0.8362847500  -1.6949009399  -1.8036203694
C   -0.2026794719  -2.5665797449   0.1679038813
C   -0.1031620941  -2.5237593768  -1.2133079945
C    3.5065704796   1.3720736434  -3.4514277350
C    1.1029939578   0.9973993969  -3.2685623491
C    0.3277912550   1.9058306929   0.3441439498
C   -1.8383399380   0.7864763847  -0.1362662882
C   -3.4371022584  -0.4889577122  -1.0524501214
C   -2.9403763121  -0.6239332326   1.2343558236
C   -3.7013514117  -1.0846708647   0.1745249766
C   -3.8503284933  -0.3529037864  -3.3813014510
C   -2.3775152610  -0.6852053771   3.5371596843
H    3.2209697199   0.2323068301   0.6959308156
H    0.5955397390  -1.8887126697   2.0284364696
H    0.9286883886  -1.6916175421  -2.8815201228
H   -0.9238366579  -3.2172714450   0.6435647177
H   -0.7412697574  -3.1407739841  -1.8302470317
H   -0.5182325168   0.9262035624   1.9315315186
H    3.2192874534   1.5804727552  -4.4795524204
H    4.4245877715   0.7912175958  -3.4697872724
H    3.7012988185   2.3226390769  -2.9507962829
H    0.9959041897   2.0832781810  -3.2583131734
H    0.9364858604   0.6509096318  -4.2881953476
H    0.3270716193   0.5748858284  -2.6415529622
H   -4.4489179331  -1.8549040949   0.2939694985
H   -4.5149038967  -0.8650891624  -4.0711457135
H   -2.8174331307  -0.5385801069  -3.6744273743
H   -4.0495039947   0.7172991537  -3.4197579752
H   -2.7576120253  -1.2193410392   4.4030793357
H   -2.4971584541   0.3857149061   3.6983258537
H   -1.3202171493  -0.9238447585   3.4187274749
H   -0.8344066316   2.1256569704  -1.2752137400
*