! 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   -2.2197442575   0.1957910000   1.0771420086
O   -0.9375502520   0.5818663198  -2.4437509236
N   -1.7943022672  -0.2727328796  -0.4950395964
C    1.1318658190  -1.1768809956   0.3883049095
C    0.5271075173  -2.4618864504  -0.1670975832
C    2.6556311161  -1.1942735821   0.3916584390
C   -0.9855675603  -2.6029518335  -0.0204312581
C    3.2805481044   0.0786238596   0.9566101043
C   -1.8441077467  -1.6767800111  -0.8719424711
C    2.9924700976   1.3352394872   0.1420646742
C    3.7010145166   2.5640774147   0.6911336324
C   -1.3101002493   0.7391805108  -1.2826146239
C   -1.3211889440   1.9742979483  -0.5162295648
C   -1.7742228703   1.8121944522   0.7370745710
H    0.7723784428  -1.0118753355   1.4098131409
H    0.7913259427  -0.3229542647  -0.1971690011
H    0.9855569701  -3.3117726439   0.3480254693
H    0.7990038959  -2.5683997146  -1.2222781751
H    3.0206747780  -1.3559786744  -0.6285032891
H    3.0021999726  -2.0519501900   0.9767321696
H   -1.2672786251  -2.5157645638   1.0339291512
H   -1.2691985172  -3.6165987337  -0.3135585003
H    4.3648513855  -0.0566474032   1.0217870880
H    2.9321696593   0.2265547335   1.9848411160
H   -2.8832591699  -2.0093368229  -0.8368061470
H   -1.5335691149  -1.7240054345  -1.9151335295
H    3.2968726486   1.1699970980  -0.8962529402
H    1.9163924939   1.5285163890   0.1153374560
H    3.3924198533   2.7728664053   1.7172267022
H    4.7843444906   2.4303339180   0.6951318664
H    3.4815704181   3.4515151645   0.0961047721
H   -0.9879688288   2.9134641262  -0.9300031295
H   -1.8833352363   2.5649506893   1.5036355913
*