! 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    0.6055043515  -0.7228523157  -0.8342530226
O   -0.2371343391  -1.7048785641  -1.4957794306
O    1.7363565398  -1.1874162970  -0.0520154670
O    3.8098612339   0.9903892234  -0.9275375999
O    4.9084829435  -0.9476647951  -0.8529873828
O    1.0595115817   1.5653591717   1.0332629003
O   -4.4370799692  -1.4711532126   1.0335403338
O   -4.6503079662   1.3796666049   4.6896940794
N   -0.4560158562   0.1286402474   0.1309407916
N   -0.9786254103   1.4246987549   1.9871743533
N   -2.7127078295  -0.0343999958   1.4714633418
N   -2.8106873753   1.4132911695   3.3327223013
C    1.1747014163   0.4749472097  -2.0401630581
C    2.1150294049  -0.2114623545  -2.9872816823
C    3.4430006999  -0.5370975421  -2.6736044338
C    1.6005361979  -0.6165524213  -4.2150105790
C    4.2127301972  -1.2446756492  -3.5935875400
C    2.3818163147  -1.2968651019  -5.1355767328
C    3.6944382735  -1.6122297692  -4.8238986102
C    4.1164318098  -0.2066280094  -1.3860601579
C   -0.0439581940   1.0607609677   1.0481561143
C   -2.2245551097   0.9020793910   2.2662892750
C   -3.9083123579  -0.5228498988   1.7877786951
C   -4.0047957881   0.9204997010   3.6310486717
C   -4.6242812667  -0.0739010114   2.8833123249
C    4.3517647517   1.3723324360   0.3387634699
C   -3.6898541828  -1.9720553315  -0.0732522950
C   -4.0390102454   2.3872955175   5.4925437015
H    1.6121448322   1.3071563192  -1.4962343474
H    0.2841035622   0.8293252931  -2.5583759802
H    0.5714168907  -0.3860258964  -4.4579303028
H   -1.4031955014  -0.2605490958   0.2516249322
H    5.2350455276  -1.5001875614  -3.3500443145
H    1.9606608002  -1.5863725713  -6.0886463176
H    4.3136539923  -2.1464711228  -5.5312852748
H   -0.6640002166   2.1417549199   2.6275541342
H   -5.5939611732  -0.4726540552   3.1421324148
H    3.9473082949   2.3562924347   0.5515979366
H    4.0527884426   0.6799579812   1.1239789464
H    5.4386904052   1.4310167792   0.2981874202
H   -2.7546366206  -2.4302769622   0.2489040998
H   -4.3153447907  -2.7347190608  -0.5282151638
H   -3.4894728378  -1.1947954157  -0.8107531461
H   -3.8653281841   3.3025344424   4.9278878973
H   -4.7446145032   2.5902001502   6.2931903420
H   -3.0987851715   2.0445137667   5.9230552460
*