! 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    1.2871871287  -2.6943916930  -0.5375469530
O    0.2156770133  -3.2901659935  -1.3145512519
O    2.2351444689  -3.5511861963   0.1444213273
O    2.9027253320   1.0814838124  -0.4304224022
O    1.0242891307   2.0271351682   0.3101247639
O    2.2164738805  -1.2649931202   1.9761451178
O   -3.2692331869   0.0554804858  -0.6690232249
O   -2.8429052023   3.1082605905   2.8014400198
N    0.4870278005  -1.7323563540   0.5617159308
N    0.2346236942  -0.2307718696   2.3066037189
N   -1.5584247332  -0.1396201289   0.8348065419
N   -1.3126470740   1.4221448797   2.5836852534
C    2.1963230891  -1.5308809884  -1.5689608961
C    1.2621836153  -0.5486250904  -2.2071959048
C    0.9353949976   0.7005488092  -1.6576183730
C    0.5968556035  -0.9596590049  -3.3602872273
C   -0.0709884743   1.4698825190  -2.2403254700
C   -0.3718038079  -0.1696756324  -3.9572959429
C   -0.7209035280   1.0436732020  -3.3849138431
C    1.6046751037   1.3246168433  -0.4821706540
C    1.0679858467  -1.0922204071   1.6264207598
C   -0.9304294132   0.3760882588   1.8769277207
C   -2.6328034927   0.5086653943   0.3980282309
C   -2.4002086128   2.0448337330   2.1517251051
C   -3.1133561515   1.6425661819   1.0275592648
C    3.6466152221   1.6525366626   0.6508690707
C   -2.7886665999  -1.1255050147  -1.3067619434
C   -2.1281301125   3.5730625967   3.9438081166
H    2.6883070688  -2.1583450847  -2.3153334008
H    2.9714154818  -1.1002450187  -0.9411983344
H    0.8435992536  -1.9168957549  -3.7997653847
H   -0.4756564528  -1.4390671982   0.3273122446
H   -0.3330972634   2.4231491964  -1.8022882534
H   -0.8648491672  -0.5122572594  -4.8566869599
H   -1.4903477948   1.6602264088  -3.8285256309
H    0.6795510833   0.2268080166   3.0917493499
H   -3.9884512670   2.1709159606   0.6791928800
H    4.6653250976   1.2997219689   0.5248139093
H    3.6325180905   2.7405877056   0.6034778881
H    3.2685744992   1.3242359913   1.6176748268
H   -2.8672338361  -1.9939004364  -0.6521758626
H   -3.4281046553  -1.2759440757  -2.1718444599
H   -1.7609236522  -1.0121409787  -1.6491179790
H   -2.1219319659   2.8335763106   4.7437942272
H   -1.1031480930   3.8455382157   3.6953551395
H   -2.6607742166   4.4579157099   4.2807495136
*