! 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    1.7111954684  -0.0621173920  -1.6384888981
S    3.4915857439  -1.6688001193   1.8483813769
O    1.8172795349  -1.2414611989  -2.4687074722
O    2.2173265701   1.1905176574  -2.1539112529
O   -5.0655635882  -0.8763339843   0.7850186040
O    1.3450456637   2.3602011214   0.2566312760
O   -0.3058001948  -1.8453114372  -0.4607696026
O   -2.0355304923   1.9109403882  -1.1752920383
O    0.8512867468   1.9158840076   2.3866207800
N    0.0945512618   0.2255119386  -1.3074593921
N   -1.9826584439  -0.3150089459  -0.4569797238
N   -3.8197511488   0.7790016964  -0.2040154381
N   -2.8585603979  -1.1944929423   0.1373510085
C    2.3614471790  -0.4245859465  -0.0438994354
C    3.0986436491  -1.5577280713   0.1822983986
C    2.0987175777   0.3395731835   1.1475605524
C    2.6524237061  -0.2467586621   2.2428122100
C   -0.6897991640  -0.7368009473  -0.7319925935
C    3.5598469961  -2.6558964786  -0.7143294942
C   -2.5517121847   0.9261598151  -0.6781001708
C   -3.9300333341  -0.4987317196   0.2671236861
C    1.3573872869   1.6073547434   1.3337746285
C   -4.8456997036   1.8000449375  -0.1886897506
C   -5.1346626831  -2.2197318098   1.2791209538
C    0.6522426143   3.6109655835   0.3242394577
H   -0.2854275380   1.1475511702  -1.5269105263
H    2.6192042499   0.1108845567   3.2605544498
H    2.7162240121  -3.2469884453  -1.0672463516
H    4.0966428378  -2.2732659263  -1.5790398996
H    4.2314720102  -3.3255273166  -0.1799264927
H   -4.4518906806   2.6915183993  -0.6662220748
H   -5.1258090287   2.0447918968   0.8326769167
H   -5.7206430770   1.4670525909  -0.7406501540
H   -4.4146410287  -2.3755736058   2.0815380195
H   -4.9584079751  -2.9376065426   0.4792245320
H   -6.1416719505  -2.3421550835   1.6637788652
H   -0.3954458967   3.4750081982   0.5883473944
H    0.7225445666   4.0405194920  -0.6701227473
H    1.1255707854   4.2796610463   1.0419625415
*