! 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   -1.3802495234   1.0552718330  -1.3497245534
O   -2.1150295273   0.8934810582  -2.5868596134
O   -1.0284046264   2.3923714902  -0.9066316224
O    0.5328737979  -0.5021295658   1.4545755965
O   -0.8009158326  -1.7866122546  -1.8065139916
O   -6.0351509494  -0.8114439650  -1.7664057026
O    5.4411387643  -2.1518283873   0.7167407803
O    3.8500562481   2.1124639791  -0.1872108726
N    0.0782591052   0.2740063264  -1.4532264771
N   -0.0174818549   1.5908342699   2.1344000699
N   -5.5808914507  -1.3429578088   0.4161593032
N    1.4035419360  -1.6269849228  -1.3356323137
N    3.4165385760  -1.8926377415  -0.3131404712
N    2.6254168465   0.2776241580  -0.7969200930
C   -2.2590271381   0.2166191616  -0.0527876402
C   -1.7160805672   0.1051762421   1.2229995601
C   -3.5300710581  -0.2411306775  -0.3649788493
C   -4.3021775231  -0.8361066161   0.6295603744
C   -2.5034153993  -0.4942567191   2.1992071425
C   -0.2884936797   0.4001225381   1.5952129788
C   -3.7744885946  -0.9495281900   1.9146559843
C   -0.9831672469   2.6571855059   2.2962674102
C    1.3228227407   1.9163709266   2.5778100985
C    0.1591991668  -1.0910135935  -1.5466891827
C    2.5252988792  -1.0411336593  -0.7832048483
C   -6.3403284122  -1.3115799429  -0.7002984760
C    4.5019651460  -1.3589101767   0.2294591242
C    3.7077517615   0.7974629215  -0.2282230186
C    4.7070153428   0.0124597599   0.3203899377
C    5.2663628545  -3.5649500436   0.6353310362
C    2.8886858458   2.9383425005  -0.8380442860
H   -3.9072311339  -0.1431498587  -1.3688524400
H   -2.1172434209  -0.6070792726   3.2035554598
H   -4.3601066197  -1.4090761315   2.7008534065
H   -6.0109587045  -1.7947065865   1.2108784199
H   -1.9563702509   2.3876697532   1.8992806483
H   -0.6420906964   3.5547143686   1.7800551183
H   -1.1033395290   2.8970496357   3.3534542990
H    2.0042926612   1.0913721095   2.3997544573
H    1.6888842548   2.8012854278   2.0556688697
H    1.3201161420   2.1372901319   3.6460557125
H    1.4198458901  -2.6381124949  -1.3528295125
H   -7.3029993780  -1.8103262816  -0.5357610940
H    5.5917719832   0.4363495496   0.7719214388
H    5.1896962189  -3.9025383064  -0.3976352682
H    4.3885352364  -3.8956238967   1.1894546367
H    6.1561558551  -3.9956809544   1.0858862274
H    1.8944845693   2.8395882929  -0.4015257696
H    2.8362267258   2.7305526762  -1.9067331503
H    3.2291899710   3.9590763045  -0.6900308547
H    0.9353320726   0.7812742807  -1.1874240016
*