! 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    1.3189707689  -2.6812174712  -0.5452374894
O    0.2435556952  -3.2668476446  -1.3236815105
O    2.2667179150  -3.5428552510   0.1304533233
O    2.7097008406   1.0755227218  -0.3216350638
O    0.7840214608   2.0971524818   0.1374454414
O    2.2411024534  -1.3391982798   2.0276390182
O   -3.1768338380   0.1689145132  -0.6792631349
O   -2.8095596987   3.0534341713   2.9393618121
N    0.5292881327  -1.7195438847   0.5612045247
N    0.2938780519  -0.2354807815   2.3215252209
N   -1.4875945018  -0.0946718597   0.8384561802
N   -1.2659789143   1.3902189931   2.6568230859
C    2.2290895215  -1.5149707612  -1.5691713255
C    1.2960996959  -0.5701624314  -2.2653194117
C    0.8931771515   0.6785638964  -1.7644600314
C    0.7238122005  -1.0229642636  -3.4525823674
C   -0.0767796786   1.4130267617  -2.4475916082
C   -0.2131656614  -0.2711749163  -4.1409610488
C   -0.6233855636   0.9505150780  -3.6311127690
C    1.4358094197   1.3450349987  -0.5467022807
C    1.1103502488  -1.1194691890   1.6497836138
C   -0.8731812276   0.3774502209   1.9089510275
C   -2.5560620913   0.5725504103   0.4164569089
C   -2.3520301032   2.0272049249   2.2421190596
C   -3.0480851706   1.6756199707   1.0908439546
C    3.3441566114   1.7183053380   0.7882116581
C   -2.7001098926  -0.9932061452  -1.3539537364
C   -2.1219270596   3.4508249619   4.1234211124
H    2.7590252962  -2.1433677601  -2.2882437112
H    2.9743087812  -1.0524101890  -0.9284279731
H    1.0262924627  -1.9826490705  -3.8501631392
H   -0.4196416313  -1.3891808187   0.3159079515
H   -0.3923202992   2.3701650583  -2.0561037906
H   -0.6286368610  -0.6465246015  -5.0660895908
H   -1.3622183210   1.5440151652  -4.1514650749
H    0.7277273005   0.1848778428   3.1332506914
H   -3.9213100305   2.2157690215   0.7561101795
H    2.8547238155   1.4811005383   1.7310982978
H    4.3606130376   1.3389733317   0.8059580908
H    3.3633204331   2.7985326235   0.6520886465
H   -2.7781666416  -1.8807147026  -0.7256054298
H   -3.3430983769  -1.1159575466  -2.2207894433
H   -1.6729288923  -0.8713289776  -1.6959522466
H   -1.0982529811   3.7573897221   3.9118084407
H   -2.6761157397   4.3009474072   4.5111139773
H   -2.1148756160   2.6582058500   4.8707376439
*