! 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    1.8630382919  -1.4698521024   1.2999976849
O    1.8604766038  -0.6137263658   2.4638087458
O    2.4405621253  -2.7896751039   1.3931383727
O    1.4240559912   2.7632423739  -0.7013136778
O    0.4572998916   1.3395196375   0.7245598191
O    0.7361234548  -2.7388137707  -1.0699990712
O   -2.8926741757   0.9644433793   2.4779056713
O   -4.9867771690   0.8002982236  -1.6566175136
N    3.6590332433  -1.0902660958  -0.7658925248
N    0.2788669045  -1.5832015584   0.8296266905
N    4.0657709332  -0.2074930892  -1.6671671299
N   -1.2840182130  -1.7501267328  -0.8860854425
N   -2.0944278927  -0.4260825126   0.8430507909
N   -3.1398389302  -0.4929877949  -1.2723496417
C    2.6324628380  -0.6116668784  -0.0395376726
C    2.3649173158   0.6700432239  -0.5046969618
C    3.3009377704   0.8543141292  -1.5268934607
C    4.3239353228  -2.3814392684  -0.7201874134
C    1.3178705527   1.6013898195  -0.0804101171
C   -0.0394971558  -2.0729797561  -0.4151431502
C    0.4231626202   3.7593493984  -0.4176748383
C   -2.2102702818  -0.8435743465  -0.4035637337
C    0.7549463249   4.9884294023  -1.2222251889
C   -2.9728534129   0.4854514597   1.2491314919
C   -4.0251772255   0.3964557749  -0.8441031821
C   -3.9894926315   0.9470701668   0.4308483485
C   -1.8435909159   0.5192168814   3.3356625436
C   -5.0443305385   0.2760738086  -2.9809712629
H    3.4392601414   1.7138967951  -2.1621557203
H   -0.3989445925  -0.9402188449   1.2656961371
H    5.0793792602  -2.3687910060  -1.4972687319
H    3.6206286691  -3.1828064300  -0.9222161401
H    4.8065046262  -2.5402218557   0.2388705723
H    0.4212351056   3.9811513729   0.6506404997
H   -0.5605159607   3.3687975462  -0.6846573630
H    1.7262491106   5.3997458414  -0.9480108648
H    0.7491340163   4.7853728777  -2.2929740448
H    0.0028409514   5.7514745034  -1.0239274712
H   -4.7077668528   1.6823427870   0.7622918293
H   -1.9996504510   1.0345150855   4.2791106415
H   -1.8893884444  -0.5559714519   3.5072156321
H   -0.8640928326   0.7916424525   2.9446388601
H   -5.1894992911  -0.8035702556  -2.9821491245
H   -5.9035766285   0.7514600972  -3.4455415925
H   -4.1488840032   0.5211236068  -3.5512155930
H   -1.4710781526  -2.0930314276  -1.8192152786
*