! 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   -1.5895293082  -1.4660051041  -0.1608980562
O   -0.1838814016  -1.0332372564   0.5758365946
O   -1.6258581686  -2.8717961652   0.1594190765
O   -1.5559234825  -1.0332497685  -1.5353435381
N    1.8969326517   2.3668505356  -0.0581322366
N   -0.1368951885   1.1601061314  -0.0983164046
N   -2.8109840426  -0.7459196313   0.6274773123
N   -0.0048335405   3.3335037889  -0.8632329068
C    2.6402108355  -1.2049180010   0.8969243181
C    3.3008763873  -1.8805083640  -0.3130850049
C    1.8930123566   0.0461113533   0.5319000356
C    2.3306331156  -2.4844928166  -1.3232959165
C    2.5322383277   1.2833673575   0.3621563773
C    0.5260208290   0.1042005581   0.3020155578
C    1.6363876544  -3.7418151671  -0.8220837773
C    0.5899878567   2.2575662458  -0.3206249655
C    3.9881808562   1.4382313467   0.6629953881
C   -1.4213873818   3.4660422838  -1.1082607453
C   -2.8839291909  -0.9855064071   2.0670881237
C   -3.2731104834   0.5760138257   0.2232490353
C   -2.1929552285   4.0478077139   0.0638842193
H    1.9841402300  -1.9120279586   1.4057464937
H    3.4181908588  -0.9587563487   1.6226918436
H    3.9695483656  -2.6659971999   0.0518140253
H    3.9412418066  -1.1541433658  -0.8207395981
H    1.5897293335  -1.7384184312  -1.6259979735
H    2.8851232654  -2.7283200004  -2.2330402928
H    0.9236986906  -4.1196824772  -1.5559580818
H    2.3626844654  -4.5343558761  -0.6312943051
H    1.0875605504  -3.5719942967   0.1033296643
H    4.2128489436   1.1441616758   1.6892233409
H    4.2992471715   2.4706628377   0.5262748945
H    4.6000124653   0.8106288139   0.0140141273
H    0.5580477003   4.1669872290  -0.9100627703
H   -1.5458422088   4.1061641160  -1.9815649864
H   -1.8177931452   2.4911779119  -1.3828577281
H   -3.9070775202  -0.7955056744   2.3828707982
H   -2.2200586263  -0.3229470279   2.6253682009
H   -2.6513666027  -2.0172330092   2.3120499536
H   -3.2282567729   0.6946040025  -0.8535279667
H   -4.3160554130   0.6554790313   0.5237850622
H   -2.7055617571   1.3699025183   0.7026445660
H   -3.2605673492   4.0665495438  -0.1582894612
H   -1.8772209536   5.0704827069   0.2733496142
H   -2.0479715329   3.4610143390   0.9712938729
*