! 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   -1.7559098076  -0.4205443333  -1.9809580619
S   -3.6077070697   1.3252938249   1.4521042048
O   -2.4564575359  -1.5516364980  -2.5511911075
O   -1.4040135019   0.6899724370  -2.8386699633
O   -1.1600407993   2.6963089017   1.4417482151
O   -1.2746438152  -2.5084351641   0.0184928843
O   -0.2150905663   1.8233285154  -0.3930297563
O    5.0819631319  -1.0674252683   1.8687362655
N   -0.3216345043  -0.9395934607  -1.3201118467
N    0.9001565393  -2.0121387200   0.3471769382
N    2.1833816022  -0.3895544205  -0.7121851474
N    2.9894721432  -1.5890823460   1.1418830074
N    4.3200597527   0.0763522070   0.1270166237
C   -2.7141047829   0.1300432642  -0.6023637145
C   -2.3623569512   1.1062827640   0.3003199060
C   -3.9869456096  -0.4312515300  -0.3574629242
C   -4.5830493192   0.1370795509   0.7281095159
C   -0.3038788214  -1.8601150049  -0.3069310459
C   -1.1277704837   1.8984322849   0.3888690270
C    2.0623808685  -1.2958721846   0.2407564637
C    3.3349222996   0.2860857442  -0.7234342668
C    4.0907797790  -0.8737244475   1.0321669613
C    3.4918640199   1.3249085650  -1.7714668649
C   -0.0130307356   3.5177185790   1.6788899009
C    4.9415892728  -2.0450263265   2.9002646985
H   -4.4403862031  -1.2120253665  -0.9471562803
H    0.5177932798  -0.3529285242  -1.4462119239
H   -5.5541974938  -0.0973970546   1.1367760937
H    4.4127613865   1.8856876525  -1.6428991728
H    3.4999557734   0.8567806974  -2.7570655974
H    2.6442933658   2.0100361080  -1.7505487258
H    0.1550487041   4.2083301931   0.8537801502
H   -0.2323878886   4.0790309867   2.5814842952
H    0.8776278939   2.9108017107   1.8363398447
H    5.8761863583  -2.0218779811   3.4526336975
H    4.7903563022  -3.0416632623   2.4885312349
H    4.1200409456  -1.7992852588   3.5716956550
H    0.8777607967  -2.6978550685   1.0915658235
*