! 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   -1.4756636682   0.5971030968  -1.6916160753
O   -2.1541987093   0.3787418991   2.0054975136
N   -1.9019389391  -0.1259058262  -0.2189360811
C    1.9650190653  -2.1094812731   0.1868368709
C    0.5790263132  -1.5579215176   0.5016660688
C    3.1078953904  -1.3560423807   0.8751840661
C   -0.5164395027  -2.1784527647  -0.3514668814
C    3.7113539423  -0.2163481786   0.0517765236
C   -1.8925258658  -1.5753124727  -0.1022388285
C    2.7711589026   0.9171771739  -0.3524084965
C    2.2183358090   1.7185990046   0.8176734676
C   -1.9258318796   0.7357218323   0.8519744937
C   -1.6487460793   2.0806476717   0.3779121048
C   -1.3843606870   2.1318178717  -0.9364862686
H    2.1243043338  -2.0941498079  -0.8974475100
H    1.9920887086  -3.1640384231   0.4743905322
H    0.5786479420  -0.4768818357   0.3510756738
H    0.3559350347  -1.7127036373   1.5621570881
H    3.9167103997  -2.0572423227   1.0952126581
H    2.7720114276  -0.9863776489   1.8494017460
H   -0.5898684435  -3.2521597410  -0.1608188395
H   -0.2554493522  -2.0789708179  -1.4101042979
H    4.1465982685  -0.6461882500  -0.8560895230
H    4.5505820353   0.2102267026   0.6112461188
H   -2.2358795367  -1.8014819902   0.9059360473
H   -2.6283944303  -1.9955050491  -0.7890408338
H    3.3203019773   1.5955098711  -1.0112238928
H    1.9489560624   0.5276609004  -0.9603153255
H    3.0250463855   2.1767426512   1.3937696243
H    1.5635080305   2.5196785676   0.4722999443
H    1.6360026395   1.1052734853   1.5071731950
H   -1.6432677006   2.9335614772   1.0391604325
H   -1.1487761413   3.0013663494  -1.5321733229
*