! 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   -2.2350202061   0.9927028819  -1.4272112843
O   -2.9017304524   2.2482717497  -1.6837628017
O   -2.1921322522  -0.0143977440  -2.4630105508
O   -1.1355641956   2.6717775206   0.6949150234
O    4.9008552553  -0.2552394234   1.5118023538
O    2.6677203182  -1.2146168894  -2.4397302855
N   -4.0303630097   0.6754692531   0.6484646829
N   -0.6520286407   1.2570251089  -1.0138050600
N   -4.2197887239   0.0237897363   1.7822776786
N   -0.2588725120  -1.6953079398   1.7102278778
N   -0.5805599308  -1.8679132349  -0.4596658335
N    0.6887734173  -2.3640174033   1.1106798461
N    0.9538523264   1.8271375754   0.5708251932
N    0.5230336360  -2.4763983039  -0.1739444017
N    2.9316311864   0.8051697888   1.0384644161
N    1.8046377325   0.3193416103  -0.9781101063
C   -2.8777765460   0.2999500932   0.0569011509
C   -2.2929402326  -0.6626339278   0.8636604422
C   -3.1855113494  -0.7793362026   1.9334612046
C   -1.0515442054  -1.3891210848   0.7010751941
C   -5.0073589303   1.6664657060   0.2348557202
C   -0.3309629978   1.9726143298   0.1168599169
C    1.9369655628   0.9370177416   0.1820675337
C    1.8250922000  -2.9271677922   1.8063709459
C    3.8771912185  -0.0617003587   0.6989145274
C    2.7535465018  -0.5570993087  -1.2991026775
C    3.8427175965  -0.7978824575  -0.4791008930
C    4.9598049225   0.4700837479   2.7389330665
C    1.5655705453  -0.9630779083  -3.3100402720
H   -3.1117985615  -1.4301888355   2.7896189512
H    0.0800903892   0.6575894736  -1.4240278483
H   -4.6010572809   2.6699288953   0.3223840979
H   -5.8576391482   1.5680276251   0.8999033155
H   -5.3374846507   1.4866945798  -0.7832254750
H    2.3457997200  -2.1477055420   2.3552207396
H    2.4888526475  -3.3707794034   1.0728244072
H    1.4867622415  -3.6901805709   2.5020339622
H    4.6137967020  -1.5078593456  -0.7392975795
H    5.0086547622   1.5449509200   2.5697175270
H    5.8733715157   0.1432696300   3.2271252885
H    4.1098390749   0.2433176465   3.3819152118
H    1.5338729440   0.0787110412  -3.6285111953
H    0.6160415890  -1.2393862279  -2.8515447846
H    1.7303241425  -1.5933623263  -4.1791540118
H    1.1428642686   2.3231737070   1.4321844145
*