! 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    0.0690356454  -2.8331918372  -0.0817105429
O   -0.5364931067  -3.3401882493  -1.3129382183
O   -1.2371164252  -1.9559543395   0.5416707181
O   -2.9348172923   1.2629922589   0.5788514650
O    2.7921877284  -2.0986121498   0.7253535223
O   -0.4643398997   1.9010666393  -2.8649649937
O    3.4760884670   4.1419357623  -1.8722907957
N   -4.0591038978  -0.6890491535   0.8248144874
N    0.9825739067  -1.4981220024  -0.5134625944
N   -0.0398223050  -1.6321899928   2.4672452957
N    2.7828344972  -0.0594607349  -0.2415331027
N    1.1233273518   0.9072857409  -1.5533763944
N    3.1293507034   2.0394728745  -1.0438659656
C   -1.0618260683  -1.2991592797   1.7165805783
C   -1.9835546359  -0.3037122718   2.0330037140
C   -3.0428185773   0.1440195530   1.0747532522
C   -1.7774861622   0.3763220158   3.2220316658
C   -0.7120991827   0.0255326359   4.0398723574
C    0.1315244203  -0.9816655892   3.6161285479
C   -4.2344531271  -1.9831315440   1.4495083658
C   -5.0497900602  -0.3660287323  -0.1817096642
C    2.2142843763  -1.2800045667   0.0402636755
C    2.3116921666   1.0049478664  -0.9817458827
C    0.7159664006   1.9498576106  -2.2703983547
C    2.7088657428   3.0707901355  -1.7629052210
C    1.4848146926   3.0897407366  -2.4211075275
C   -1.2815405111   0.7467082816  -2.6876594541
C    4.7329379142   4.1670834751  -1.1994975835
H   -2.4497200748   1.1733009282   3.5116928696
H    0.5871325466  -0.7456934354  -1.0994751902
H    0.9830951811  -1.2814585301   4.2130844666
H   -3.6139780387  -2.0935828521   2.3338563796
H   -5.2717261162  -2.0880216293   1.7677643762
H   -4.0099540641  -2.7945642084   0.7562460768
H   -4.8078373507   0.5658926545  -0.6808409674
H   -6.0384058150  -0.2740030678   0.2696251048
H   -5.0896203501  -1.1595191794  -0.9292704714
H    3.7036878917   0.0713013176   0.1560854238
H    1.1544830053   3.9363889038  -3.0044247517
H   -0.7982570790  -0.1550636794  -3.0640774192
H   -2.1800442348   0.9296382367  -3.2699494400
H   -1.5627890259   0.6129352636  -1.6427342890
H    5.1701930172   5.1333587183  -1.4344399920
H    5.3960403540   3.3788043706  -1.5537443680
H    4.6136643191   4.0816410507  -0.1200414196
H   -0.5353380040   0.5319633751   4.9772067672
*