! 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    1.8812332083  -1.6397936600   1.0923985228
O    1.8605723143  -1.0320641281   2.4025369599
O    2.3927398669  -2.9819066022   0.9460871229
O    1.4285320057   2.7884229213  -0.4365711956
O    0.6371728857   1.2950651457   1.0329481533
O    0.8401255393  -2.3254615537  -1.5377479218
O   -2.8957412160   0.5979472689   2.5770003399
O   -4.8943136164   1.2592199097  -1.5581362783
N    3.8151059219  -0.9548068028  -0.7545988751
N    0.3209419277  -1.5742726196   0.5403355424
N    4.2655873266   0.0451407180  -1.4999762810
N   -1.1775743335  -1.3628916363  -1.2263562864
N   -2.0372092630  -0.4132632959   0.7125585188
N   -3.0395183682  -0.0677489604  -1.3962943293
C    2.7453182721  -0.5825407352  -0.0297618688
C    2.4912378087   0.7500986561  -0.3297267935
C    3.4813023161   1.0746670696  -1.2629417889
C    4.4772281813  -2.2437619241  -0.8609690492
C    1.4222165122   1.6145304164   0.1729681405
C    0.0462023259  -1.7955679214  -0.7877859917
C    0.4032450743   3.7386740660  -0.0917786287
C   -2.1224201632  -0.5758689256  -0.5952086321
C   -0.9095873209   3.4313185705  -0.7738203078
C   -2.9425771408   0.3824246242   1.2744775459
C   -3.9460653875   0.7096019201  -0.8192363168
C   -3.9479794299   0.9899857639   0.5418511997
C   -1.8836089813  -0.0421023571   3.3521524131
C   -4.9141066857   1.0086204905  -2.9618129219
H    3.6514056396   2.0152608044  -1.7607765313
H   -0.3691089772  -1.0280525894   1.0778212232
H    3.8009537995  -2.9900820581  -1.2660838810
H    4.8597367265  -2.5688556948   0.1011355803
H    5.3086550943  -2.1103328596  -1.5434042021
H    0.7967948338   4.6940510899  -0.4323958668
H    0.2890580900   3.7902050354   0.9913785345
H   -1.3571828785   2.5055607834  -0.4133135566
H   -1.6119707706   4.2381905171  -0.5642849660
H   -0.7913091268   3.3647551231  -1.8552096354
H   -4.6859907099   1.6329774987   0.9981032310
H   -0.8866233506   0.2898845621   3.0635499974
H   -2.0684591804   0.2571461568   4.3797781237
H   -1.9481822308  -1.1277653562   3.2824554999
H   -5.7594314534   1.5719984505  -3.3465156815
H   -4.0024925058   1.3559204038  -3.4468959161
H   -5.0594460870  -0.0486485581  -3.1805588391
H   -1.3307700900  -1.5007115513  -2.2170356318
*