! 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   -1.5228885464   1.5333443195   1.1865183204
O   -0.9867196923   1.0569574765   2.4421347831
O   -2.0868585223   2.8608132724   1.1114657723
O   -1.4851882106   1.9532178772  -1.7139612180
O    3.7466950020   0.0177953720   1.1561549074
O    4.7907412746  -0.0608610036  -3.3654886361
N   -3.9449970612   0.6865791222   0.1484425460
N   -0.2688513158   1.3916326198   0.1169195727
N   -4.6576689929  -0.4017680975  -0.0758067808
N   -1.7439189245  -3.0748726640   1.6105967528
N   -0.2604856277  -1.5501342464   1.0558693206
N   -0.5163962298  -3.4699430313   1.8074994353
N    0.6622311856   1.3250438037  -2.0091363345
N    0.3803158267  -2.5837359413   1.4918155483
N    2.1974396427   0.6714191085  -0.3928425731
N    2.7214984337   0.6424546314  -2.6930663573
C   -2.7201315573   0.3760493906   0.6288027061
C   -2.6492455961  -1.0051942449   0.7166036453
C   -3.8997102032  -1.4279719265   0.2572973934
C   -1.5611207524  -1.8581327257   1.1361475594
C   -4.5424925371   1.9801776136  -0.1259275646
C   -0.4344560214   1.5849352644  -1.2279251358
C    1.9160587921   0.8577165504  -1.6697021512
C   -0.1666750326  -4.7574193113   2.3682603747
C    3.4132229116   0.2167384289  -0.1075481161
C    3.9294354159   0.1856091331  -2.3927390561
C    4.3493320899  -0.0543196952  -1.0898623653
C    2.7952308558   0.3159698524   2.1769570090
C    4.3952427398   0.1629291563  -4.7163641059
H   -4.2606342412  -2.4379342468   0.1488809164
H    0.6076418449   0.9513850943   0.4348350926
H   -3.8992145705   2.5760663870  -0.7632205250
H   -4.7523007564   2.5165666641   0.7952649908
H   -5.4758621673   1.7915878938  -0.6442239029
H    0.5828899866  -5.2331804944   1.7435977376
H   -1.0590407707  -5.3711602389   2.3983367871
H    0.2219189030  -4.6285278136   3.3749038967
H    5.3366597230  -0.4265112273  -0.8599054360
H    2.5055347898   1.3667194666   2.1635760541
H    3.2954494960   0.1000001411   3.1166476149
H    1.9096236790  -0.3129515957   2.0950077421
H    3.5433301572  -0.4562075792  -4.9953479357
H    5.2525374463  -0.1171882608  -5.3219498096
H    4.1553720731   1.2099276634  -4.8985311157
H    0.5084256551   1.4582753463  -2.9999836061
*