! 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
I    4.5618840674  -0.7319690766  -1.9074677412
S    0.4659293867   1.4247665839   1.4401046162
O    0.1275747655   1.1530676797   2.8246398488
O    1.2884778987   2.5682169835   1.1130061921
O   -0.0920109424  -2.1814470345   3.1180653058
O   -1.5057984415  -1.2188783219   1.6751291328
O   -0.1548242907   1.7585643880  -1.4207904926
O   -6.8051172553   0.4203263686  -1.3743551452
N   -1.0021455196   1.5618030369   0.6776713719
N   -2.3833270334   1.4822019902  -1.1890393953
N   -3.5735833789   1.0971919030   0.7690996324
N   -4.5952309623   0.9628290461  -1.3419714869
N   -5.8306075531   0.4972060004   0.6168548504
C    1.2235074690  -0.0292399031   0.7556577317
C    0.8143169817  -1.2974061129   1.1652259682
C    2.2928525212   0.1461035253  -0.1072666392
C    1.5103106768  -2.3985990848   0.6894659928
C    2.9563766620  -0.9740258834  -0.5862191078
C    2.5722053343  -2.2445581333  -0.1895337700
C   -0.3942028577  -1.5354786056   2.0122155194
C   -1.1061451205   1.6118051515  -0.6842121455
C   -3.5533403017   1.1711446206  -0.5491176263
C   -4.7360059429   0.7307995546   1.3124462571
C   -5.7015455402   0.6412930905  -0.7016387515
C   -1.1771493423  -2.5347024849   3.9838114311
C   -4.7655681472   0.5894590700   2.7893631617
C   -6.7859680928   0.5241653311  -2.7985964640
H    2.6071894060   1.1389710939  -0.3933457228
H   -1.8583962876   1.3219456964   1.2073673693
H    1.2181889977  -3.3962821749   0.9876004496
H    3.0872952910  -3.1229544315  -0.5517071736
H   -2.4381040512   1.5264157097  -2.1987538836
H   -0.7239854299  -3.0127203932   4.8462152585
H   -1.8567938769  -3.2318345644   3.4960703640
H   -3.9593315037  -0.0685947990   3.1149209121
H   -4.5947485310   1.5597540634   3.2580368711
H   -5.7159173228   0.1946512673   3.1355492061
H   -7.7977397025   0.2969489156  -3.1206067772
H   -6.5219568085   1.5299552802  -3.1218215928
H   -6.0969406310  -0.1938858605  -3.2407723964
H   -1.7273897408  -1.6517163876   4.3064486474
*