! 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   -2.3340611359  -1.6385108173  -0.4475162921
O   -1.3394615307   0.3789871827   1.3827828417
O   -2.1605832769  -2.4199885748   0.7635675450
O   -3.0310870077  -2.2323688393  -1.5710677977
O    0.9394923187   1.9942856090   0.4991163032
O   -1.3282724084   0.0469525963  -2.6713851701
O    2.6435933436  -1.8022757015   1.7939968708
O    5.1203050594   0.7333866880  -0.9736443684
N   -0.7774229141  -1.2745369163  -0.9074463291
N    0.8433515915  -0.0799077897  -2.0619457318
N    3.0234018213   0.3046681288  -1.5366827434
N    1.7079773095  -1.0466403160  -0.1348307275
N    3.9133127141  -0.5320273146   0.4851946500
C   -3.0961841825  -0.0980961933  -0.0712711167
C   -2.5188353288   0.7543178753   0.8814979582
C   -4.3102081342   0.2035459960  -0.6726574693
C   -3.2068883317   1.9148643184   1.2274083272
C   -0.5807839506   1.2647186495   2.2019357950
C   -4.9799531476   1.3618084020  -0.3219974093
C   -4.4245529541   2.2031920795   0.6309348324
C    0.0133562575   2.4355581774   1.4588354400
C   -0.4921621794  -0.4055016734  -1.9196831495
C    1.8895616190  -0.2802499914  -1.2048636516
C    1.4163318618   3.0665086391  -0.2787678814
C    2.7411818027  -1.1130316657   0.6830699727
C    3.9958729418   0.1428614495  -0.6465451010
C    1.4111018403  -2.4616506978   2.0930949061
C    6.2459725112   0.6202283575  -0.1017919462
H   -4.7349251603  -0.4616102204  -1.4106686738
H   -2.8131392921   2.5986419966   1.9655923279
H   -0.0198359122  -1.4805606056  -0.2407768506
H    0.2136293786   0.6453865452   2.6176722918
H   -1.1794640955   1.6308086032   3.0396298094
H   -5.9254127638   1.6018706608  -0.7864636346
H   -4.9420250144   3.1085936909   0.9178972467
H   -0.7678781070   3.0478115633   0.9897211039
H    0.4946130731   3.0759354848   2.2112857122
H    1.0340462136   0.5466657982  -2.8336729838
H    2.1668299946   2.6844905174  -0.9679714641
H    0.6159077553   3.5339057899  -0.8640520634
H    1.8832475282   3.8453201478   0.3358376769
H    1.1535821274  -3.1931668243   1.3282100237
H    0.5960386847  -1.7486914603   2.2155982358
H    1.5752022308  -2.9736148239   3.0362238205
H    6.5599929800  -0.4163073494   0.0101989615
H    6.0365286785   1.0468764446   0.8776031171
H    7.0401027427   1.1869875676  -0.5784029728
*