! 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   -2.5731127320  -0.3110582358   1.5380039913
F    0.1941616454   3.0494937856   1.8806133175
F    0.2438667471   4.4217796858   0.2122422699
F    6.3961516571  -1.5858739830  -1.7862660004
F    5.7883031115  -2.0776842210   0.2283518299
O   -2.8049180886   1.1053909179   1.3170537447
O   -3.0757892471  -0.9396109144   2.7398692479
O   -3.1253214236   1.4705240330  -2.0645746249
O   -1.1900104283   0.7104699547  -1.2404291772
O   -0.8627020548  -2.7223818606   1.5839331879
O    1.7466566173   2.8722543597   0.2841095032
O    4.9835640138  -0.2789103007  -0.8089176986
N   -0.9131185552  -0.4563096653   1.5002840346
N    1.0321291737  -1.6366461657   1.0191260468
N    1.3684014634   0.6439226888   0.6802210364
N    3.0051318659  -0.9544463689   0.1235315049
C   -3.1722171614  -1.2185568898   0.1364204099
C   -3.1185882942  -0.6704147589  -1.1473029363
C   -3.7955137169  -2.4335867836   0.3704332327
C   -3.7065928839  -1.3663019386  -2.1934272237
C   -4.3570276738  -3.1272796445  -0.6911890224
C   -4.3139714278  -2.5939579537  -1.9676179843
C   -2.3681051068   0.5789435485  -1.4653327240
C   -0.2950052696  -1.6704356783   1.3832181739
C    1.8192593554  -0.5966800999   0.5883432305
C    2.1632793829   1.5976870319   0.2262545856
C    3.7753357350   0.0207443219  -0.3105408688
C    3.4153870093   1.3583369565  -0.2984892592
C   -2.5010360455   2.6914346569  -2.4809796536
C    0.4195341152   3.1433869148   0.5576902786
C    5.3505709255  -1.6044689417  -0.9522406066
H   -3.8560490899  -2.8421712654   1.3681799013
H   -0.3764071110   0.3741216985   1.2331546729
H   -3.6746923884  -0.9621317524  -3.1960790743
H   -4.8339091220  -4.0802528378  -0.5112601791
H   -4.7568316133  -3.1289648795  -2.7960930254
H    1.4590304119  -2.5513873781   0.9459525569
H    4.0543079483   2.1429999362  -0.6745193680
H   -3.2728790052   3.2595577594  -2.9895373783
H   -1.6750982771   2.5025659877  -3.1648014623
H   -2.1451983557   3.2611606221  -1.6226668015
H   -0.2758804340   2.5068539790   0.0117980290
H    4.5638028293  -2.2463002349  -1.3430743311
*