! 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    1.0832654587   1.5864559844   1.6933048546
F    0.2650904598  -2.9719904943  -1.2021586471
F    1.5914903663  -3.7338416849   0.3068221314
F    1.9639022549  -4.1658010997  -1.7680845244
O    1.0977982895   0.4005921142   2.5304050455
O    1.0351112828   2.8855633770   2.3312301586
O   -0.0483139945   3.2928187453  -0.4504845625
O   -3.1751795694  -1.9182493856   1.1706030400
N   -0.2795799557   1.3820231730   0.7536113848
N   -1.9235703931   2.0690048204  -0.7400633353
N   -3.9780191761   1.1769740337  -1.1583064580
N   -2.4836996490   0.0497113088   0.2626224242
N   -4.6117539774  -0.8550904517  -0.1539883654
C    2.7553355807   0.4049804642  -0.1892384155
C    1.9637089341  -0.8753271347  -0.0841619991
C    2.4274383702   1.5605186772   0.5405417232
C    2.4071282768  -1.9690715709  -1.0473783986
C    3.8575187960   0.5030290887  -1.0320671578
C    3.1505900320   2.7401810461   0.4257056489
C    1.5602843916  -3.2048863518  -0.9260709137
C    4.5941460457   1.6738454882  -1.1477991017
C    4.2434057058   2.7975857636  -0.4219613887
C   -0.6966724924   2.3129865901  -0.1561154831
C   -2.8223755088   1.0584799278  -0.5310584057
C   -4.8462588248   0.1928232209  -0.9307532769
C   -3.4143732681  -0.8764678774   0.4107344739
C   -6.1722546291   0.2978083589  -1.5897392723
C   -1.8992653506  -2.0443735700   1.7987225621
H    2.0302521310  -1.2449477129   0.9390665277
H    0.9117329365  -0.6495148399  -0.2711170918
H    2.3476064071  -1.6282064376  -2.0826325323
H    3.4412581538  -2.2616420535  -0.8572079992
H    4.1631991889  -0.3494579292  -1.6210664779
H    2.8712346078   3.6160154570   0.9922015212
H    5.4447601414   1.6998916410  -1.8152176482
H    4.8078585192   3.7148990079  -0.5113628046
H   -0.8922385540   0.5761903838   0.9365532802
H   -2.2273344301   2.7895036075  -1.3830187794
H   -6.0539410735   0.4595560441  -2.6606938233
H   -6.7722816234  -0.5920874501  -1.4246911893
H   -6.7103896479   1.1607154417  -1.1942555789
H   -1.6984378396  -1.2134572967   2.4742541949
H   -1.1020226180  -2.1296177558   1.0605724898
H   -1.9443331287  -2.9640248018   2.3737219019
*