! 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    1.2075560858   1.5003894928   1.6061287924
F    0.8005410142  -2.4880223073  -2.6829140000
F    1.1442065664  -0.4679375947  -2.0222177349
F   -0.2309268472  -1.7304938222  -0.9547089953
O    1.1970983915   0.5426546761   2.6986027819
O    1.1038116120   2.9108903719   1.9233610757
O    0.2284217623   2.5913495606  -0.9570032850
O   -3.1959885694  -1.8665843425   1.8570857389
N   -0.0995995304   1.0479858821   0.6739904588
N   -1.6503883540   1.3459904132  -1.0362827257
N   -3.6444404418   0.3124171493  -1.4125151711
N   -2.3853970428  -0.2385704441   0.4932656095
N   -4.4385976429  -1.3094737725   0.0964908904
C    3.0379867345  -0.0201791437   0.1608405930
C    2.3579712679  -1.3286464560   0.4919633352
C    2.6170553836   1.2528805964   0.5623292812
C    2.0709483516  -2.2184490415  -0.7178145207
C    4.2109762306  -0.0747965054  -0.5906634547
C    3.3102231737   2.4066387861   0.2049539476
C    0.9535225664  -1.7259130523  -1.5911875630
C    4.9134443676   1.0629486275  -0.9469959217
C    4.4590507685   2.3130005183  -0.5561704673
C   -0.4525543961   1.7205262899  -0.4622200971
C   -2.5860772185   0.4353186702  -0.6307603589
C   -4.5542255046  -0.5649865181  -0.9946261918
C   -3.3291367701  -1.1131172508   0.7919155168
C   -5.7927122713  -0.6941624422  -1.8026345462
C   -1.9970422776  -1.7682068128   2.6274772929
H    3.0306870426  -1.8892491965   1.1429264162
H    1.4494284362  -1.2009950741   1.0720117305
H    2.9585341547  -2.3447415478  -1.3376096002
H    1.8005416486  -3.2143716230  -0.3642372570
H    4.5921457508  -1.0386170883  -0.9029529319
H    2.9598093403   3.3794097237   0.5154521279
H    5.8194891158   0.9702355413  -1.5303279298
H    4.9947339312   3.2098110631  -0.8338180944
H   -0.7574784732   0.3531052899   1.0494776973
H   -1.8712762066   1.8406194210  -1.8909098737
H   -5.5681263663  -0.6768687188  -2.8673929867
H   -6.3368164659  -1.6020750903  -1.5586818929
H   -6.4436417768   0.1583613433  -1.5969205107
H   -2.1016543971  -2.4960906250   3.4260948251
H   -1.8814937689  -0.7765357548   3.0634397047
H   -1.1211022954  -2.0216493388   2.0296998706
*