! 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    1.1457096353   2.4795868884  -0.7384990984
F    1.6666296284  -2.8723044159  -0.7268869797
F   -0.4662983157  -2.5761285119  -0.7789547545
F    0.7683144161  -1.3024914708   0.4360810511
O    1.2892515774   3.8094554869  -0.1851578730
O    0.9013266748   2.3362700506  -2.1613971104
O    0.4282813991   2.0629801351   2.1286616464
O   -4.5680272645  -2.4625550386   1.5206657003
N   -0.1816035334   1.7395281925  -0.0379596979
N   -1.3503875152   0.7446039537   1.7106296784
N   -2.2025062752   0.0735004100  -0.3466058567
N   -2.9512588969  -0.8690813029   1.6722184649
N   -3.8307906878  -1.6091741187  -0.3895293216
C    2.8701236969   0.2740894736  -0.8224154425
C    2.2423460045  -0.3474371675  -2.0485890990
C    2.5238454486   1.4916791183  -0.2146966125
C    0.8604281563  -0.9907966159  -1.9128885030
C    3.9504619686  -0.4064111043  -0.2635839027
C    3.2405999077   2.0024690103   0.8643461659
C    0.7128506249  -1.9318225150  -0.7518454623
C    4.6602383429   0.0836235989   0.8206015859
C    4.3115108730   1.2985389388   1.3842571846
C   -0.3079234904   1.5580491475   1.3101071941
C   -2.1898737521  -0.0422533447   0.9729526052
C   -3.0290110370  -0.7515030586  -0.9908382953
C   -3.7542605679  -1.6159644969   0.9384815902
C   -3.0261007142  -0.7072954746  -2.4748987304
C   -4.5864557407  -2.5445135132   2.9469000707
H    2.1775438864   0.3830232334  -2.8519900025
H    2.9340346244  -1.1096572845  -2.4053812647
H    0.0679249990  -0.2481184162  -1.8548193125
H    0.6707664243  -1.5566474238  -2.8264054253
H    4.2548113604  -1.3454814282  -0.7069826165
H    2.9724557013   2.9508225677   1.3040734491
H    5.4930492252  -0.4829422084   1.2145693790
H    4.8639006300   1.7022070196   2.2210109264
H   -0.8714960599   1.2735310032  -0.6455163298
H   -1.4153403355   0.6253610521   2.7138306113
H   -2.4647455785  -1.5601663743  -2.8623631877
H   -4.0380434382  -0.7853878569  -2.8672548944
H   -2.5624079457   0.2025479137  -2.8467101795
H   -5.3450873386  -3.2835908979   3.1861587977
H   -4.8578231378  -1.5908535988   3.3970025922
H   -3.6254478451  -2.8734142008   3.3392129462
*