! 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
Br   3.0463110217   2.0674252826  -0.8273434064
S    0.6027377043  -2.7059536230   0.6201839874
S   -2.8436968850   0.2942446595  -2.0857077706
F   -1.3238839260   0.7703658583   4.3327619929
O    0.2957189926  -3.2223125094   1.9314881231
O    1.3612979207  -3.5054989206  -0.3075002524
O   -2.1823356063   0.2657496208  -3.3611758398
O   -4.2659167202   0.1156803901  -1.9626653696
N    1.3644161877  -1.2236824940   0.8142565431
N   -2.2331069534  -1.0915655867  -1.1995960033
N   -0.9565601038  -1.1107409921  -0.8365537686
N   -2.3305064875   1.5539070458  -1.2269391819
N   -2.0506959325  -2.9025749498  -0.0201173262
C    0.7957075035  -0.2413690411   1.6424156148
C    2.1683476620  -0.5908657808  -0.1668549978
C    1.2805642444   0.9983758731   1.2144661144
C    2.1342572474   0.7357868861   0.0955487925
C   -0.9153118232  -2.2039442572  -0.1342090936
C   -0.0973955634  -0.3520882599   2.7008000182
C    2.9297315886  -1.3109617725  -1.2142208476
C    0.8802395382   2.1674317823   1.8530002975
C   -0.4683998625   0.8325949907   3.3022451060
C   -0.0063827904   2.0821875865   2.9078957381
C   -2.8817580179  -2.1631034868  -0.7064959916
C   -2.7402634900   1.6112372455   0.1768737703
C   -1.0038241958   2.1106843212  -1.5104717745
H   -0.4879815752  -1.2878407071   3.0702509443
H    2.2837091885  -1.7320591198  -1.9838191678
H    3.6044098248  -0.6153500994  -1.7069703945
H    3.5340513622  -2.1146678487  -0.7985251818
H    1.2498766893   3.1322459036   1.5328527609
H   -0.3397703130   2.9708602799   3.4259614656
H   -3.9280232185  -2.3635120504  -0.8700978586
H   -3.7569562165   1.2522956633   0.3092614753
H   -2.7157591917   2.6515025785   0.4903565624
H   -2.0686769113   1.0351930523   0.8167016070
H   -0.9609663341   3.0805894101  -1.0215935503
H   -0.8685707076   2.2719130587  -2.5750852862
H   -0.2041445815   1.4804590762  -1.1256697335
*