! 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   3.5622655639   1.8987209209  -0.6764537571
S    0.5899219156  -2.6568771632   0.5400890555
S   -2.7958443333   0.4599927985  -2.1178245838
F   -1.3511556035   1.0378132155   4.0676153506
O    0.1309859670  -3.0887341731   1.8383210913
O    1.4010733241  -3.5388691521  -0.2595398548
O   -1.8386973574   0.9449550564  -3.0719481734
O   -4.1083292811   0.0181518320  -2.5076564893
N    1.3863645443  -1.1994285290   0.7377446037
N   -2.1051049454  -1.0077285321  -1.4605718978
N   -0.9141201601  -0.9557654291  -0.8740185803
N   -2.8769282779   1.4566917496  -0.8541218529
N   -1.8465938392  -2.9892270623  -0.6213953950
C    0.8694589585  -0.1770263741   1.5482830708
C    2.3285255223  -0.6477821416  -0.1645269090
C    1.5345528475   1.0031434429   1.1990584664
C    2.4331802913   0.6663547187   0.1381016858
C   -0.8224160470  -2.1588525955  -0.3949324076
C   -0.1243192315  -0.1957730847   2.5191148765
C    3.0554957417  -1.4247189420  -1.1957575629
C    1.2308569586   2.1977007695   1.8447215844
C   -0.3985375462   1.0124673730   3.1242048526
C    0.2518562462   2.2015666590   2.8175031408
C   -2.6603309278  -2.2220781384  -1.2950462520
C   -3.6727707854   1.0049387666   0.2874683850
C   -1.6891087521   2.2310027554  -0.4849357710
H   -0.6647731289  -1.0806296478   2.8181230263
H    3.6159198754  -2.2531872968  -0.7659835733
H    2.3900180979  -1.8215344027  -1.9621033982
H    3.7666758360  -0.7723684860  -1.6962817011
H    1.7425763438   3.1153943459   1.5880964536
H   -0.0128532938   3.1129262603   3.3357132822
H   -3.6266386634  -2.5000648850  -1.6803652373
H   -3.9813327451   1.8843386582   0.8466276501
H   -3.0941090566   0.3579349901   0.9508098000
H   -4.5724304759   0.4862176791  -0.0291303246
H   -2.0298394722   3.0633590316   0.1245998328
H   -1.1989160701   2.6405852089  -1.3614960976
H   -0.9784276377   1.6378897051   0.0887466136
*