! 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   2.7761912041  -1.2069443971   3.0830785684
S    1.2536145129  -0.5970218032  -2.2001430582
S   -3.9446816344  -0.0730137795  -1.2378238414
F   -0.4041571913   4.0869832960   0.0330169185
O    1.9356050346  -1.7878609136  -2.6341385135
O    1.2024617835   0.5756036610  -3.0366883508
O   -4.3500939854   0.2438415834  -2.5782394432
O   -4.6649759750  -1.0109487523  -0.4189920308
N    1.8948124279  -0.1261695397  -0.7136992680
N   -2.3843436583  -0.8553285204  -1.3850198493
N   -1.3881633981  -0.2208469658  -1.9963133631
N   -3.6205871812   1.2772473638  -0.4169260679
N   -0.6567883907  -2.1030734965  -0.9952792036
C    1.3153930875   0.9563383478  -0.0272354259
C    2.4325875533  -1.0333921231   0.2349809653
C    1.5083730130   0.7403534699   1.3406503286
C    2.2135621641  -0.5007002543   1.4590102431
C   -0.3928187249  -1.0145295353  -1.7293139886
C    0.6679688277   2.0889784581  -0.5049209177
C    3.1737488341  -2.2673133183  -0.1200414513
C    1.0488324171   1.6678752993   2.2694029067
C    0.2256858503   2.9790693680   0.4515242712
C    0.3940561889   2.7969934863   1.8182270328
C   -1.9365758979  -1.9718029439  -0.7783431092
C   -2.9876312315   1.0997016706   0.8910010456
C   -3.1900582889   2.4623929415  -1.1645935457
H    0.5269910083   2.3063942495  -1.5524712106
H    3.9081846771  -2.0861762670  -0.9019768835
H    3.7102977100  -2.6259865573   0.7552279825
H    2.5165975631  -3.0718449049  -0.4472617046
H    1.1961752327   1.5157259749   3.3300019171
H    0.0208322518   3.5369637145   2.5128249567
H   -2.5615339975  -2.6459380174  -0.2163136597
H   -1.9193656834   0.8830954691   0.8081947278
H   -3.4713720242   0.3123587221   1.4615313673
H   -3.1091195021   2.0261575674   1.4455984225
H   -2.1543033231   2.3953553445  -1.4938235669
H   -3.3001819139   3.3133847859  -0.4977080089
H   -3.8322273309   2.6327023737  -2.0220861318
*