! 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   0.4752871912  -1.3504397310   3.5128173790
S    1.9824394925  -0.9502426282  -1.8177657057
S   -3.2430306214  -0.0986417038  -1.3816077589
F    1.6555795017   4.2651205073  -0.2908883193
O    2.2451649764  -2.3579889091  -1.9748614159
O    2.8394952949   0.0145844706  -2.4627470938
O   -3.9634468389   0.6488708255  -2.3774540147
O   -3.6547537804  -1.4143388349  -0.9771637821
N    1.9255613254  -0.5829912710  -0.1839154416
N   -1.6814883726  -0.3003669491  -2.1546495256
N   -0.6342039095  -0.6389779639  -1.4142008320
N   -2.9211467060   0.7972919527  -0.0857209422
N   -0.0217903827  -0.2734585945  -3.5481939137
C    1.6747981888   0.7335062417   0.2392439971
C    1.5137448326  -1.4811928542   0.8332949970
C    1.1562884065   0.6636598695   1.5356949421
C    1.0812792842  -0.7265620105   1.8692611067
C    0.3180604559  -0.5979178363  -2.2968408011
C    1.8541705318   1.9472506818  -0.4123981677
C    1.6238496233  -2.9556847351   0.7399186947
C    0.8062528792   1.8252241901   2.2160005284
C    1.4932114505   3.0721591063   0.2993756603
C    0.9749575205   3.0431666130   1.5882146496
C   -1.3086793245  -0.0821120177  -3.4280064511
C   -2.5444858430   0.1292543747   1.1641141528
C   -2.2903549520   2.0983644958  -0.3105079300
H    2.2620230847   2.0480662558  -1.4062517901
H    2.6355067307  -3.2730401107   0.4927650439
H    1.3679632926  -3.3945748020   1.7011023318
H    0.9433220040  -3.3797145974   0.0027039103
H    0.4049797032   1.7850096670   3.2196642505
H    0.7122185440   3.9660580576   2.0866901566
H   -1.9874001368   0.2058790275  -4.2133130002
H   -2.6345152551   0.8709594428   1.9533111936
H   -1.5220545752  -0.2421984788   1.1387283497
H   -3.2271348094  -0.6818835885   1.3936775428
H   -1.2053706284   2.0113495703  -0.3920956109
H   -2.5284564196   2.7345597320   0.5374968174
H   -2.6803330728   2.5790717762  -1.2030412849
*