! 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   2.4058075818  -1.4924183433   3.1208020142
S    1.4144303358  -0.4314686621  -2.2055372867
S   -3.7990626516   0.0353372371  -1.3170386655
F   -0.1661572293   4.2001877538   0.2233234573
O    2.1358717956  -1.5782671109  -2.6906982120
O    1.4052753971   0.8075652625  -2.9413413547
O   -4.1977190542   0.5196950013  -2.6090284342
O   -4.5361588960  -0.9855678142  -0.6210125024
N    1.9568714674  -0.0826553314  -0.6458797127
N   -2.2496175520  -0.7497389355  -1.5548052020
N   -1.2214969830  -0.0401982578  -2.0091631903
N   -3.4539021650   1.2686460457  -0.3401017886
N   -0.5665368102  -2.1028242230  -1.3808737215
C    1.3718436488   0.9797773142   0.0692824193
C    2.3499177451  -1.0888420500   0.2754839274
C    1.4231982624   0.6531368133   1.4280982483
C    2.0429289216  -0.6356418055   1.5121591771
C   -0.2533378154  -0.9003062611  -1.8808079338
C    0.8380372049   2.1840148742  -0.3717178030
C    3.0513231693  -2.3381211556  -0.1058494216
C    0.9335380809   1.5375320915   2.3831739428
C    0.3586496821   3.0273671230   0.6087694066
C    0.3887964387   2.7361996534   1.9664439564
C   -1.8489453339  -1.9775004071  -1.1719934771
C   -2.8228085076   0.9304234615   0.9364133695
C   -3.0247285091   2.5395264488  -0.9313061692
H    0.8038554797   2.4858384812  -1.4068383866
H    2.3895125563  -3.0651150216  -0.5744235347
H    3.8807527073  -2.1448135319  -0.7829951407
H    3.4605879065  -2.8046085082   0.7870212194
H    0.9731641155   1.2988022223   3.4373317720
H   -0.0040540738   3.4459384784   2.6815111444
H   -2.5073015479  -2.7294488078  -0.7694396524
H   -1.7486533115   0.7591493885   0.8294652901
H   -3.2829301000   0.0562576756   1.3876538194
H   -2.9742479703   1.7666910461   1.6135744034
H   -3.1342657313   3.2976526953  -0.1604536721
H   -3.6662484847   2.8178941560  -1.7606552069
H   -1.9890335619   2.5142888687  -1.2657792709
*