! 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   4.0891759197   1.4715479207  -0.3174992354
S    0.3300421863  -2.5439637352   0.3082595758
S   -3.8395792985   0.1557607161  -1.5790305050
F   -1.6923218796   1.4293425365   3.4278643224
O   -0.4575757454  -2.9209690241   1.4549228293
O    1.1130334873  -3.5184837288  -0.4050720368
O   -3.7772512907   0.8767044794  -2.8221509284
O   -4.8392398863  -0.8428283188  -1.3231869088
N    1.3470672785  -1.2882560288   0.7885512993
N   -2.3079184614  -0.6943188684  -1.5851532937
N   -1.9377744124  -1.3848107218  -0.5108862214
N   -3.7158565908   1.1599982383  -0.3238744700
N   -0.2649375392  -1.2702956382  -2.0150935971
C    0.7933018943  -0.1543824009   1.4097147797
C    2.5116227236  -0.8982302238   0.0791398420
C    1.6189928719   0.9343575163   1.1129345961
C    2.6788803346   0.4270085643   0.2939115569
C   -0.7175493197  -1.7001216675  -0.8305835536
C   -0.3412258178  -0.0185886869   2.2000968506
C    3.3914121206  -1.8356535011  -0.6588978592
C    1.3202460950   2.1979754458   1.6111347418
C   -0.6037635950   1.2535376696   2.6640439926
C    0.1911841928   2.3591951404   2.3900386158
C   -1.2983285328  -0.6187697048  -2.4731528238
C   -4.0810325131   0.6681026512   1.0079736687
C   -2.5918564740   2.0970859453  -0.3573037954
H   -0.9869091114  -0.8385215898   2.4750484353
H    2.9601423141  -2.1576832928  -1.6056884542
H    4.3315240391  -1.3387869690  -0.8864780886
H    3.6233406785  -2.7207796511  -0.0700132701
H    1.9539347442   3.0472999068   1.3944536654
H   -0.0742730947   3.3287344390   2.7886920751
H   -1.3616623673  -0.1041684166  -3.4175612281
H   -4.2345831268   1.5409935968   1.6358297283
H   -3.3084355241   0.0402583697   1.4491052332
H   -5.0154187605   0.1192127491   0.9743803124
H   -2.4956041554   2.5655319403  -1.3323402740
H   -1.6464328982   1.6177557783  -0.0912516239
H   -2.7949769555   2.8819872222   0.3659372486
*