! 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
S   -1.7732636913   0.8455266559   1.2974167262
F    1.3048345260  -1.3080928579  -1.9278785272
F    1.2829897104  -3.0862262963  -0.7201127081
F    0.5086546496  -3.1426148747  -2.7277841390
O   -2.9328553103   1.6706357952   1.0374218948
O   -1.4190758091   0.4742599671   2.6518831403
O   -4.2258076290  -0.7222995464   1.9759743695
O   -5.4446700384  -0.7680511315   0.0940074771
O   -1.2551983289   1.9080792094  -1.4002693658
O    5.5140449598   1.5629188999  -1.4884724575
O    3.4419135609   0.8182900088   2.5963820225
N   -0.7688913842  -1.0126932457  -0.2513473724
N   -0.4129940120   1.5660270249   0.6881329055
N    0.9837625990   1.9669473643  -1.1292411200
N    3.2423242487   1.7623266540  -1.3183349377
N    2.1979172495   1.3735498045   0.7603754761
C   -1.9055218138  -0.6368998788   0.2739398477
C   -3.1230151186  -1.2554440244   0.0200985984
C   -0.7676200333  -2.0247492144  -1.1005956251
C   -3.1134300116  -2.2961363287  -0.8960889007
C   -1.9181532139  -2.6948371682  -1.4722727236
C   -4.4010949313  -0.8765440845   0.6831447795
C    0.5928168369  -2.3934146827  -1.6298780385
C   -0.2962461402   1.8135585295  -0.6642692377
C    2.1919206585   1.6798762804  -0.5251952400
C    4.4159728661   1.5079184861  -0.7552247737
C    3.3817902721   1.1251677544   1.3124567703
C    4.5588642295   1.1795746851   0.5877213481
C   -5.3419809762  -0.2690581569   2.7512649821
C    5.4093494560   1.8676362415  -2.8776614100
C    2.2319657206   0.7540135033   3.3491702895
H   -4.0317696931  -2.8062507500  -1.1512544915
H   -1.9061667598  -3.5043907693  -2.1865458554
H    1.0405633306   2.1785389850  -2.1170831066
H    5.5215827654   0.9808608078   1.0347646027
H   -4.9741907965  -0.1672151266   3.7664261729
H   -5.7015928170   0.6944170564   2.3948584150
H   -6.1520624561  -0.9955085664   2.7291518802
H    4.8081096122   1.1295116391  -3.4069930028
H    6.4261820232   1.8397245232  -3.2588560728
H    4.9922988796   2.8601477953  -3.0432019653
H    1.7103099004   1.7109688507   3.3574521351
H    1.5697575540  -0.0290498417   2.9793830704
H    2.5307935566   0.5086108304   4.3640182005
H    0.4772313758   1.3726667545   1.1775498963
*