! 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   -1.8560560114   1.4789338452  -0.3475064929
F    1.0799361276  -2.6220088443  -1.9101602599
F    1.5504662407  -2.1348582060   0.1291338828
F    0.7274072674  -4.0661951521  -0.3531000111
O   -1.7156468637   1.9741807624  -1.7011828444
O   -2.9197018553   1.9672273499   0.5025868325
O   -5.0872902546  -0.5246519798   0.9992835375
O   -4.8696065546   0.3260024781  -1.0644417746
O   -0.9179200912   0.6743444925   2.3002891896
O    5.7600785698   0.5176784373   1.1638491757
O    3.1314066473   2.4699844969  -2.1261121302
N   -0.7778173263  -0.8928046244  -0.5250001447
N   -0.3826833626   1.7395420037   0.3631796414
N    1.2662119991   0.9594397176   1.8092090268
N    3.5074748082   0.7314039818   1.4917722519
N    2.1788242191   1.7188326803  -0.1883627621
C   -1.9420824404  -0.3183254465  -0.3685737851
C   -3.1320807878  -0.9983829343  -0.1618485551
C   -0.7132073100  -2.2104771872  -0.4612457408
C   -3.0495588974  -2.3812941556  -0.0819748780
C   -1.8210660948  -3.0055180741  -0.2304848205
C   -4.4550674542  -0.3084755322  -0.1290104170
C    0.6719422824  -2.7690161801  -0.6478650853
C   -0.0702034897   1.0937365684   1.5414432229
C    2.3614694587   1.1454433242   0.9881657222
C    4.5767892297   0.9130954559   0.7279366078
C    3.2597611367   1.8975990445  -0.9420564009
C    4.5205277778   1.5061668825  -0.5277388076
C   -6.3880800862   0.0617903184   1.1481161661
C    5.8541512641  -0.1163246958   2.4379769077
C    1.8350533914   2.8765638717  -2.5610831143
H   -3.9368557045  -2.9749759135   0.0881195917
H   -1.7515438339  -4.0807998047  -0.1610201431
H    1.4666340019   0.5046067903   2.6906501724
H    5.3992854710   1.6527265349  -1.1380505529
H   -6.3435730957   1.1440068428   1.0363677684
H   -7.0884656622  -0.3554977204   0.4266359797
H   -6.7086842488  -0.1860310545   2.1546552970
H    5.2722820550  -1.0366163134   2.4728715334
H    5.5338871588   0.5449437180   3.2421315727
H    6.9061053132  -0.3537873343   2.5684742601
H    1.1617173181   2.0256486751  -2.6691581922
H    1.3974309508   3.6157342001  -1.8897033060
H    1.9823264170   3.3319750652  -3.5360987187
H    0.4168787583   1.9285110754  -0.2644517651
*