! 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    2.1160739290  -1.8244982012   1.3409185667
F    1.6325705990   2.7419499262   1.9917846518
O    0.7856388659   1.9773824211  -0.5612095961
O    2.2627681384  -0.8848552595   2.4380471771
O    2.6709222351  -3.1529656212   1.4704420518
O   -2.1033654172   1.6467119373  -2.5618818453
O   -0.2320688657   0.1612145906  -1.3706479441
O    0.5576313103  -3.3746685783  -0.6304648705
O   -2.1977484527   1.2606894649   2.5934293450
O   -4.9509442176   0.3869509746  -1.0345973477
N    2.9292894901   0.6859171794  -1.6969610990
N    0.4726275483  -1.9178485710   1.1105889246
N   -1.4047451081  -2.3439752236  -0.1860321875
N   -1.7835665352  -0.5498407855   1.2497915234
N   -3.2051094401  -1.0126454309  -0.5769284249
C    1.6244544407   1.1722357693   0.2550007531
C    2.4551137212   0.2055585105  -0.5602996514
C    2.4941184943   2.1085267763   1.0901142604
C    2.7324973030  -1.1079830170  -0.1634274580
C    3.2620930969   3.1602452899   0.3322046535
C    3.5127736797  -1.9172319592  -0.9765988949
C    4.0026286942  -1.3929852541  -2.1573105702
C    3.6788915777  -0.0864706306  -2.4723786670
C   -0.1620883052   1.3552474976  -1.2608399479
C   -0.0755099437  -2.5931816561   0.0469236005
C   -1.1272258588   2.3441935238  -1.8514750802
C   -2.1548059655  -1.2430495291   0.1840152290
C   -3.1355689130   2.4980772718  -3.0049248917
C   -2.5097823434   0.5276667096   1.5364090193
C   -3.9032185860   0.0762883097  -0.2928089375
C   -3.5947642566   0.9163827421   0.7709274121
C   -1.1240469006   0.8567424807   3.4376891588
C   -5.2684544431  -0.4299050935  -2.1583650355
H    0.9853562113   0.6301744909   0.9516412388
H    3.1791617582   1.4931476471   1.6750339405
H    3.7965284974   3.7942495785   1.0390212062
H    4.0048158493   2.7006813375  -0.3158542467
H    2.6172743517   3.7911562090  -0.2773407555
H    3.7378140884  -2.9373027607  -0.7018746171
H    4.6154503162  -1.9868750686  -2.8189146271
H   -0.1369897059  -1.2465505114   1.6007074422
H    4.0372117167   0.3614458887  -3.3905994252
H   -0.5733126998   3.0518194421  -2.4843667634
H   -1.5543480596   2.9353216718  -1.0286300317
H   -3.6537048901   2.9818738996  -2.1704655150
H   -2.7616273261   3.2814056880  -3.6729222663
H   -3.8534947295   1.8945232668  -3.5571114577
H   -4.1749648782   1.7980131656   0.9997957799
H   -1.2411878117  -0.1677118237   3.7880728086
H   -0.1580746351   0.9697361514   2.9451854301
H   -1.1516605584   1.5288368822   4.2905292231
H   -5.5552414999  -1.4364521536  -1.8549068566
H   -6.1144853095   0.0513353063  -2.6408145848
H   -4.4396369377  -0.4914554704  -2.8623846775
H   -1.7699432049  -2.8397815323  -0.9888287803
*