! 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   -1.7746718608   0.8338658168   1.2999159210
F    1.2521869341  -1.2855818060  -2.0472541688
F    1.3331828644  -2.9678854990  -0.7120914332
F    0.5172812388  -3.2060438590  -2.6901025604
O   -2.9376860352   1.6569826302   1.0462194638
O   -1.4174453070   0.4544683416   2.6514458988
O   -4.2177955407  -0.7516671923   1.9776794802
O   -5.4428743863  -0.7724041923   0.0990640368
O   -1.2621000744   1.9191719158  -1.3915747239
O    5.5032481390   1.5371238720  -1.4956663853
O    3.4383787596   0.7987591206   2.5941214098
N   -0.7689378385  -1.0118441847  -0.2636870410
N   -0.4179064524   1.5627780449   0.6939577709
N    0.9774853229   1.9726848023  -1.1222216533
N    3.2338459423   1.7520943097  -1.3181598123
N    2.1931633393   1.3683656033   0.7632520465
C   -1.9046210632  -0.6422204692   0.2672726517
C   -3.1217317792  -1.2622524132   0.0132523240
C   -0.7677685179  -2.0207891974  -1.1174667965
C   -3.1126335994  -2.2969707912  -0.9091399126
C   -1.9175064792  -2.6909100051  -1.4899214102
C   -4.3977703879  -0.8896329042   0.6837843674
C    0.5938445693  -2.3750009093  -1.6525609386
C   -0.3024893213   1.8196387459  -0.6570668682
C    2.1854529402   1.6759089094  -0.5220441924
C    4.4072325944   1.4878570495  -0.7590127898
C    3.3766267545   1.1088102863   1.3110855329
C    4.5516815863   1.1547168280   0.5825747317
C   -5.3296789611  -0.3069114616   2.7635745637
C    5.3955183494   1.8474749639  -2.8836642643
C    2.2313736537   0.7506606197   3.3530051646
H   -4.0305598554  -2.8073588835  -1.1653138446
H   -1.9063675786  -3.4969192752  -2.2082138909
H    1.0335973793   2.1888105035  -2.1091179642
H    5.5141213133   0.9466858852   1.0263806923
H   -5.6660249556   0.6779007804   2.4442820975
H   -6.1555059880  -1.0132878728   2.7073142983
H   -4.9675270651  -0.2535655730   3.7846470993
H    4.9856528854   2.8438485061  -3.0440394378
H    4.7864015007   1.1159491970  -3.4132367448
H    6.4104720925   1.8129476085  -3.2690673780
H    2.5318644156   0.5025641284   4.3668425380
H    1.7220965641   1.7144819124   3.3628702862
H    1.5572852543  -0.0245881002   2.9878626614
H    0.4731653020   1.3686843705   1.1814072494
*