! 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
O   -3.5898741582  -1.3035108330  -1.3766804863
O   -1.0432878127  -1.0673811201  -0.4583123966
N   -2.1065220024   0.9981696301  -0.2672612864
N   -2.0802844557   2.0399482738   0.5723659083
N   -2.3155399929   2.7420990737  -1.5430283550
C   -4.6041010908  -0.6576482981   0.7041000028
C   -3.3315093028  -1.1701863554  -0.0004851446
C   -2.0442988021  -0.3611612547   0.2271701732
C   -4.3124288315  -0.4057695917   2.1842814791
C   -5.1926154374   0.6086716711   0.0757346772
C   -5.6508791981  -1.7739046968   0.6010451220
C    0.2744404895  -0.7936535212  -0.2495554226
C   -2.2492849167   1.4330192569  -1.5231615578
C    0.7607002787   0.1297155937   0.6666488075
C    1.1647247024  -1.5271453502  -1.0289161761
C   -2.2150872715   3.0582500818  -0.2364266253
C    3.0411847684  -0.4124522247   0.0213544928
C    2.1322087217   0.3084896954   0.7910063765
C    2.5257000878  -1.3374530183  -0.8905144597
C    4.4962632759  -0.2041667512   0.1551362004
C    5.0714900867   0.0800639178   1.3955584836
C    5.3338798587  -0.2842279968  -0.9596229792
C    6.4385503273   0.2809108212   1.5164128960
C    6.7012226211  -0.0865468711  -0.8384559343
C    7.2602011411   0.1982096845   0.4001207392
H   -3.1093056081  -2.1494362715   0.4485031424
H   -1.8315501366  -0.2942351904   1.2961534846
H   -3.8490271568  -1.2724565810   2.6617974743
H   -3.6605074737   0.4545002645   2.3436864862
H   -5.2421797811  -0.2007924123   2.7179213727
H   -6.1596079331   0.8203164949   0.5365519198
H   -5.3651748059   0.4985138550  -0.9949060788
H   -4.5778981407   1.4939960706   0.2335353821
H   -5.2885482416  -2.7060978341   1.0397442780
H   -5.9316893098  -1.9786899004  -0.4321097759
H   -6.5588659772  -1.4914795115   1.1361725905
H   -2.9333840623  -1.8962195635  -1.7593143993
H   -2.2833772634   0.7858930379  -2.3830394268
H    0.1066673780   0.7299798025   1.2833094643
H    0.7856568692  -2.2550276302  -1.7348910043
H   -2.2329761568   4.0723061419   0.1301717263
H    2.4869420810   1.0506854605   1.4946828064
H    3.1956803860  -1.9363165378  -1.4940986644
H    4.4502619466   0.1266813596   2.2813149071
H    4.9137144280  -0.4834715537  -1.9375236494
H    6.8633627379   0.4959044193   2.4882229607
H    7.3299299027  -0.1475437478  -1.7171725490
H    8.3267320761   0.3540276469   0.4944100303
*