! 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   -0.7531271771   1.9758567808  -1.3097290787
N    1.1212124297   1.0359193326  -0.4926094898
N    1.2923524635  -1.2030604796   0.1025073372
N    3.1050313813   0.2137837702   0.3536112765
C   -2.2370671982  -0.5158063745  -1.1232527022
C   -3.1850325833  -0.5344663618   0.0799777804
C   -0.7900264426  -0.3413464016  -0.7612950315
C   -3.1132043940   0.7112877184   0.9524581843
C    0.0025265446  -1.3536157805  -0.2679211946
C   -0.2053108775   0.9547192435  -0.8881972222
C    1.8333388559  -0.0121260386  -0.0076878345
C   -4.1245698223   0.6810052650   2.0886628703
C   -0.5377801125  -2.7362312826  -0.0777501642
C    3.9495526339  -0.8451631657   0.8663333740
C    3.7079235370   1.5238071293   0.2070784784
H   -2.5367676550   0.2910310043  -1.7939379397
H   -2.3759387279  -1.4395114746  -1.6909404134
H   -2.9805350248  -1.4151519933   0.6967756092
H   -4.2079181830  -0.6578607671  -0.2898615956
H   -2.1063733778   0.8103969489   1.3684722430
H   -3.2771623452   1.6002265605   0.3369581953
H    1.5465017755   1.9497902216  -0.5775571688
H   -5.1473942218   0.6350278865   1.7095869929
H   -4.0474918914   1.5688330931   2.7177435242
H   -3.9740590270  -0.1894940254   2.7304650835
H    0.2696983343  -3.4647310282  -0.0571819686
H   -1.2413599336  -3.0191641652  -0.8591541186
H   -1.0689078016  -2.8098183598   0.8736828012
H    4.8034597855  -1.0051172114   0.2069994411
H    4.3237776121  -0.5832948865   1.8563682954
H    3.3929866987  -1.7713125101   0.9420268381
H    4.7326748174   1.4754705460   0.5622968210
H    3.7404042137   1.8505415148  -0.8345883359
H    3.1956277559   2.2821229352   0.8025191498
*