! 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    0.0445235076  -1.7557148544   0.5112932875
O   -2.7447387832   0.3253113280  -1.7040767733
O   -0.0481492505  -0.8451045799  -1.5220142321
O   -0.3448353918   3.8897543404  -0.7405768201
N   -0.3740580807   1.6663159504  -0.2621993063
N    1.5428771605   2.7121343433  -1.1395592771
N    3.5942820308   3.4145539093  -1.5330224398
C    0.3692692120   0.5823322204   0.3735088189
C    0.2120785668   0.5848180582   1.8957973215
C   -1.8093438851   1.7291092090   0.0373624007
C    0.0679213497  -0.7420862044  -0.3244905051
C    0.2059114544   2.8087546677  -0.6911713077
C    0.5833801905   1.9295333829   2.5026022554
C   -2.5221665680   0.4993781185  -0.3790697769
C   -0.1893068910  -3.0719895026  -0.0167985853
C   -0.1719853497  -4.0421842254   1.1401813267
C   -3.0192891429  -0.5561328808   0.3112822219
C    1.1835445038  -4.1371475445   1.8413870654
C    2.1496249020   1.7334980759  -1.9008542600
C    2.4645238124   3.7023339535  -0.9620023975
C   -3.5740097362  -1.4466519144  -0.6567901751
C   -3.3696949147  -0.8612136137  -1.8589226872
C    3.4054474229   2.1908977161  -2.1287636097
C    1.1837113154  -5.1834033890   2.9090723508
C    1.4364535830  -4.9604919244   4.1934085158
H    1.4339985313   0.7403136237   0.1852746893
H   -0.7966899337   0.2978306001   2.1986983448
H    0.8789351419  -0.1789107095   2.2960347092
H   -2.2289011883   2.5924277543  -0.4756936361
H   -1.9757584475   1.8889760314   1.1044839086
H    0.5896655354   1.8614791673   3.5902693689
H    1.5805133103   2.2490973899   2.1908608034
H   -0.1181066484   2.7227404980   2.2389262536
H    0.5855793077  -3.3188697433  -0.7463412979
H   -1.1561283581  -3.0890136464  -0.5240428809
H   -0.4443334382  -5.0202593383   0.7351714543
H   -0.9523500704  -3.7774576838   1.8586387158
H   -2.9922213053  -0.6887002984   1.3811385959
H    1.4634492364  -3.1722880549   2.2705968739
H    1.9449145257  -4.3855621135   1.0936943049
H    1.6374846702   0.8481334192  -2.2361677935
H    2.2520645112   4.5920691990  -0.3910551243
H   -4.0554834705  -2.3940173111  -0.4772901942
H   -3.6167535104  -1.1499547704  -2.8680012169
H    4.1835542275   1.7093165016  -2.6984816668
H    0.9473168152  -6.1940351068   2.5852480753
H    1.4162355965  -5.7605219322   4.9225069511
H    1.6744464216  -3.9701806050   4.5654780669
*