! 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   -4.5167165440   0.6303750661  -0.1331975486
O   -1.2828501903  -0.6510165781  -0.5971893720
N   -2.1344972312   1.5133405577  -0.5735375670
N   -2.0358832470   2.6132829784   0.1765943521
N   -2.2339310590   3.1520034603  -1.9914303188
C   -3.9496198456  -1.5550655654   0.8196134642
C   -3.5989939603  -0.4360048252  -0.1926304271
C   -2.2089799669   0.1933551531   0.0188862854
C   -2.9317604665  -2.6958621394   0.7684038372
C   -4.0350935925  -1.0163395946   2.2475659634
C   -5.3157247408  -2.1267239346   0.4220158415
C    0.0466406835  -0.5276177148  -0.3288332073
C   -2.2634418992   1.8492540043  -1.8576068418
C    0.6055656533   0.4379274632   0.4990037448
C    0.8703649554  -1.4588869166  -0.9553147237
C   -2.0947265270   3.5650929332  -0.7163832794
C    2.8255040428  -0.4396961034   0.0456003843
C    1.9823066326   0.4718428414   0.6736818184
C    2.2381484252  -1.4130295189  -0.7660565914
C    4.2894288977  -0.3677930530   0.2170366959
C    4.9404609166   0.8667773028   0.2484545420
C    5.0573493895  -1.5265354128   0.3428573650
C    6.3166709211   0.9408386363   0.4011457086
C    6.4337038873  -1.4524429053   0.4976088126
C    7.0695443175  -0.2186635015   0.5269974149
H   -3.5967240067  -0.8823482095  -1.1987648434
H   -1.9975866290   0.3355765694   1.0826194963
H   -1.9578396674  -2.4159396984   1.1697999125
H   -3.2928312167  -3.5310750868   1.3711795122
H   -2.7836107513  -3.0686625094  -0.2464599596
H   -3.0714885651  -0.6623007821   2.6206479120
H   -4.3596258395  -1.8088152370   2.9252176208
H   -4.7506212265  -0.1984846794   2.3375779492
H   -6.1272502599  -1.4033121170   0.5257455822
H   -5.5724924411  -2.9699254554   1.0650303560
H   -5.3159174375  -2.4899186866  -0.6082808741
H   -5.3738571952   0.3054940478  -0.4257839049
H   -2.3678809866   1.1313920167  -2.6554975402
H    0.0083168193   1.1784888338   1.0117785192
H    0.4359350549  -2.2120475265  -1.5999135590
H   -2.0318709435   4.6047670070  -0.4373509172
H    2.3951449935   1.2276085669   1.3294571771
H    2.8585551542  -2.1353096716  -1.2811972030
H    4.3698877153   1.7794724754   0.1303714083
H    4.5752913514  -2.4962850652   0.3391567188
H    6.8019981181   1.9078647717   0.4141487771
H    7.0101666936  -2.3622627295   0.6008801764
H    8.1433719604  -0.1612119830   0.6455229742
*