! 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    3.9160227029   0.7762251911  -0.7434056833
O    1.7839081220   1.0826271917   1.5476039905
O    1.9484933760   1.6430233933  -1.3301393947
N    0.7785187098  -0.4380297311   0.2420000852
C    2.0197955622  -0.6229461365  -0.5050681494
C   -0.2858048549  -1.3558538726   0.0015366746
C   -1.0606236989  -1.2010089014  -1.1574049623
C   -0.5287039465  -2.3970508760   0.9034977335
C    0.7708012746   0.4556895327   1.2600277987
C   -0.5363272638   0.7004430193   1.9888258884
C    2.9805311601  -1.5856962929   0.1752100430
C    2.6022533682   0.7363010860  -0.8771093785
C   -2.0897931796  -2.1021967881  -1.3924931188
C   -1.5821489376  -3.2711542908   0.6361784202
C   -1.5929973910   1.2797305705   1.0842449670
C   -0.8264893587  -0.0766131042  -2.1172026963
C    0.2589099688  -2.6129262972   2.1639184753
C   -2.3553712415  -3.1297377216  -0.5004608883
C   -1.3855301202   2.5146662711   0.4725862888
C   -2.7776050088   0.5966738277   0.8338989079
C   -2.3428312797   3.0524103755  -0.3750851223
C   -3.7358086861   1.1308543007  -0.0159676401
C   -3.5206382786   2.3592209961  -0.6245129462
C    4.5811873493   1.9769315303  -1.1380416546
H    1.7381284183  -1.0675429535  -1.4645971175
H   -0.3142099812   1.3935204478   2.8007339552
H   -0.9008570124  -0.2160991634   2.4533534375
H    3.3419506553  -1.2108579210   1.1312624135
H    2.4788088021  -2.5379459459   0.3452746780
H    3.8378996711  -1.7918175248  -0.4630918213
H   -2.7038566250  -1.9837995419  -2.2765534994
H   -1.7878706707  -4.0745065536   1.3333070035
H    0.0449993645  -0.2564970811  -2.7509527940
H   -1.6841607679   0.0416202450  -2.7773583786
H   -0.6620092073   0.8675722766  -1.6028214240
H    0.6061778651  -3.6447781140   2.2226854594
H    1.1322049032  -1.9731015003   2.2567997981
H   -0.3655455789  -2.4418135302   3.0430211979
H   -3.1691532970  -3.8170975012  -0.6919594441
H   -0.4671105503   3.0601761097   0.6566994287
H   -2.9494747336  -0.3683929378   1.2957811386
H   -2.1680762894   4.0122674373  -0.8435586498
H   -4.6494214045   0.5823107858  -0.2055935068
H   -4.2665704456   2.7751139810  -1.2892483294
H    4.4210078595   2.1946571676  -2.1934619724
H    5.6389105473   1.8018352465  -0.9652076494
H    4.2555300682   2.8263336865  -0.5382229615
*