! 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    0.3695372099  -1.7324524045   0.4560902545
O   -2.5423867262   0.1315346424  -1.6016246396
O    0.2713365800  -0.8077848619  -1.5719392298
O   -0.3025803937   3.9127733452  -0.6098574114
N   -0.2052920391   1.6657452178  -0.2690992500
N    1.6131243083   2.8550732913  -1.1757491732
N    3.5832584945   3.6968699324  -1.6933538662
C    0.6142466987   0.6180179271   0.3373766148
C    0.4873974584   0.5864499063   1.8623601941
C   -1.6362576197   1.6497210221   0.0632047223
C    0.3721030967  -0.7134309107  -0.3721064740
C    0.3016947965   2.8600684904  -0.6513965102
C    0.8121324081   1.9285944222   2.4999785318
C   -2.2813453364   0.3643163834  -0.2914607635
C    0.1402677446  -3.0531941917  -0.0633770835
C   -0.3202355813  -3.9303879812   1.0768851842
C   -2.6782284898  -0.6992134504   0.4490150430
C    0.6968354158  -4.0699647751   2.1988254425
C    2.2281960180   1.9305367955  -1.9967769677
C    2.4783114825   3.9024584613  -1.0446206949
C   -3.2027038336  -1.6584913856  -0.4677443755
C   -3.0877572787  -1.0994436712  -1.6941739048
C    3.4323647824   2.4732000320  -2.3008677910
C    0.2877668052  -4.9736571367   3.3185217573
C   -0.8549372380  -5.6437736448   3.4240302905
H    1.6628453432   0.8421334053   0.1261961134
H   -0.5020729001   0.2501178971   2.1759451687
H    1.1925109548  -0.1570527578   2.2341223324
H   -2.1193436713   2.4636177776  -0.4737901506
H   -1.7914969631   1.8401386989   1.1268805130
H    0.0938379811   2.7084788909   2.2431613750
H    0.8028988896   1.8360590328   3.5857047172
H    1.8053392785   2.2798293080   2.2142863477
H    1.0686381049  -3.4247320735  -0.5040331845
H   -0.6199323642  -3.0189282784  -0.8442947916
H   -0.5369272487  -4.9114915376   0.6464795640
H   -1.2688620923  -3.5487302477   1.4652301015
H   -2.5989140585  -0.7952178153   1.5200640108
H    0.9293038464  -3.0896349466   2.6267244888
H    1.6468667772  -4.4333778285   1.7912943949
H    1.7529622642   1.0179480674  -2.3123678562
H    2.2492663008   4.7670991959  -0.4424482473
H   -3.6061123602  -2.6316031601  -0.2403582810
H   -3.3517420877  -1.4391146288  -2.6828245554
H    4.1994986886   2.0524504464  -2.9304998908
H    1.0185736268  -5.0705222048   4.1161531309
H   -1.0527815027  -6.2726021227   4.2828005120
H   -1.6345991616  -5.6017130699   2.6731905790
*