! 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   -4.4305633163   0.8735403295   0.4411353521
O   -1.3528332707  -0.7154885755  -0.2983492264
N   -2.0652264091   1.4537096730  -0.7189280009
N   -2.0630933808   1.3794089969  -2.0516801448
N   -1.8999579535   3.5142741349  -1.3764309652
C   -3.9943688723  -1.5191608554   0.8179911704
C   -3.6781183977  -0.2380841860   0.0036068686
C   -2.2372466085   0.2759256904   0.1094392603
C   -3.4778972195  -2.7691512503   0.0991050030
C   -3.4196648850  -1.4521270639   2.2323127343
C   -5.5207246876  -1.6458232120   0.9092461609
C   -0.0141211075  -0.5578342841  -0.1061414771
C   -1.9751905135   2.7262283867  -0.3335067191
C    0.7940634628  -1.5186020593  -0.7066034703
C    0.5681586375   0.4612031309   0.6368949385
C   -1.9552322870   2.6352487053  -2.3962853447
C    2.7786007036  -0.4180729603   0.1433024871
C    2.1674921524  -1.4468734866  -0.5786306976
C    1.9502566950   0.5208267296   0.7513893867
C    4.2482131648  -0.3196142444   0.2374840169
C    4.8680111098   0.1693235334   1.3894245892
C    5.0554794384  -0.7013483813  -0.8365034511
C    6.2489122490   0.2769399375   1.4626190902
C    6.4361808286  -0.5977219683  -0.7619231883
C    7.0398154183  -0.1061082760   0.3876115626
H   -3.8889024163  -0.4526834969  -1.0533397547
H   -2.0519539241   0.5983412247   1.1401433654
H   -3.8742564464  -3.6630781975   0.5838985739
H   -3.8071303330  -2.7944177680  -0.9424196135
H   -2.3937189353  -2.8532179664   0.1081541124
H   -2.3279979066  -1.4706121210   2.2418426514
H   -3.7519319198  -2.3129914148   2.8156529262
H   -3.7475781179  -0.5562825367   2.7628881353
H   -5.7863739392  -2.6007795887   1.3652666401
H   -5.9925943093  -1.6203225466  -0.0770611579
H   -5.9717693284  -0.8654562442   1.5232417975
H   -5.3252413804   0.7910706963   0.0985120096
H   -1.9704718152   3.0312017425   0.7011631838
H    0.3420884251  -2.3242296650  -1.2710859918
H   -0.0141532457   1.2259604772   1.1306267505
H   -1.9119874032   2.9332179250  -3.4318907390
H    2.7705237085  -2.2164594041  -1.0429782037
H    2.3782106562   1.3422525280   1.3115106838
H    4.2702146758   0.4546379075   2.2460104452
H    4.6023102418  -1.0635622537  -1.7507878381
H    6.7084622224   0.6558950145   2.3660883732
H    7.0405376633  -0.8927860327  -1.6096460531
H    8.1169596498  -0.0217580501   0.4446191408
*