! 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   -0.6600366002  -2.7870375807   0.0886487459
O    2.5910268970   2.4146604512   0.4821058175
O    0.5988654911   3.3478296705   0.0658085573
N   -0.8693836425  -0.5245876116   0.1904873706
N    1.1443931763  -1.5698952621   0.7244248547
N   -1.4422661678   1.5745346528  -0.0740908513
N    0.8629829803   1.0653123627   0.3606822988
C    2.7178950331  -2.9099374517  -0.6553136734
C    2.0899450735  -2.6687570091   0.7118128096
C   -2.2536975614  -0.5017716440  -0.0438857232
C    3.3750783015  -1.6802652976  -1.2761972092
C   -2.5991535109   0.8371186122  -0.2067058944
C   -0.3940468536   0.7738093016   0.1688823272
C   -0.1116784098  -1.7242759086   0.3193293515
C   -3.2265562056  -1.4879121762  -0.1031369614
C   -3.8962352516   1.2490524824  -0.4429181980
C    4.4172542920  -1.0118705397  -0.3902068533
C   -4.5344324528  -1.0801970336  -0.3394557868
C   -4.8677573766   0.2609434424  -0.5098148997
C    1.2763624602   2.3547460685   0.2831163375
C    3.1975845620   3.7017945173   0.4319606765
H    1.9576514560  -3.2969132745  -1.3389320438
H    3.4602980144  -3.7046561571  -0.5380657156
H    2.8580580825  -2.4330951521   1.4477969524
H    1.5980957618  -3.5737615350   1.0650651414
H    3.8430296272  -1.9830274700  -2.2157416955
H    2.6093284784  -0.9498232571  -1.5510702786
H    1.5001935011  -0.6145736083   0.7426686418
H   -2.9990498383  -2.5321805358   0.0272429756
H   -4.1386399959   2.2955064271  -0.5665925481
H    5.1702851369  -1.7258947598  -0.0503413326
H    4.9367321263  -0.2191250932  -0.9294786045
H    3.9773993593  -0.5512703250   0.4964401814
H   -5.3106392976  -1.8313715319  -0.3914944391
H   -5.8966288067   0.5382815584  -0.6937206378
H    4.2563986710   3.5390652287   0.6142171457
H    3.0749810876   4.1699276517  -0.5449503709
H    2.8042164831   4.3659669554   1.2018518923
H   -1.3520248989   2.5784682573  -0.1417532519
*