! 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   -2.7801503267  -0.6974815555  -1.8003308527
O   -0.8373478978   1.0059512269  -0.6705797174
N   -2.9010930193   1.5948359910   0.0725806330
N   -3.6389332282   1.8551506679  -1.0145725633
N   -4.2066181284   3.2248272209   0.6641600361
C   -3.5276337038  -1.4978543984   0.4176503664
C   -2.4419572166  -0.7993450397  -0.4389958185
C   -1.9209384526   0.5442812779   0.1046512379
C   -3.0397498713  -1.6267643410   1.8624871708
C   -4.8856738134  -0.7931197446   0.4026487298
C   -3.7126365699  -2.9051940555  -0.1594941033
C    0.4197333838   0.5537559642  -0.4214062487
C   -3.2542711266   2.4197810849   1.0619303712
C    0.7665864162  -0.3262411996   0.5976584450
C    1.4110965487   1.0465832774  -1.2672495737
C   -4.4047946450   2.8337853747  -0.6102043110
C    3.1001160499  -0.2098292608  -0.0677536611
C    2.0952716871  -0.6929005520   0.7647841865
C    2.7269793137   0.6679033449  -1.0893356339
C    4.5084496921  -0.6099953715   0.1164062427
C    5.3402033708  -0.8191926670  -0.9856529345
C    5.0436737386  -0.7870002620   1.3939661256
C    6.6655664804  -1.1906781092  -0.8160256398
C    6.3687260121  -1.1604983556   1.5636756071
C    7.1861370549  -1.3628711115   0.4596296891
H   -1.5739114339  -1.4686618945  -0.4042367295
H   -1.6322821667   0.4453569824   1.1527744180
H   -3.7176574492  -2.2651292903   2.4313624773
H   -2.0471848843  -2.0815672747   1.9201967224
H   -3.0035172185  -0.6689174741   2.3855138327
H   -5.2567780019  -0.6270054174  -0.6096644856
H   -4.8826988286   0.1620032615   0.9286585143
H   -5.6223746228  -1.4199804420   0.9088427480
H   -4.1196742913  -2.8810757119  -1.1704477454
H   -4.4051584332  -3.4789043892   0.4587747331
H   -2.7691784383  -3.4549240387  -0.1913595101
H   -3.4116835726   0.0277234764  -1.9096366902
H   -2.7941507373   2.3996320998   2.0372083068
H    0.0356918958  -0.7509565168   1.2722532124
H    1.1451531585   1.7374504866  -2.0570132317
H   -5.1339794640   3.2875820208  -1.2621340745
H    2.3359448968  -1.3921293993   1.5553439298
H    3.4788828034   1.0832849851  -1.7481610645
H    4.9449644369  -0.7100343271  -1.9879196929
H    4.4263255915  -0.6128551146   2.2665906760
H    7.2908216280  -1.3529157256  -1.6842561340
H    6.7656539163  -1.2853442073   2.5626671487
H    8.2201792712  -1.6523267028   0.5922442713
*