! 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   -4.4239153822   0.7575424105   0.5940431532
O   -1.3266998775  -0.5627927516  -0.5018968783
N   -2.1948461954   1.5887120374  -0.6370033001
N   -2.3525210345   1.6437317216  -1.9613818532
N   -2.2582051723   3.7100305919  -1.0878245909
C   -3.8075393322  -1.6132685995   0.7995994174
C   -3.6306847091  -0.2712280285   0.0423674487
C   -2.2194644590   0.3287801834   0.0803592574
C   -3.2228775254  -2.7847147827   0.0045481444
C   -3.1831241918  -1.5666266185   2.1930803926
C   -5.3147124993  -1.8677649410   0.9359482934
C    0.0122294279  -0.4404771208  -0.2936304024
C   -2.1519157098   2.8212658046  -0.1322498651
C    0.6167029973   0.5711225811   0.4418620755
C    0.7980802012  -1.4316256723  -0.8752140846
C   -2.3773073030   2.9314572451  -2.1808989354
C    2.8015783429  -0.4027303588   0.0157809638
C    1.9976568775   0.5792723793   0.5868562716
C    2.1701443429  -1.4099914177  -0.7183543083
C    4.2683090928  -0.3826000266   0.1779283159
C    4.9736985187   0.8223702399   0.1708171795
C    4.9852640278  -1.5696352884   0.3415486236
C    6.3523011557   0.8396274328   0.3227936654
C    6.3638719835  -1.5525033654   0.4923404312
C    7.0539187029  -0.3476816150   0.4837332482
H   -3.8994245973  -0.4421349623  -1.0096059704
H   -1.9540591524   0.5636229927   1.1173230872
H   -3.5875046472  -2.7908991895  -1.0252778769
H   -2.1358106328  -2.7855279233  -0.0259548857
H   -3.5312293956  -3.7270562971   0.4612896826
H   -3.4302323016  -2.4740718700   2.7475375603
H   -3.5505309672  -0.7206900816   2.7768242070
H   -2.0930918478  -1.5073526193   2.1600464236
H   -5.8038383165  -1.1616315440   1.6080338611
H   -5.4872668893  -2.8641953767   1.3453362914
H   -5.8224091012  -1.8271650699  -0.0317753679
H   -5.3360862894   0.6169917023   0.3238242245
H   -2.0439598823   3.0235869546   0.9218255611
H    0.0525224387   1.3599477469   0.9184374880
H    0.3300789174  -2.2161547459  -1.4561274362
H   -2.4817071128   3.3301714666  -3.1775469598
H    2.4431444246   1.3688284030   1.1785181948
H    2.7581089691  -2.1844685480  -1.1940034683
H    4.4453163130   1.7562914874   0.0250553200
H    4.4615892872  -2.5170969873   0.3705373426
H    6.8799593563   1.7842676307   0.3070831057
H    6.8987953021  -2.4838664232   0.6242234730
H    8.1293872359  -0.3341542977   0.6011468228
*