! 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    0.8580432432  -0.9700883048   1.6617060888
O   -2.1409964314  -0.1427988246  -1.5876157720
O    0.6826565498  -0.5335933667  -0.5253830573
O   -0.3490900616   2.1972210158  -2.3066714248
N   -0.3803829586   1.9287545751  -0.0427580826
N    1.6071158733   2.4267965309  -1.1817019405
N    3.5205357490   3.3825726436  -0.6601777050
C    0.3418447367   1.2580953603   1.0366621482
C   -0.2956574162   1.4525602129   2.4102819947
C   -1.8340032135   1.7474975124  -0.0753640842
C    0.6130462432  -0.1901952975   0.6286343859
C    0.2154743619   2.1554840858  -1.2376204879
C   -0.4354031430   2.9186233496   2.7895979302
C   -2.2700310540   0.3520061821  -0.3344812150
C    1.2248349193  -2.3415218093   1.4222631254
C    0.0067957189  -3.2161023665   1.2138981550
C   -2.7813538981  -0.6014532307   0.4831343041
C    0.4097748136  -4.6786419226   1.0254912201
C    2.5504222654   1.8829751659  -2.0204771766
C    2.2505126836   3.3281426902  -0.3885131887
C   -2.9738935574  -1.7641603433  -0.3220242614
C   -2.5607756456  -1.4263509322  -1.5639648264
C    3.7205943091   2.4756330533  -1.6711137308
C   -0.7911620928  -5.5593231895   0.8987812508
C   -1.1229842052  -6.2427502874  -0.1895661175
H    1.3387376373   1.6980506892   1.1192041824
H   -1.2560882119   0.9403706194   2.4872891848
H    0.3577881615   0.9704193222   3.1362763064
H   -2.2476508448   2.4376851785  -0.8089568275
H   -2.2410575531   2.0557565305   0.8848919401
H   -0.8090361001   3.0055357983   3.8090445492
H    0.5274485952   3.4304974708   2.7491877255
H   -1.1260369569   3.4633404573   2.1459563928
H    1.7671884749  -2.6401247626   2.3184955504
H    1.9123716058  -2.4019342896   0.5770787722
H   -0.5564349442  -2.8828012832   0.3405708641
H   -0.6574347944  -3.1232374045   2.0774034754
H   -2.9974990115  -0.4929191194   1.5340048827
H    1.0070752645  -5.0015893042   1.8845786527
H    1.0440238983  -4.7802467132   0.1409885457
H    2.3117375173   1.1290951222  -2.7506420743
H    1.7326799846   3.9353706683   0.3375995569
H   -3.3566804882  -2.7222800835  -0.0117882735
H   -2.5162045000  -1.9660461749  -2.4960708957
H    4.6978694949   2.2967394023  -2.0888471308
H   -1.4363303204  -5.6110784142   1.7718537137
H   -2.0174880163  -6.8511963025  -0.2257857798
H   -0.5156668066  -6.2172078109  -1.0872171791
*