! 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   -0.2013212183  -0.8893074070   1.2726990028
O   -1.0057378508  -0.6320399611  -1.7038625193
O   -2.0518416540  -0.5662299857   2.4804134337
O    1.6844113884   2.3712793046   1.3363775592
N   -0.2277009461   1.6227857612   0.3632989601
N    1.6803966516   2.1571527174  -0.9123363477
N    3.0713853182   2.9890235944  -2.4064028670
C   -0.8333549661   1.3448442516   1.6602567546
C   -2.0343133898   2.2297356133   1.9798460040
C   -1.1288166734   1.6292901341  -0.7907226176
C   -1.1280361986  -0.1383853076   1.8317886348
C    1.0464833001   2.0592903223   0.3504880641
C   -1.6946226032   3.7094309418   1.8961902964
C   -1.7472476956   0.3101979651  -1.0760836335
C   -0.3234856429  -2.3153247187   1.3920769875
C    0.8151992923  -2.9437080107   0.6218495757
C   -2.9805282522  -0.1838796558  -0.8091975098
C    0.7003327462  -4.4677195744   0.6383346496
C    1.7341119106   1.2446435183  -1.9456856573
C    2.5230063261   3.1764487152  -1.2443648102
C   -2.9947809372  -1.5242724346  -1.3005224597
C   -1.7690653861  -1.7384154750  -1.8296574678
C    2.5946135385   1.7790854322  -2.8472477131
C    1.7944614743  -5.1172069490  -0.1457104897
C    2.6864657182  -5.9657277188   0.3510823238
H   -0.0743826427   1.5592502877   2.4173385222
H   -2.8878067768   1.9959437843   1.3397797549
H   -2.3496840608   1.9929905553   2.9958327178
H   -0.6113280359   2.0165742375  -1.6651765572
H   -1.9371339146   2.3360919279  -0.5980345043
H   -0.8679730078   3.9636456940   2.5610997906
H   -1.4147775894   4.0223092369   0.8888831227
H   -2.5534186185   4.3111022930   2.1921376726
H   -1.2883977299  -2.6338520977   0.9912082521
H   -0.2829576119  -2.5998927524   2.4463028186
H    1.7707824480  -2.6421034963   1.0575546217
H    0.8059488769  -2.5858096949  -0.4110746518
H   -3.7854638379   0.3424907590  -0.3213772548
H   -0.2660775455  -4.7536546640   0.2092186726
H    0.7093229453  -4.8349041061   1.6677894326
H    1.2067178875   0.3076821934  -1.9362781647
H    2.6667039014   4.0337891341  -0.6065012694
H   -3.8094314752  -2.2285482033  -1.2638092764
H   -1.3179307027  -2.5851282819  -2.3213068002
H    2.9025836824   1.3532406203  -3.7883883905
H    1.8466611010  -4.8528123588  -1.1988143521
H    3.4597348369  -6.4020649328  -0.2681699284
H    2.6765709587  -6.2585630486   1.3949248344
*