! 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   -0.3892755731  -1.0352574132  -0.9757236492
O    1.5163728852  -0.4417752399   1.4495462976
O   -2.2681097260  -0.6510490117  -2.1354546612
O    0.3217111056   1.4692308407  -2.2009575683
N   -0.3331311353   1.4797632497  -0.0400288876
N    1.7561573343   2.3493632751  -0.6759180930
N    3.9344196270   2.6667151842  -0.6811620247
C   -1.6142622211   0.8993088345  -0.4207087016
C   -2.5765213289   1.9290207319  -1.0047780435
C    0.0023301031   1.4483909734   1.3845433018
C   -1.4552880705  -0.3344641460  -1.3008897838
C    0.5293239567   1.7352244248  -1.0334241327
C   -2.8228621060   3.0873994856  -0.0514702778
C    0.3331674650   0.0806801247   1.8474137964
C   -0.1009958371  -2.2689200621  -1.6527043397
C   -0.2887071829  -3.4455755986  -0.7203040823
C   -0.3434912912  -0.8213020641   2.5969172715
C   -1.7029959172  -3.5847329491  -0.1600400831
C    1.9787874401   3.5095568430   0.0319725412
C    2.9705821494   1.8947967115  -1.0877979937
C    0.4810594600  -1.9847326423   2.6646551732
C    1.5906966702  -1.6961848522   1.9479296846
C    3.3253807335   3.6835238363   0.0095460371
C   -1.8344980451  -4.8185538005   0.6736971517
C   -2.1236869759  -4.8356140488   1.9694633893
H   -2.0634130294   0.5205016808   0.5045106058
H   -2.2047075244   2.3006365439  -1.9607243499
H   -3.5220145805   1.4268253895  -1.2101138006
H   -0.8573495290   1.8148713293   1.9439087362
H    0.8151825036   2.1368940664   1.6014039740
H   -3.5515813854   3.7780815518  -0.4747532985
H   -3.2180141966   2.7417956863   0.9057218684
H   -1.9155645966   3.6596624576   0.1460771514
H    0.9396296331  -2.1999685452  -1.9689848535
H   -0.7194027540  -2.3700190605  -2.5441909396
H    0.4226756017  -3.3803208966   0.1050566936
H   -0.0252413633  -4.3401800757  -1.2916821322
H   -1.3135928426  -0.6757688919   3.0447683342
H   -2.4174267252  -3.6267541917  -0.9890013045
H   -1.9579201378  -2.7103026142   0.4439806051
H    1.1838706367   4.1099447170   0.4412761909
H    3.0813896103   0.9892266683  -1.6631655847
H    0.2671339850  -2.9125725935   3.1691650185
H    2.4829224729  -2.2558713766   1.7180844528
H    3.8888698876   4.4911183833   0.4478544852
H   -1.6567975753  -5.7607938642   0.1610610891
H   -2.1899103345  -5.7637880168   2.5228279651
H   -2.3044929874  -3.9233092359   2.5268187337
*