! 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    0.9210175620   0.6657139535  -1.2134415743
N    0.8749685729  -2.1530038468  -0.6050406766
N    0.7843639103  -2.9723535477   0.4459305604
N   -1.0766491500  -3.0908538720  -0.8012854870
C    3.2695720053   0.8382942474  -0.4045743613
C    1.8891156056   0.1102273002  -0.3641541598
C    3.9873246454   0.2469242113   0.8203417978
C    1.5807907793   0.1379981640   1.1178164636
C    2.8832287810  -0.0836204998   1.8442249546
C    2.0456643288  -1.3411545140  -0.8406258898
C    3.0532095403   2.3399391527  -0.1986061858
C    4.0442045476   0.6291740186  -1.6984549054
C    0.4289837178   0.3870370270   1.7331375609
C   -0.2431591601  -2.2239805789  -1.3262450502
C   -0.3979710177  -3.5086119722   0.2828176202
H    4.7235232446   0.9452309033   1.2202687232
H    4.5392344925  -0.6535931860   0.5435419418
H    2.9416487087   0.5386749364   2.7372345269
H    2.9615215771  -1.1195886470   2.1822170654
H    2.8803420051  -1.8385412882  -0.3518755231
H    2.2459450136  -1.3516867485  -1.9120827948
H    4.0180835996   2.8425048152  -0.1167332983
H    2.5298335000   2.8009987170  -1.0390065686
H    2.4951729154   2.5679701528   0.7128088560
H    3.4736359937   0.9633343560  -2.5674327145
H    4.9702273972   1.2070847944  -1.6779774308
H    4.3256560165  -0.4123506492  -1.8592679855
H    0.6719182170   1.5387867645  -0.8943239228
H   -0.3990078732  -1.6553183649  -2.2282515413
H   -0.7837445928  -4.2408076567   0.9749623926
C   -0.8908277535   0.6778961008   1.1293607142
C   -3.4079071416   1.2423271908   0.0839744573
C   -1.8736992199  -0.3053342683   1.0660515228
C   -1.2101497058   1.9601463596   0.6852050661
C   -2.4583717884   2.2488155802   0.1543201722
C   -3.1286001535  -0.0349181407   0.5420307071
H   -1.6605581843  -1.3016918034   1.4296406954
H   -0.4779225401   2.7559332413   0.7598161363
H   -2.6830793033   3.2473464306  -0.1947764750
H   -3.8754649338  -0.8153470472   0.4914792255
Cl  -4.9716847313   1.5891829149  -0.5804755909
H    0.4412206348   0.3851244896   2.8212127339
*