! 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   -4.6061761308   0.4550617269   0.0377931797
O   -1.2659075579  -0.6010546757  -0.6247904017
N   -2.2329170867   1.5029542886  -0.6879271587
N   -2.7365923987   1.6128432416  -1.9227715647
N   -1.9080062316   3.5799356956  -1.2316076593
C   -3.7497954962  -1.4948716293   1.1211811333
C   -3.5642974385  -0.4861831616  -0.0345853270
C   -2.1974544093   0.2355836824   0.0028016403
C   -2.6052707040  -2.5098926767   1.1685391438
C   -3.8422907956  -0.7883388116   2.4759069129
C   -5.0516326002  -2.2605280576   0.8682814341
C    0.0678175689  -0.4614615308  -0.3874625164
C   -1.7407857340   2.6801903678  -0.2956488238
C    0.9074108392  -1.1217653980  -1.2800929101
C    0.6190524661   0.2444983958   0.6747477109
C   -2.5207434019   2.8713650187  -2.1999918064
C    2.8528492971  -0.3966278611  -0.0323312667
C    2.2769646232  -1.0887319900  -1.1005160095
C    1.9967854742   0.2673077826   0.8414371746
C    4.3147407437  -0.3784407489   0.1685521694
C    4.8585206140  -0.4210968360   1.4541266801
C    5.1883469893  -0.3251792006  -0.9192619294
C    6.2319473646  -0.4101540492   1.6461155196
C    6.5620351737  -0.3159106361  -0.7273761271
C    7.0902975821  -0.3583011322   0.5560092212
H   -3.6073280044  -1.0431301784  -0.9801383565
H   -1.9270338670   0.4673881599   1.0354270036
H   -2.4563370047  -3.0081188373   0.2091435410
H   -1.6540204090  -2.0718057860   1.4744436216
H   -2.8408222891  -3.2829354386   1.9023395639
H   -3.9824418470  -1.5269969533   3.2674284994
H   -4.6818858970  -0.0954250490   2.5275277016
H   -2.9347223973  -0.2337788135   2.7253415321
H   -5.9242594509  -1.6080633658   0.8799720666
H   -5.1987563258  -3.0192653714   1.6392530135
H   -5.0296857046  -2.7750913020  -0.0952215209
H   -4.7180236345   0.8526403291  -0.8323701178
H   -1.2879280516   2.8395166470   0.6703179136
H    0.4805032109  -1.6737826775  -2.1076226802
H    0.0158036017   0.7771621598   1.3963427256
H   -2.8239668532   3.3009717065  -3.1416259268
H    2.9038691939  -1.6308385122  -1.7969321426
H    2.4005230649   0.8333695140   1.6710198685
H    4.2045191325  -0.4852076130   2.3148512901
H    4.7944838049  -0.2720110920  -1.9266149891
H    6.6314750555  -0.4516116471   2.6509567320
H    7.2211334117  -0.2684708320  -1.5843003292
H    8.1618771311  -0.3518886840   0.7054831037
*