! 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   -3.6737088564  -1.0809174287  -1.4010299206
O   -1.0684944258  -1.0837762279  -0.5161633190
N   -2.1197677386   0.9850911893  -0.3014720711
N   -2.0526184802   2.0195794397   0.5455465126
N   -2.2500761181   2.7463066055  -1.5647106690
C   -4.5463926424  -0.8008466178   0.8854725670
C   -3.3592037285  -1.1731556310  -0.0320922058
C   -2.0659000968  -0.3826391836   0.1792356345
C   -5.0584384830   0.6244689852   0.6783511717
C   -5.6864161476  -1.7751259074   0.5633154254
C   -4.1418028948  -1.0015968842   2.3473151565
C    0.2459294642  -0.7909990269  -0.3102127852
C   -2.2322979348   1.4360791241  -1.5555471537
C    1.1465542033  -1.5142776431  -1.0879589323
C    0.7217735368   0.1414598744   0.6032761713
C   -2.1444637825   3.0479299955  -0.2544247282
C    3.0078024038  -0.3741532679  -0.0385016246
C    2.5052198497  -1.3084912686  -0.9477033095
C    2.0902220015   0.3398247506   0.7262354115
C    4.4597432343  -0.1560648071   0.1079805075
C    5.3527117192  -1.2268713960   0.0334391985
C    4.9746390301   1.1231620064   0.3275342063
C    6.7175857368  -1.0251957756   0.1742421479
C    6.3395495916   1.3247096117   0.4692724813
C    7.2173103752   0.2516199830   0.3930516799
H   -3.0893960645  -2.2065489761   0.2309595599
H   -1.8447608036  -0.3224395830   1.2469903143
H   -4.3738673774   1.3772116702   1.0666816498
H   -5.2437477611   0.8423892417  -0.3744980864
H   -6.0046143913   0.7557789544   1.2070457656
H   -6.0991130267  -1.6175373601  -0.4352694099
H   -6.5090387360  -1.6351987708   1.2661929275
H   -5.3670024506  -2.8177769172   0.6377107632
H   -3.7174091516  -1.9938682567   2.5187815860
H   -5.0129564887  -0.9042876731   2.9968684090
H   -3.4126932154  -0.2637534840   2.6865091313
H   -4.2702430719  -1.8012279276  -1.6273046650
H   -2.2743780385   0.7989830602  -2.4221658402
H    0.7761645233  -2.2363346970  -1.8044314078
H    0.0643795628   0.7239067381   1.2325762301
H   -2.1261571906   4.0590728068   0.1198839716
H    3.1834587632  -1.8733632977  -1.5744933865
H    2.4375783928   1.0608914080   1.4551402422
H    4.9780229790  -2.2319962721  -0.1151010619
H    4.3063890554   1.9743541483   0.3684702363
H    7.3912679420  -1.8703085508   0.1209529906
H    6.7182357165   2.3253121919   0.6317543197
H    8.2820553010   0.4089744371   0.5031615134
*