! 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    0.2140587604  -1.5604630585   0.5793600317
O   -2.6560918291   0.4979209462  -1.6160499342
O    0.1993093034  -0.4392941202  -1.3511496801
O   -0.7097352026   2.8266184562  -2.0214999370
N   -0.4014606251   1.8736528664   0.0279295546
N    1.4176728370   2.5403273934  -1.2915610942
N    3.5054813938   3.1193870860  -0.8985252153
C    0.3630049165   0.8127347570   0.6850744406
C    0.0641265704   0.6834445266   2.1745035724
C   -1.8508590445   1.8480510958   0.2493539945
C    0.2234307412  -0.4659568055  -0.1435364004
C    0.0138334945   2.4085169872  -1.1453414875
C    0.3009529109   1.9801063428   2.9325279465
C   -2.5060116111   0.6232219708  -0.2756093364
C    0.1131785075  -2.8260038809  -0.0968233902
C   -0.0682878189  -3.8988255980   0.9499870430
C   -2.9438483691  -0.5033871467   0.3396970619
C    1.1126063666  -4.0366413044   1.9112546058
C    2.1172393906   2.2646837141  -2.4424478880
C    2.3071039957   3.0589025321  -0.3990488950
C   -3.3833797226  -1.3849419040  -0.6930051937
C   -3.1774090559  -0.7243917650  -1.8548740628
C    3.4003575690   2.6145093779  -2.1712606277
C    0.8700221579  -5.1001874549   2.9330856227
C    1.5936325668  -6.2045705723   3.0730696572
H    1.4260290988   1.0536733456   0.6181524357
H   -0.9464758365   0.3143070943   2.3563920965
H    0.7355233297  -0.0788028491   2.5699125733
H   -2.2822326507   2.7520155223  -0.1770800327
H   -2.0359282968   1.9038051886   1.3205593189
H    0.1583372534   1.8202945357   4.0008363016
H    1.3207571006   2.3426162196   2.7911377088
H   -0.3790571081   2.7771185704   2.6311992099
H    1.0185107872  -2.9949666065  -0.6847459554
H   -0.7392308585  -2.8073745490  -0.7785209671
H   -0.2138138547  -4.8405892335   0.4154038588
H   -0.9919081427  -3.7149354324   1.5061317004
H   -2.9494058914  -0.6897489190   1.4016371099
H    1.2780372091  -3.0848274166   2.4250240218
H    2.0236492819  -4.2570252608   1.3481960364
H    1.6538881665   1.8359386105  -3.3142961907
H    2.0115464409   3.4089453949   0.5777801905
H   -3.7922314661  -2.3756328380  -0.5811375678
H   -3.3582153786  -0.9787958490  -2.8867877050
H    4.2556675337   2.5287717807  -2.8214934728
H    0.0229415953  -4.9382268969   3.5948129889
H    1.3610299064  -6.9418865055   3.8306472414
H    2.4450094793  -6.4137527680   2.4352933993
*