! 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   -0.9016037673  -2.7594810437  -0.5313456734
O    2.5724485066   2.2689723811   0.2813603527
O    0.5731891752   3.2511417467   0.5015532556
N   -0.9929615835  -0.5013054867  -0.2914294048
N    1.0401729143  -1.5874120819  -0.6274132663
N   -1.5199784366   1.5826829663   0.1401348490
N    0.8023731291   1.0042209522  -0.0165517716
C    3.0609017628  -2.6328305241   0.3165184802
C    1.9446809193  -2.7182609808  -0.7137732116
C   -2.3955383645  -0.4291903033  -0.2557092823
C    3.9934130094  -1.4406498092   0.1324593082
C   -2.7102372276   0.8996397814   0.0169003980
C   -0.4789503337   0.7585414981  -0.0448571825
C   -0.2733526509  -1.7164181142  -0.4883135020
C   -3.4065012038  -1.3596768619  -0.4444325556
C   -4.0100678227   1.3550989782   0.1187965976
C    5.1100222816  -1.4144573195   1.1649081052
C   -4.7174861494  -0.9080982665  -0.3438930754
C   -5.0196997055   0.4222784979  -0.0661225051
C    1.2416942053   2.2547957562   0.2725886702
C    3.2082540261   3.5078647762   0.5778703265
H    3.6436790341  -3.5551416882   0.2434388515
H    2.6277022192  -2.6191057520   1.3208988684
H    1.3777410938  -3.6353942235  -0.5725464103
H    2.3721893599  -2.7620279903  -1.7187786485
H    4.4224742091  -1.4714881915  -0.8733944647
H    3.4372720003  -0.5007597724   0.1981222239
H    1.4232519921  -0.6505732802  -0.5111821934
H   -3.2068634777  -2.3949510746  -0.6614117949
H   -4.2242894544   2.3932616599   0.3317251368
H    5.7711451622  -0.5606836291   1.0130078392
H    4.7097103544  -1.3438655885   2.1778679845
H    5.7201565462  -2.3179233212   1.1142280284
H   -5.5216595855  -1.6167762408  -0.4871300669
H   -6.0525256943   0.7342008347   0.0052009307
H    4.2759724843   3.3099356996   0.5448247788
H    2.9666876393   4.2736607593  -0.1594700767
H    2.9456244813   3.8698480819   1.5721228799
H   -1.4015706705   2.5661582403   0.3391601338
*