! 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    0.0922558263  -1.1595838052  -0.4298668093
O   -3.5968327872   0.2891160717   0.2602669813
O   -1.2971396543  -1.5727097295   1.2754124116
O    0.0797536383   1.7376077450  -2.2019761218
N   -0.4199388492   1.5164132531   0.0123718188
N    1.7977725060   1.4924383357  -0.7490853989
N    3.9263663264   1.0308579561  -1.0794643879
C   -0.1781185177   0.5772728203   1.1122265353
C   -0.8457398174   0.9859661930   2.4161601331
C   -1.8170144433   1.8622075336  -0.2522516560
C   -0.5533957987  -0.8399361901   0.6730450272
C    0.4203949021   1.5692926578  -1.0512554959
C   -0.4032314551   2.3573925326   2.8994973201
C   -2.6733734271   0.7071058372  -0.6422715426
C   -0.1038236071  -2.4534424873  -1.0184071313
C    0.5073962830  -3.6004414796  -0.2358174692
C   -2.7233440220  -0.0861157269  -1.7414331116
C    1.9541975726  -3.3825327810   0.2112237382
C    2.4871328079   2.0669538138   0.2985146924
C    2.7216269476   0.8837887784  -1.5432749174
C   -3.7353087110  -1.0595510449  -1.4929615689
C   -4.2271388377  -0.7821063036  -0.2635410652
C    3.7906691301   1.7715214057   0.0697875298
C    2.0952015358  -2.5033217929   1.4145785471
C    2.8870746008  -1.4410066031   1.4999670621
H    0.8970820550   0.5375510405   1.3017122457
H   -1.9327500142   0.9399613290   2.3429718775
H   -0.5675189535   0.2404181334   3.1627111860
H   -1.8336047177   2.6265827680  -1.0259184780
H   -2.2251020506   2.3347961630   0.6410886862
H    0.6789527895   2.4047970693   3.0321753722
H   -0.6904936714   3.1571546829   2.2164433131
H   -0.8575092050   2.5798132709   3.8646284196
H    0.3768611938  -2.3686698715  -1.9918867455
H   -1.1698245479  -2.6231157032  -1.1867851848
H    0.4677060667  -4.4621659102  -0.9068719649
H   -0.1105882273  -3.8609026774   0.6250633037
H   -2.1056732765   0.0038497845  -2.6197145595
H    2.5584142027  -2.9960932813  -0.6143986967
H    2.3682665371  -4.3638086855   0.4626912166
H    2.0106587037   2.6570869838   1.0626263607
H    2.4479713979   0.3409077134  -2.4337026595
H   -4.0516178240  -1.8574482939  -2.1447047907
H   -4.9993537365  -1.2325346807   0.3388337453
H    4.6417468858   2.0602546182   0.6649544171
H    1.5109392266  -2.7954479815   2.2838113871
H    2.9666216782  -0.8629358341   2.4118436923
H    3.4879570979  -1.1120737406   0.6608426224
*