! 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    0.4596726460  -0.9386617986   0.7151092767
O   -1.7372620886  -0.4470806650  -1.6726590608
O   -0.4866844336  -0.5926295147   2.7072561004
O   -0.2270991224   2.8833649686  -1.8496443972
N   -0.3751296156   1.6182850766   0.0332268121
N    1.7042750512   2.3294042211  -0.8071368907
N    3.8025100299   1.6610946636  -0.7681239536
C    0.1542576194   1.3040865361   1.3568805675
C   -0.4182719964   2.2065680093   2.4479712576
C   -1.8170663163   1.4391764961  -0.1463719881
C   -0.0192899774  -0.1779470478   1.6759912361
C    0.2911240922   2.3025829083  -0.9185701084
C   -0.2362972454   3.6806786679   2.1244339381
C   -2.1794813352   0.0429303000  -0.4907226714
C    0.3839914902  -2.3654903685   0.8682730850
C    1.0134764941  -2.9892991622  -0.3564332663
C   -2.9066406050  -0.8982522182   0.1567113655
C    0.9221920644  -4.5158113441  -0.3157792278
C    2.4727323457   3.4496406610  -1.0317753790
C    2.5649086433   1.2797378142  -0.6668221155
C   -2.9090675111  -2.0530586775  -0.6845501792
C   -2.1810519333  -1.7220615952  -1.7742060235
C    3.7572177947   3.0162767500  -0.9835064135
C   -0.4858926000  -5.0114279650  -0.4144818265
C   -1.1154291487  -5.7195493649   0.5152616137
H    1.2325346859   1.4715106954   1.3514299719
H   -1.4703673762   1.9886355201   2.6401462410
H    0.1113170848   1.9704168208   3.3717425324
H   -2.1689315496   2.1311359286  -0.9093364144
H   -2.3376640424   1.7140707594   0.7703587955
H   -0.5588869488   4.2934767031   2.9654674449
H    0.8100146861   3.9241325709   1.9275047384
H   -0.8215443876   3.9936517340   1.2581591250
H   -0.6619838399  -2.6601204176   0.9732122691
H    0.9170711082  -2.6657426367   1.7737242699
H    2.0635767144  -2.6947203664  -0.4196300823
H    0.5195978793  -2.6169410249  -1.2578900419
H   -3.3816481536  -0.7860062329   1.1181435617
H    1.3948253135  -4.8968597648   0.5936204186
H    1.4998903753  -4.9091572264  -1.1565580067
H    2.0443858191   4.4268538960  -1.1752672765
H    2.2263003604   0.2658584736  -0.5280653377
H   -3.3769898938  -3.0044327344  -0.4916213130
H   -1.9113787040  -2.2581021528  -2.6696731937
H    4.6539994562   3.6045636616  -1.0898778202
H   -1.0172925261  -4.7466393452  -1.3249200809
H   -2.1395315053  -6.0444633921   0.3829103701
H   -0.6314147991  -6.0040703905   1.4428631301
*