! 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   -1.2039081469  -0.8280309310  -0.3374784145
O    1.7042225822  -0.8994062958  -1.0460367228
O   -2.9817559531   0.1004526170   0.6616114295
O   -0.9836949332   2.0507611778  -0.8773903652
N    0.3973621700   1.1223371821   0.6528741742
N    1.2517991544   2.3178048751  -1.1810373604
N    2.5137606009   2.7105376108  -2.9406066050
C   -0.7565641431   0.6549980701   1.4179594728
C   -1.3524397969   1.7476155955   2.2969096412
C    1.6879405595   0.4918390818   0.9326801739
C   -1.7900228073  -0.0305985120   0.5287774343
C    0.1346769168   1.8234516347  -0.4609465647
C   -0.3548449941   2.2751600786   3.3155033787
C    1.7968407586  -0.8453883337   0.3010419857
C   -1.9825950016  -1.5949634851  -1.2639683715
C   -2.2421249758  -3.0120589644  -0.7944912708
C    1.9392405118  -2.0920708496   0.8066959823
C   -3.1911400679  -3.1595345256   0.3911652206
C    2.2973861189   3.0972578273  -0.7390029015
C    1.4334971756   2.1255273356  -2.5154518083
C    1.9198194342  -2.9811558307  -0.3118522355
C    1.7655264936  -2.2001689357  -1.4049715451
C    3.0549630334   3.3287351251  -1.8418247788
C   -2.6284132403  -2.9482293500   1.7643921595
C   -1.3483368141  -2.8964865759   2.1157494827
H   -0.3840967338  -0.1392966266   2.0756480613
H   -1.7324149108   2.5645864679   1.6806339399
H   -2.2113577342   1.3284697464   2.8222967223
H    1.7899068214   0.3852432434   2.0111793661
H    2.5039564531   1.1413841299   0.6228628202
H   -0.8228580184   3.0270674351   3.9505422720
H    0.0098968949   1.4788413811   3.9673977249
H    0.5099239181   2.7456645726   2.8453588649
H   -1.3869066263  -1.6158560860  -2.1758517681
H   -2.9197592084  -1.0831087158  -1.4899549769
H   -1.2933638788  -3.5235536359  -0.6110960399
H   -2.6884550465  -3.5197645352  -1.6532250364
H    2.0315630609  -2.3480926766   1.8502200937
H   -3.6187103720  -4.1679820411   0.3737513626
H   -4.0499471298  -2.4962975920   0.2560208396
H    2.3849958622   3.4414376791   0.2776927703
H    0.7544611705   1.5356456953  -3.1107457862
H    2.0037067813  -4.0555446329  -0.2977180098
H    1.6977617056  -2.4152395021  -2.4592972953
H    3.9579123319   3.9141944429  -1.9052842338
H   -3.3776133671  -2.8742769551   2.5476341268
H   -1.0632146540  -2.7802347890   3.1539035914
H   -0.5374165939  -2.9649221514   1.4024809905
*