! 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    3.5897406286   1.1979451571  -0.4303874263
O    0.5032596663   1.6640628277  -0.6466234134
O    2.4229888964   0.5536067165   1.3608380406
N    0.5667292691  -0.5713192895  -0.5234231537
C    2.0065740322  -0.5024755957  -0.7754975027
C   -0.1056941887  -1.8300774010  -0.5534311229
C   -0.4369055416  -2.3796553535  -1.7973066297
C   -0.3995526648  -2.4896368168   0.6417464976
C   -0.0998366303   0.6072832837  -0.5125253893
C   -1.6073364350   0.5805026766  -0.3593282829
C    2.6999824963  -1.8459597565  -0.5849818191
C    2.6540117345   0.4890966533   0.1787999368
C   -1.0730872336  -3.6152216006  -1.8271531208
C   -1.0368575004  -3.7266688575   0.5708287928
C   -2.0967233404   1.7720780863   0.4124615728
C   -0.1072614139  -1.6647376649  -3.0733670188
C   -0.0973865824  -1.8867523384   1.9792040895
C   -1.3698371217  -4.2862623312  -0.6503531548
C   -2.3148794107   1.6732369385   1.7832920498
C   -2.3163806849   2.9951400311  -0.2148183046
C   -2.7434738144   2.7720147405   2.5158549357
C   -2.7467352032   4.0952587964   0.5135333550
C   -2.9597122316   3.9876632474   1.8820542592
C    4.3521868249   2.1039262733   0.3700111328
H    2.1835749151  -0.1598306830  -1.7986810948
H   -1.9527161283  -0.3408742750   0.1064036065
H   -2.0271106624   0.5840642290  -1.3708527520
H    3.7704430294  -1.7235685770  -0.7488974928
H    2.5540169252  -2.2431776708   0.4189693690
H    2.3487590690  -2.5840735150  -1.3038060335
H   -1.3370765363  -4.0549659093  -2.7807907641
H   -1.2715727820  -4.2538585908   1.4873550456
H    0.9699870905  -1.6154429353  -3.2458186627
H   -0.5440566070  -2.1798141934  -3.9272069093
H   -0.4802520559  -0.6393743418  -3.0847482010
H    0.7621409934  -1.2215180525   1.9616151952
H   -0.9479058307  -1.3011998534   2.3394580947
H    0.0850365515  -2.6631164338   2.7215086211
H   -1.8629359236  -5.2488196172  -0.6872996989
H   -2.1537471022   0.7273381948   2.2874528190
H   -2.1603821576   3.0870417392  -1.2825590669
H   -2.9098497334   2.6760461344   3.5808785018
H   -2.9173639959   5.0387538962   0.0115947701
H   -3.2960997671   4.8451775745   2.4497955694
H    3.7172815837   2.8693647751   0.8151564821
H    5.0602514630   2.5750161921  -0.3051269818
H    4.8974228989   1.5818456626   1.1556001907
*