! 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    1.1177770829  -1.6634187009  -0.4189564710
O   -2.2888184891   2.3676518084   0.9640566252
O    0.0230336386  -2.5216522335  -2.1775958243
O    1.1893025998   0.6726372427  -2.2077071633
N   -0.2431246871   0.5902013126  -0.4642661332
N    1.3378660116   2.3280054926  -0.6683184555
N    1.5668810702   4.3942861234   0.0613675016
C   -0.8705426663  -0.5823279012  -1.0634441029
C   -1.7262175233  -0.2825551953  -2.2921280711
C   -0.4532690969   0.7666462081   0.9748633470
C    0.1468963017  -1.6905281042  -1.3129335832
C    0.7618230652   1.1396064041  -1.1706555180
C   -2.7918907169   0.7673383459  -2.0247748894
C   -1.8500996114   1.1351345132   1.3087142552
C    2.1719944310  -2.6409238960  -0.4443948830
C    2.1958302177  -3.4059257631   0.8593251522
C   -2.8523061306   0.4419406971   1.8995924630
C    0.9511225719  -4.2464180744   1.0952529768
C    2.6731476724   2.6426282910  -0.8010105815
C    0.7216198520   3.4329061605  -0.1533232229
C   -3.9877228804   1.3082113956   1.9151622455
C   -3.5859330538   2.4590991218   1.3309700960
C    2.7911619832   3.9069021929  -0.3275496606
C    0.9719075478  -5.0734636196   2.3424483957
C    1.9525893673  -5.1357452634   3.2369954170
H   -1.5507587949  -0.9820434105  -0.3030423300
H   -1.1046264423   0.0201436223  -3.1352592437
H   -2.2095820394  -1.2154586437  -2.5837392810
H    0.2546333855   1.4913826809   1.3723180116
H   -0.2249571619  -0.1748014933   1.4784404926
H   -3.4327227178   0.4884547941  -1.1854349225
H   -2.3628106167   1.7464981427  -1.8115043318
H   -3.4305718670   0.8799457526  -2.9007838907
H    3.0995903896  -2.0848322839  -0.5768222024
H    2.0559692650  -3.3130642408  -1.2938047843
H    2.3527392699  -2.7130828040   1.6903495814
H    3.0793171880  -4.0488559771   0.8243248570
H   -2.7919284102  -0.5670310208   2.2761340211
H    0.7866474058  -4.9139511555   0.2420063807
H    0.0610851611  -3.6088863050   1.1319636001
H    3.3990419649   1.9460454362  -1.1842188251
H   -0.3420967495   3.4896988848   0.0082693309
H   -4.9690285952   1.0977226646   2.3080234333
H   -4.0834948841   3.3921370047   1.1204101862
H    3.6902001897   4.4954235365  -0.2423615804
H    0.0812552138  -5.6720759507   2.5093033175
H    1.8673956544  -5.7677006893   4.1119044843
H    2.8718326447  -4.5699748228   3.1440911145
*