! 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    3.9022808103   1.0727757202  -0.9100321536
O    1.3384350375   1.8850164919   0.6895867227
O    3.5005354804  -0.1850758793   0.8908660646
N    0.7594900702  -0.1711475999   0.0175584503
C    1.8882834992  -0.1375794885  -0.9117480253
C   -0.2017836677  -1.2227511588  -0.0601487802
C   -1.1406320129  -1.1976989082  -1.0970934601
C   -0.1733707806  -2.2569259452   0.8795208922
C    0.5632934835   0.9387307992   0.7707890664
C   -0.6380077111   0.9904430469   1.6922957693
C    2.1565342240  -1.4892901747  -1.5635228796
C    3.1584255185   0.2607648329  -0.1761792337
C   -2.0689114104  -2.2296700276  -1.1730504641
C   -1.1278289087  -3.2657292482   0.7765239843
C   -1.8722385042   1.4316819803   0.9456488880
C   -1.1659923914  -0.0920071236  -2.1074006394
C    0.8284207294  -2.2882962754   1.9933378705
C   -2.0669880180  -3.2546581850  -0.2412094278
C   -2.9500239914   0.5684011819   0.7832499034
C   -1.9367896490   2.7041692787   0.3810829924
C   -4.0662015550   0.9606120943   0.0579816975
C   -3.0531224749   3.0992719899  -0.3413687856
C   -4.1193607192   2.2253480024  -0.5101738816
C    5.1822041893   1.4362080265  -0.3915406697
H    1.6974616199   0.5985857799  -1.6974174624
H   -0.3993271187   1.7064982868   2.4796580804
H   -0.8202744897   0.0305691697   2.1728661656
H    2.3517662062  -2.2665627036  -0.8256486099
H    1.3270727556  -1.8094310273  -2.1907091734
H    3.0310201085  -1.4077936676  -2.2088094869
H   -2.8069125313  -2.2219335903  -1.9652996711
H   -1.1251134071  -4.0726087419   1.4988070717
H   -0.3393661615  -0.1695030411  -2.8176578151
H   -2.0875617438  -0.1232738416  -2.6859839712
H   -1.1050026807   0.8931968938  -1.6449790345
H    0.9246095865  -3.2956553445   2.3956526905
H    1.8140846452  -1.9525798127   1.6784501147
H    0.5256882093  -1.6434842771   2.8222609533
H   -2.7989468266  -4.0488777214  -0.3092851867
H   -2.9138882564  -0.4234545117   1.2174051250
H   -1.1093637533   3.3923691372   0.5059762750
H   -4.8936156167   0.2740695299  -0.0655913890
H   -3.0898586014   4.0905362760  -0.7741332561
H   -4.9885431369   2.5309328388  -1.0778275413
H    5.0900688264   1.9843928746   0.5456159372
H    5.6355112771   2.0802490136  -1.1391034143
H    5.8149986826   0.5621950798  -0.2396757176
*