! 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    0.2089158446  -1.9735669281   0.2093406549
O   -2.3661873359   2.9824739970   0.2053813739
O   -0.9300236534  -2.7002034016  -1.5693337216
O    0.7677206960  -0.0652236209  -1.9374301220
N   -0.6064543233   0.5496143987  -0.2627222363
N    1.2965404011   1.8304959191  -0.8137378346
N    3.1962174982   2.9442244417  -0.7292061617
C   -1.4947218978  -0.5633120149  -0.5844933039
C   -2.4271641400  -0.2707689416  -1.7586820329
C   -0.8735399130   1.2294981108   1.0028922386
C   -0.7060302702  -1.8580832254  -0.7363680269
C    0.4673643958   0.7092396466  -1.0479233502
C   -3.6969952129  -1.1077270213  -1.7257001095
C   -2.1971778466   1.9006803887   1.0033265403
C    1.0934378355  -3.1021040968   0.1548917151
C    2.1576992046  -2.9108011681   1.2117968040
C   -3.3569658598   1.6175930769   1.6421976731
C    3.1740572497  -4.0516791113   1.1632189775
C    0.9624648722   3.1568471996  -0.6351589780
C    2.6574493592   1.7724403211  -0.8795705504
C   -4.3046390551   2.5957337637   1.2112850727
C   -3.6478156602   3.3926172361   0.3395611648
C    2.1461166120   3.8173251242  -0.5879051453
C    4.2766705823  -3.8650930671   2.1550600943
C    4.5723782432  -4.7127963782   3.1331151883
H   -2.1192852055  -0.7110603049   0.3032432701
H   -2.7056576830   0.7830308131  -1.6997498063
H   -1.9049729273  -0.4004081890  -2.7076869173
H   -0.0707632330   1.9259357800   1.2365107178
H   -0.8702724574   0.4850253637   1.8010796284
H   -3.4971575825  -2.1732533446  -1.8255567167
H   -4.2408970224  -0.9545855403  -0.7914645466
H   -4.3611970038  -0.8209315776  -2.5406729248
H    1.5456960435  -3.1658848247  -0.8375966945
H    0.5283037593  -4.0205004087   0.3300577332
H    1.6990780676  -2.8678995714   2.2026375370
H    2.6687821778  -1.9577819895   1.0491393842
H   -3.5186100395   0.8083863424   2.3363186150
H    3.6047234718  -4.0964423304   0.1571762021
H    2.6746951192  -5.0087194673   1.3354277307
H   -0.0524610961   3.5111025015  -0.6004932780
H    3.1883164354   0.8432723888  -1.0127431099
H   -5.3355784889   2.6873647671   1.5111680167
H   -3.9417070042   4.2553386325  -0.2359993707
H    2.2995198086   4.8773779318  -0.4674616299
H    4.8639247199  -2.9567430872   2.0472560015
H    5.3865134442  -4.5225919971   3.8207911897
H    4.0159664778  -5.6315724489   3.2806084438
*