! 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    3.5125298869   1.2713584281  -0.9473545389
O    0.4272592461   1.6388321551  -0.3660389927
O    2.8545171312   0.5121919586   1.0455602489
N    0.6053205727  -0.5954758551  -0.3536376611
C    1.9262964591  -0.4611203335  -0.9653584222
C   -0.0232897303  -1.8737581983  -0.2572811725
C   -0.6542936161  -2.3866411898  -1.3987354752
C    0.0032493745  -2.5823097120   0.9443271263
C   -0.0779372089   0.5518275452  -0.1237122118
C   -1.4695889648   0.4178846494   0.4619832662
C    2.6749729146  -1.7869357851  -1.0335682244
C    2.7770828546   0.5067129504  -0.1581501533
C   -1.2600993039  -3.6336730907  -1.3190930017
C   -0.6155477583  -3.8315255536   0.9846504554
C   -2.1475204225   1.7446885985   0.6272374909
C   -0.6822432714  -1.6088770556  -2.6800113381
C    0.6394310685  -2.0399102437   2.1878021121
C   -1.2394659845  -4.3541959919  -0.1332253597
C   -3.1161329975   2.1639896673  -0.2778471255
C   -1.8161418610   2.5801365156   1.6907322817
C   -3.7477903984   3.3918683607  -0.1231378631
C   -2.4439342091   3.8066143379   1.8487808087
C   -3.4132257817   4.2164708437   0.9411323609
C    4.4469693644   2.1531000439  -0.3204614881
H    1.8246243960  -0.0652679304  -1.9795218362
H   -1.3927347273  -0.0908799043   1.4273361820
H   -2.0716361846  -0.2417225246  -0.1674967425
H    2.7978952623  -2.2373120347  -0.0494014192
H    2.1666028958  -2.5000807417  -1.6798233744
H    3.6651085316  -1.6197437860  -1.4566700932
H   -1.7518287847  -4.0440339938  -2.1921479081
H   -0.6020112686  -4.3971383606   1.9083285903
H    0.3157259565  -1.4732038192  -3.1001687284
H   -1.2782515403  -2.1236078290  -3.4309862428
H   -1.1103042777  -0.6130336824  -2.5517543718
H   -0.1176598034  -1.6320047822   2.8611129640
H    1.1529931635  -2.8299470254   2.7346791799
H    1.3550809999  -1.2484096629   1.9858606789
H   -1.7120626992  -5.3264053938  -0.0836935847
H   -3.3868807023   1.5239161350  -1.1091559944
H   -1.0670704047   2.2658113231   2.4077343644
H   -4.5028652119   3.7012223735  -0.8339188860
H   -2.1788199634   4.4434033466   2.6824662222
H   -3.9058421425   5.1718520336   1.0656658641
H    3.9404330377   2.8815903838   0.3114778524
H    4.9552516779   2.6714979000  -1.1275280146
H    5.1779687735   1.6037224396   0.2712876290
*