! 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    0.2121397921  -2.0701887544  -0.9534146493
O   -2.1054940980   2.1966501004   1.4882891036
O   -0.7240814082  -1.9478257823  -2.9807389660
O    1.0521773789   0.6150074063  -2.1384924170
N   -0.4319234434   0.4847946113  -0.4409296765
N    1.4670643562   1.8762203781  -0.3054578640
N    3.3007241460   2.9645347421   0.2546182277
C   -1.3065272762  -0.3161199704  -1.2930448109
C   -2.0330661424   0.4901628017  -2.3648585128
C   -0.6061000921   0.3353966809   1.0068434955
C   -0.5642934314  -1.5183064012  -1.8653262594
C    0.6901128736   0.9445550684  -1.0258180293
C   -2.8404126876   1.6436586773  -1.7922697739
C   -1.9049404210   0.8581735587   1.4920889085
C    0.9795124927  -3.2382870968  -1.2839979770
C    1.3068738974  -3.9672546462  -0.0014425854
C   -3.0120248740   0.2310308396   1.9567544635
C    2.1139450768  -3.1518027169   1.0083979786
C    1.0675016360   2.9286907339   0.4940742065
C    2.8245631168   1.9647710151  -0.4216373291
C   -3.9609518952   1.2553731373   2.2556042741
C   -3.3561309627   2.4240710695   1.9462346595
C    2.2102747964   3.5796387857   0.8211131088
C    2.3691406864  -3.9329391040   2.2570564458
C    3.5667255667  -4.2443430466   2.7381061004
H   -2.0741656458  -0.7313557386  -0.6313143432
H   -1.3339935335   0.8592465573  -3.1156571202
H   -2.7074678038  -0.1944206089  -2.8809458456
H    0.2266210879   0.8022346773   1.5305468916
H   -0.5613438465  -0.7267307689   1.2563041249
H   -3.4028911876   2.1339171329  -2.5867014240
H   -3.5596737868   1.3029863119  -1.0449318095
H   -2.2082268959   2.4014796455  -1.3309900532
H    1.8846446932  -2.9220760143  -1.8071930779
H    0.4116881698  -3.8891243221  -1.9489626732
H    1.8710106398  -4.8601099307  -0.2814636178
H    0.3799132950  -4.3208449943   0.4580510387
H   -3.1375702523  -0.8339092736   2.0707180069
H    1.5617173793  -2.2438950343   1.2700176775
H    3.0591839422  -2.8312016497   0.5628618335
H    0.0390589084   3.1436699729   0.7229914850
H    3.4011904557   1.2559657276  -0.9939169243
H   -4.9579560903   1.1334177022   2.6457522774
H   -3.6703986141   3.4535324424   2.0027969523
H    2.3075539230   4.4650592883   1.4280364949
H    1.4848789226  -4.2712829562   2.7912069972
H    3.6775039707  -4.8197251711   3.6482541914
H    4.4808220861  -3.9342282970   2.2448904690
*