! 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   -0.2811363672  -1.3841982711  -0.3124109987
O   -2.4961537656   0.1220103792  -1.8769386338
O   -1.0444585681  -1.6040035614   1.7824434434
O    0.0546387750   3.2315735527  -1.1929312819
N   -0.4702282383   1.3712145881   0.0097494825
N    1.7424562270   1.8277207567  -0.6456411467
N    3.5796696152   0.6860886588  -1.0597232277
C   -0.0672999994   0.4873209052   1.1004946601
C   -0.4451579929   1.0367034315   2.4750926218
C   -1.9034780194   1.6589006850  -0.0939970611
C   -0.5492577565  -0.9476937514   0.9024439791
C    0.3767750634   2.2065582411  -0.6289133345
C    0.0661422060   2.4523018107   2.6893647530
C   -2.6794143366   0.4976427977  -0.5870243902
C   -0.5168755181  -2.7622034925  -0.6535229020
C    0.7760253594  -3.5474205075  -0.6989097891
C   -3.5824508066  -0.3180454748   0.0061857256
C    1.5215098278  -3.6812834358   0.6305516126
C    2.7902777134   2.7068465070  -0.4839752143
C    2.2833887532   0.6263346350  -1.0015301375
C   -3.9786655957  -1.2683355513  -0.9832983241
C   -3.2851225617  -0.9535137578  -2.1003519460
C    3.9078481442   1.9765624222  -0.7239957965
C    2.2847118648  -2.4597092639   1.0359041466
C    2.2463964527  -1.8843640246   2.2329669505
H    1.0215268042   0.4063700794   1.0896425284
H   -1.5226639562   0.9912383028   2.6434456320
H    0.0039071565   0.3774157840   3.2193606806
H   -2.0394966057   2.5146200639  -0.7515368810
H   -2.2992748474   1.9546880574   0.8781951414
H   -0.1177314886   2.7661182673   3.7163814525
H    1.1424592586   2.5229698845   2.5177866422
H   -0.4246819354   3.1805443451   2.0420323799
H   -0.9753668465  -2.7434417365  -1.6410496304
H   -1.2285468447  -3.2103028397   0.0392724383
H    1.4403372658  -3.1252542520  -1.4586085685
H    0.5054132963  -4.5437071555  -1.0564022397
H   -3.9211893948  -0.2545989977   1.0277484929
H    2.2410809195  -4.4981372554   0.5165092501
H    0.8350706541  -3.9852818101   1.4247572413
H    2.6473216630   3.7345441708  -0.1972205558
H    1.6743532940  -0.2276341580  -1.2482342332
H   -4.6824538187  -2.0768107434  -0.8729336249
H   -3.2517737671  -1.3792222815  -3.0902468471
H    4.9322673091   2.3074717306  -0.6733266141
H    2.9466959217  -2.0454414531   0.2794740049
H    2.8614172847  -1.0240459140   2.4659789075
H    1.6104666234  -2.2562535625   3.0277437687
*