! 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   -0.2044362754  -1.1878517699   1.1867500063
O   -1.6919172561  -0.3514092825  -1.9126021233
O   -1.7158607521  -0.5171656565   2.6886609300
O    0.1014376154   2.5379252048  -1.6983270405
N   -0.5509999821   1.4265473437   0.1708157854
N    1.7249466456   1.7640019401  -0.3214419209
N    3.6556204336   0.7788976951   0.0744341538
C   -0.3176503981   1.1188342966   1.5797043085
C   -0.8871639581   2.1816159471   2.5138907839
C   -1.9459481357   1.4191381564  -0.2701146446
C   -0.8463606774  -0.2799661201   1.8881654242
C    0.3627108866   1.9447143918  -0.6728193769
C   -0.3375460341   3.5654675526   2.2076660918
C   -2.3537109231   0.1034081963  -0.8220531819
C   -0.5390866277  -2.5772177541   1.3467443263
C    0.5500522165  -3.3813789469   0.6767383882
C   -3.3137448781  -0.7809327162  -0.4627617347
C    0.6525970364  -3.1586427363  -0.8330851353
C    2.6922130780   2.7331582451  -0.4646843200
C    2.3714151482   0.6039017606  -0.0069856496
C   -3.2409054808  -1.8565736178  -1.4008766951
C   -2.2372715353  -1.5434413536  -2.2497713758
C    3.8662413414   2.1081505738  -0.1978946539
C    1.8189208484  -3.8892154341  -1.4154723976
C    2.8859329383  -3.3020703314  -1.9447783597
H    0.7573291202   1.0828161396   1.7594153222
H   -1.9781878903   2.1970117550   2.4900706467
H   -0.6106306787   1.8962839043   3.5303637552
H   -2.1016608565   2.2163203535  -0.9959248573
H   -2.5935864070   1.6532188833   0.5735459913
H   -0.6801103109   3.9440661743   1.2433982417
H   -0.6661304074   4.2774279042   2.9640391969
H    0.7544191961   3.5752832495   2.2041908723
H   -1.5166913070  -2.7623774886   0.8951936855
H   -0.5959341943  -2.8235603772   2.4079436705
H    0.3443645497  -4.4352310418   0.8791521973
H    1.5068203218  -3.1571611083   1.1563223428
H   -3.9912877867  -0.6811444860   0.3698577444
H    0.7388408121  -2.0941288004  -1.0629081535
H   -0.2741592638  -3.5033142682  -1.3021598207
H    2.4583760144   3.7539023650  -0.7144157873
H    1.8520850362  -0.3297735825   0.1327435437
H   -3.8509019636  -2.7444696308  -1.4295678256
H   -1.8144811653  -2.0430786331  -3.1061513183
H    4.8526601723   2.5420976484  -0.1835853605
H    1.7803971329  -4.9744240289  -1.3691678610
H    3.7166681810  -3.8761603607  -2.3347457337
H    2.9721613352  -2.2218142868  -2.0036485743
*