! 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    0.0686333162  -1.0800874727   0.1823041393
O   -3.6619748683   0.3418118663   0.1419805201
O   -1.4420699685  -1.0980232509   1.8288796629
O    0.1901813859   1.3307774076  -2.2667116404
N   -0.5042774894   1.6078520164  -0.1134384126
N    1.7770952634   1.4802989694  -0.6655724849
N    3.9299205358   1.0155740717  -0.7297061470
C   -0.3553882303   0.9851979140   1.2063569862
C   -1.1538653159   1.6808826638   2.2989630238
C   -1.8757496446   1.8245604632  -0.5769165275
C   -0.6688715019  -0.5100457710   1.1148525386
C    0.4295761034   1.4450096472  -1.0844047049
C   -0.7913838719   3.1484906092   2.4548641147
C   -2.6700312499   0.5767759839  -0.7536699528
C   -0.1249337710  -2.4783303456  -0.0870643492
C    0.8762332198  -2.8902982373  -1.1393769256
C   -2.6095608120  -0.4471234431  -1.6413821463
C    2.3329929090  -2.8353306990  -0.6727860585
C    2.3705164319   2.2478947536   0.3151175828
C    2.7731453030   0.7677431513  -1.2643882012
C   -3.6244067975  -1.3739358517  -1.2603196327
C   -4.2266129278  -0.8423967042  -0.1717016897
C    3.6904890405   1.9448911147   0.2533758315
C    2.6123795033  -3.7861874269   0.4458670966
C    3.0110578120  -3.4320168219   1.6618396272
H    0.6940673972   1.0396138168   1.5018403319
H   -2.2277926138   1.5672180599   2.1457224366
H   -0.9310311845   1.1607821923   3.2313947449
H   -1.8315906715   2.3811851651  -1.5098918244
H   -2.3771446951   2.4791553462   0.1350057969
H   -1.0162861667   3.7362140934   1.5643850368
H   -1.3513816089   3.5867668619   3.2801886639
H    0.2685859943   3.2764505420   2.6796103050
H   -1.1457167583  -2.6348900092  -0.4409867710
H    0.0089097399  -3.0526654742   0.8322209476
H    0.7475041104  -2.2719394664  -2.0314296449
H    0.6260769866  -3.9116102395  -1.4374848895
H   -1.9193464048  -0.5353803950  -2.4643460810
H    2.5997182762  -1.8204699403  -0.3706312528
H    2.9705520015  -3.0832875579  -1.5261616956
H    1.8287549348   2.9558932811   0.9182024292
H    2.5843885491   0.0857010695  -2.0779166367
H   -3.8699638451  -2.3092764396  -1.7360298017
H   -5.0411601479  -1.1713900207   0.4530218692
H    4.4850255629   2.3526622910   0.8568127641
H    2.4591700948  -4.8398255211   0.2259402543
H    3.1943376500  -4.1663903880   2.4357795020
H    3.1710644754  -2.3938767513   1.9306398927
*