! 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   -0.6833286583  -1.1501364693  -1.0073101084
O   -0.5136907159   0.0344461041   2.0373308868
O   -1.0529098167  -0.8627400762  -3.1905435559
O    1.2550834551   0.8394299486  -1.7367412133
N   -0.5856056277   1.5299485181  -0.6252725006
N    1.5673485073   2.0014485432   0.1905926205
N    2.5769450940   3.5176387339   1.4264768388
C   -1.4332826566   0.9774660921  -1.6773736098
C   -1.5554322777   1.9113002461  -2.8757746834
C   -1.2429349636   1.8734193057   0.6369661320
C   -1.0113382265  -0.4344877094  -2.0628110172
C    0.7391205281   1.4117879264  -0.7973243785
C   -2.1383041224   3.2628291733  -2.4941882563
C   -1.5523129746   0.6784203614   1.4561076546
C   -0.2024564967  -2.4846264514  -1.2194915981
C    0.2785065121  -3.0191189609   0.1100001215
C   -2.7132216532   0.0509597609   1.7575335407
C    0.8684920432  -4.4203522976  -0.0436339257
C    2.6391737166   1.3703884908   0.7774721078
C    1.5875445370   3.2966963456   0.6128453971
C   -2.3649497759  -1.0602780847   2.5844428531
C   -1.0197729299  -1.0195118806   2.7146915690
C    3.2339393526   2.3187203449   1.5450040012
C    1.2856184930  -4.9898345492   1.2740422650
C    2.5251356525  -5.3398261428   1.5961007365
H   -2.4307449047   0.8624859720  -1.2387390332
H   -0.5834216811   2.0410672682  -3.3547941566
H   -2.2060357891   1.4355897357  -3.6102485240
H   -2.1713915942   2.3920147621   0.4036382864
H   -0.6437693648   2.5831107113   1.2018632437
H   -2.2486795653   3.8908463907  -3.3777397340
H   -3.1268060500   3.1602210750  -2.0424641370
H   -1.5030702217   3.8053567440  -1.7928399420
H    0.6113387287  -2.4701559248  -1.9484748576
H   -1.0064593822  -3.1054535825  -1.6219615104
H   -0.5533878092  -3.0445774019   0.8181540283
H    1.0341672564  -2.3471382688   0.5250486247
H   -3.6982928989   0.3443996977   1.4313337023
H    1.7206067455  -4.3971068949  -0.7278401164
H    0.1166192723  -5.0759821810  -0.4954932482
H    2.8613947104   0.3295655927   0.6139103356
H    0.8820062586   4.0343131177   0.2631607957
H   -3.0300763779  -1.7878266784   3.0198721910
H   -0.3137233028  -1.6384988355   3.2438705519
H    4.0991661708   2.2042659694   2.1774513680
H    0.4963762538  -5.1050112110   2.0126060320
H    2.7650023709  -5.7376842278   2.5738969550
H    3.3480363118  -5.2391075777   0.8974551125
*