! 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    2.1589354570   0.9842925259   1.4338597877
O   -2.5681370332   1.5550311261   0.8203019368
O   -1.3648354757  -0.3867123678   2.3509056556
O    5.5895730210  -1.8925710343   0.8868771068
O   -6.0283579110  -1.2561473785   0.1423164040
O    3.4472807430  -0.0927421653  -2.8169507939
O   -2.0567343868  -1.8418068836  -2.1899791129
O    0.4109573907  -1.1385366420   1.2269621995
N    3.8449279647  -0.4382042268   1.1772481789
N   -4.2786997037   0.1763157015   0.4991889501
N    2.7533007317   0.4712221583  -0.7108067382
N   -2.2674444443  -0.1156988913  -0.7053635560
C   -0.1821553293   1.1583446782   1.0503030906
C    1.0938294979   1.7083720025   0.9507631029
C   -1.2630962785   1.9605793134   0.6738594745
C    1.3024067418   2.9980906590   0.4993146753
C   -1.0707236288   3.2423525997   0.1945817597
C    0.2131213919   3.7598452399   0.1166777605
C   -0.3338268995  -0.2406392081   1.5312870615
C    2.9420232358   0.3058214915   0.5755808071
C   -3.0434627197   0.4794883376   0.1667878877
C    4.6523488805  -1.1122400939   0.3696445821
C   -4.7888141692  -0.8774869098  -0.1257216282
C    3.5735258032  -0.2089017895  -1.5021022700
C   -2.7897085819  -1.1773205467  -1.3105789272
C    4.5672023855  -1.0428388049  -1.0150507841
C   -4.0781418417  -1.6207995913  -1.0600478961
C    5.6916783323  -2.0068399014   2.3035693416
C   -6.7869324086  -0.5202338635   1.0985645491
C    2.4473486667   0.7800540805  -3.3334296070
C   -0.7315853333  -1.3858197560  -2.4523897140
H    2.3045951228   3.4019794559   0.4592580286
H   -1.9250743768   3.8369612239  -0.0991700655
H    0.3624224321   4.7678244669  -0.2442860164
H    5.2310582455  -1.5949142150  -1.6638819737
H   -4.5007592900  -2.4824926482  -1.5553495136
H   -1.4419098442  -1.3141783001   2.6259475930
H    5.9161199272  -1.0493291495   2.7723459887
H    4.7830297911  -2.4185315563   2.7417940451
H    6.5154058173  -2.6922641745   2.4826395712
H   -6.9365977137   0.5128141197   0.7863493245
H   -7.7506878637  -1.0188000161   1.1529123443
H   -6.3206366792  -0.5357867590   2.0830450360
H    2.6089278196   1.8114037254  -3.0214714144
H    2.5298153647   0.7152125657  -4.4147953711
H    1.4463519421   0.4730404581  -3.0313897898
H   -0.7374018613  -0.3886391718  -2.8923249466
H   -0.1234230081  -1.3799819188  -1.5489118022
H   -0.3135370103  -2.0899791699  -3.1665172612
*