! 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    1.4013243510  -2.3050756631  -0.1209034297
O   -2.8522626229   2.2177978720  -0.5450667437
O    1.5459227318  -0.6158031017   1.3352119847
O    1.8495054584   0.7392784592  -1.3531074775
N   -0.1189244314   0.8809786002  -0.2577483725
N    1.0501673255   2.8162485458  -0.9346924482
N    0.5743946734   4.9237708313  -1.3682025562
C   -0.2134427462  -0.5748710669  -0.2974215822
C   -0.5447457963  -1.1443898542  -1.6760755415
C   -0.9159728291   1.5511878925   0.7726756526
C    1.0203504848  -1.1533017308   0.3902402468
C    0.9606543810   1.4079842198  -0.8630724428
C   -1.7956729005  -0.5247936492  -2.2793214506
C   -2.3716122243   1.4991090200   0.4961672048
C    2.5353435424  -2.9772282089   0.4579199444
C    2.1721778342  -3.7858255660   1.6849480258
C   -3.3837149292   0.8233185316   1.0909281046
C    1.1307472369  -4.8727462395   1.4182209836
C    2.2413197645   3.5067757946  -0.8688708173
C    0.0836705991   3.7274020984  -1.2519461800
C   -4.5683453083   1.1458208292   0.3610500184
C   -4.1817875598   1.9902303152  -0.6211251931
C    1.9198365019   4.7991344310  -1.1195375630
C    0.8398753949  -5.6639718158   2.6525743761
C    1.1089349198  -6.9545269765   2.8111257091
H   -1.0522808872  -0.8383696297   0.3563897127
H    0.2946991027  -1.0341008049  -2.3621153795
H   -0.7088264556  -2.2156635492  -1.5540509653
H   -0.5737992432   2.5764099811   0.9021806361
H   -0.7357026263   1.0540641459   1.7274768433
H   -2.6512030424  -0.6059086304  -1.6061928170
H   -1.6587064554   0.5272280935  -2.5268312002
H   -2.0570218183  -1.0418657328  -3.2022989818
H    3.3215211636  -2.2555824724   0.6830334173
H    2.8964563629  -3.6291455383  -0.3363980404
H    1.8392392218  -3.1282933173   2.4915663228
H    3.0987364859  -4.2506153652   2.0321515539
H   -3.2960948535   0.1703802634   1.9448104445
H    1.4835535007  -5.5352187668   0.6228954969
H    0.2040152727  -4.4123681816   1.0622966686
H    3.1754508947   3.0294976188  -0.6285305011
H   -0.9446376286   3.4555910096  -1.4231250357
H   -5.5699028351   0.7935803939   0.5455530499
H   -4.7141508464   2.4957639236  -1.4104096993
H    2.5814812802   5.6498325349  -1.1334191841
H    0.3891813795  -5.1143166876   3.4750127104
H    0.8858947241  -7.4712011842   3.7359751310
H    1.5606495256  -7.5449064752   2.0217005270
*