! 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    0.5733737645  -1.4842255352   0.8206456482
O   -2.3232706349  -0.1335548205  -1.6281768915
O    0.5553595023  -0.7811479292  -1.2963981864
O   -0.5272298109   3.9033520781  -0.9842912895
N   -0.2469447409   1.7478248443  -0.3146030454
N    1.5321565050   2.9996128337  -1.2123175555
N    3.4761434356   3.9666565184  -1.5896319777
C    0.6166786073   0.8590788378   0.4606694328
C    0.3820433298   0.9855376538   1.9671515027
C   -1.6909929142   1.6229573627  -0.0767826004
C    0.5524146001  -0.5558410301  -0.1100880765
C    0.1763017089   2.9272145701  -0.8201555197
C    0.5156490802   2.4244683863   2.4434727003
C   -2.1874937213   0.2515474519  -0.3348865207
C    0.4972917229  -2.8607413122   0.4143381760
C    0.0558571601  -3.6726810435   1.6104334769
C   -2.5436005041  -0.7671821661   0.4849797141
C   -0.0391079989  -5.1458931639   1.2441787225
C    2.3114536670   2.0643278616  -1.8627777595
C    2.2894941372   4.1274389311  -1.0879343947
C   -2.9074798920  -1.8587480998  -0.3594582043
C   -2.7475899253  -1.4152522855  -1.6273014920
C    3.4965001117   2.6847212788  -2.0844961079
C   -0.5307738475  -6.0464148627   2.3323451084
C   -0.8984697081  -5.6847580167   3.5564180629
H    1.6535550860   1.1617497045   0.2954354986
H   -0.5853457751   0.5762082251   2.2628796977
H    1.1349823382   0.3762794051   2.4674128344
H   -2.2054745741   2.3303552280  -0.7242353671
H   -1.9391821226   1.9037152432   0.9490696532
H    0.4936119694   2.4629523810   3.5322913830
H    1.4606826098   2.8680309770   2.1219086422
H   -0.2922244806   3.0659751892   2.0873278264
H    1.4786753149  -3.1788394705   0.0541912903
H   -0.2171062202  -2.9661532598  -0.4041498135
H   -0.9178224037  -3.3094040866   1.9513138065
H    0.7585487397  -3.5376556570   2.4366709570
H   -2.5403239170  -0.7485161795   1.5630975186
H    0.9389200217  -5.5101792807   0.9113525213
H   -0.6953210593  -5.2725273643   0.3755320341
H    1.9494975138   1.0886114112  -2.1369881231
H    1.9206283561   5.0181751587  -0.6049908331
H   -3.2393515303  -2.8391633651  -0.0593678594
H   -2.9011717867  -1.8739601331  -2.5907497971
H    4.3626561949   2.2801531812  -2.5825334119
H   -0.5853902098  -7.0972361710   2.0639202997
H   -1.2440431253  -6.4186647717   4.2730817256
H   -0.8715112955  -4.6573082677   3.8984136295
*