! 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    3.4158015460   2.1198711682   1.1398860181
O    1.2077411889   0.7229912875   1.1766966381
N    1.9782765642  -0.9829411529  -0.1893304496
N    2.4271806163  -1.9195742061   0.6532126946
N    1.3291445828  -2.8627691931  -1.0634726734
C    4.4969871204   0.9871158222  -0.6553644745
C    3.4939894482   0.8620912298   0.5134759606
C    2.0730965724   0.4259456031   0.1019875321
C    4.1155189112   2.1203820412  -1.6105102899
C    5.8744479423   1.2830874249  -0.0527973754
C    4.6042948846  -0.3155921249  -1.4529797744
C   -0.1283866757   0.5565682884   0.8989459382
C    1.3132113552  -1.5608313720  -1.1929700118
C   -0.7917384087  -0.5569793541   1.3908514188
C   -0.8073697901   1.4976942528   0.1384005126
C    2.0210586340  -3.0227784182   0.0827713533
C   -2.8475425484   0.2116011566   0.3655842719
C   -2.1428813483  -0.7197817221   1.1287120690
C   -2.1560981183   1.3218148615  -0.1224888818
C   -4.2853123574   0.0307919495   0.0815125046
C   -5.1483654302   1.1274388727   0.0390616395
C   -4.8138971494  -1.2396589416  -0.1545260964
C   -6.4978934825   0.9593350164  -0.2328244121
C   -6.1636374835  -1.4078075399  -0.4259427959
C   -7.0115893067  -0.3091441476  -0.4669526547
H    3.8817509474   0.1070991131   1.2110478699
H    1.7497056977   0.9478880982  -0.8050504136
H    3.1453579913   1.9608998129  -2.0857961591
H    4.0899341216   3.0915552109  -1.1167944416
H    4.8497716864   2.1863062133  -2.4156633172
H    6.1949769461   0.4831643720   0.6185044962
H    5.8921770436   2.2175105827   0.5070958113
H    6.6212388527   1.3623256160  -0.8447568086
H    3.7310452278  -0.5031312317  -2.0786309778
H    4.7576588806  -1.1847510734  -0.8109320456
H    5.4600526093  -0.2569585931  -2.1279578779
H    2.9313226569   2.0242539179   1.9662258504
H    0.8512792729  -1.0001389762  -1.9906100843
H   -0.2613032282  -1.2877226205   1.9880522648
H   -0.2901697885   2.3667047071  -0.2489884096
H    2.2336228947  -3.9889041703   0.5124014572
H   -2.6525065025  -1.5821059932   1.5390123390
H   -2.6688150404   2.0558767114  -0.7307038481
H   -4.7689184680   2.1215257319   0.2396201017
H   -4.1643605968  -2.1059905412  -0.1476747503
H   -7.1502191754   1.8223949481  -0.2549118673
H   -6.5514833797  -2.4003890947  -0.6137914769
H   -8.0641529829  -0.4403218976  -0.6802560338
*