! 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    0.0691698689  -1.0783251383   0.1988559213
O   -3.6665830867   0.3503806499   0.1367989232
O   -1.4424702968  -1.0861215641   1.8438607783
O    0.2024973926   1.3028139601  -2.2631006538
N   -0.5017944209   1.6067156005  -0.1172405831
N    1.7810982634   1.4823966219  -0.6565907766
N    3.9340674294   1.0142975444  -0.6920398274
C   -0.3583106282   0.9937659729   1.2081871864
C   -1.1626260025   1.6979900259   2.2910161957
C   -1.8713526146   1.8182933905  -0.5876525187
C   -0.6688482496  -0.5021256856   1.1273177003
C    0.4362860887   1.4359301396  -1.0820526282
C   -0.8089879200   3.1697732467   2.4299969971
C   -2.6666524417   0.5701044860  -0.7542556012
C   -0.1250603724  -2.4777687376  -0.0650090282
C    0.8542004612  -2.8887397163  -1.1377065873
C   -2.6042087332  -0.4644429674  -1.6293784309
C    2.3204369671  -2.8413417986  -0.7022579346
C    2.3632759568   2.2543042347   0.3272962705
C    2.7835939400   0.7654642861  -1.2391950236
C   -3.6278479772  -1.3810198238  -1.2464282529
C   -4.2359901800  -0.8334213344  -0.1691871799
C    3.6833006340   1.9491429243   0.2835080274
C    2.6228679798  -3.8016716338   0.4021205699
C    3.0574441512  -3.4589113104   1.6088680768
H    0.6893671508   1.0525415812   1.5088750127
H   -2.2353777622   1.5765867815   2.1387877915
H   -0.9371078984   1.1912849492   3.2302236966
H   -1.8233417782   2.3661798407  -1.5258651693
H   -2.3752478885   2.4799915238   0.1164047275
H    0.2497571723   3.3073428700   2.6542659015
H   -1.0374619190   3.7465908482   1.5338254921
H   -1.3719211094   3.6137785533   3.2503761415
H   -1.1527928933  -2.6383859227  -0.3969347653
H    0.0294548688  -3.0504645278   0.8522386524
H    0.7089864563  -2.2673344633  -2.0251339467
H    0.5950466212  -3.9084968517  -1.4342291312
H   -1.9078075876  -0.5664959737  -2.4453194274
H    2.5976761602  -1.8300510914  -0.3976182033
H    2.9385495794  -3.0842858841  -1.5713296709
H    1.8145566201   2.9660980188   0.9191189087
H    2.6038100279   0.0804645242  -2.0518964102
H   -3.8751341781  -2.3203915136  -1.7129217017
H   -5.0571286713  -1.1501444950   0.4529770476
H    4.4701712446   2.3593106221   0.8948588531
H    2.4591193886  -4.8531761223   0.1800458683
H    3.2627821471  -4.2000957612   2.3705810338
H    3.2339504376  -2.4237279389   1.8790395920
*