! 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    1.1395580842  -1.5202111686   1.0167558001
O   -2.2803633494  -0.2368405777  -1.4685812441
O    0.5280125850  -0.9575022885  -1.0577400404
O   -0.4051519669   3.6783779498  -1.0987181009
N   -0.1423811651   1.6088094398  -0.1901644336
N    1.6540408072   2.7509576712  -1.1953871508
N    3.6112004261   3.6693273955  -1.6242061703
C    0.7206982139   0.7620890148   0.6255467555
C    0.4302247802   0.9040020768   2.1234597334
C   -1.5853762240   1.5134763057   0.0588652556
C    0.7429081875  -0.6680214610   0.0930230189
C    0.2904522872   2.7227174079  -0.8186525760
C    0.5186582889   2.3505707418   2.5854746966
C   -2.1258690131   0.1561482970  -0.1816835634
C    1.3595027863  -2.8960076390   0.6527445414
C    0.0909172463  -3.7187976674   0.7059958713
C   -2.5454792998  -0.8264141559   0.6519149717
C   -0.5583806897  -3.7308546591   2.0808598577
C    2.4310981707   1.7630557934  -1.7657492662
C    2.4196251775   3.8788758430  -1.1527890502
C   -2.9765027492  -1.9044627125  -0.1791798370
C   -2.7836216199  -1.4912479098  -1.4516660019
C    3.6247714708   2.3538675278  -2.0198877319
C   -1.7620244143  -4.6081580821   2.2134441389
C   -2.3255914512  -5.3367948411   1.2559935985
H    1.7519787928   1.1023277883   0.4972415707
H   -0.5374204111   0.4734575461   2.3876462153
H    1.1775484065   0.3209057400   2.6601107328
H   -2.0897682094   2.2305304738  -0.5854529848
H   -1.8164612907   1.8081503242   1.0840721221
H   -0.2522816972   2.9881987496   2.1496348928
H    0.4033586166   2.4052962726   3.6677553024
H    1.4890465462   2.7866290125   2.3378481884
H    2.0818355661  -3.2559938957   1.3848241416
H    1.8236518475  -2.9515780162  -0.3323395796
H    0.3762812695  -4.7357965773   0.4209550690
H   -0.6165029017  -3.3721972608  -0.0507166841
H   -2.5535983114  -0.7882631476   1.7296688495
H   -0.8485287512  -2.7157283039   2.3725421822
H    0.1764862956  -4.0408414903   2.8329442047
H    2.0623125308   0.7752867719  -1.9800939616
H    2.0538266519   4.8066590510  -0.7430003082
H   -3.3657841663  -2.8589139892   0.1350038355
H   -2.9618851815  -1.9525846944  -2.4096992498
H    4.4917201808   1.9047681785  -2.4767259298
H   -2.2044609744  -4.6280711966   3.2052382433
H   -3.2028220046  -5.9380740245   1.4578109178
H   -1.9465549323  -5.3681617557   0.2419107980
*