! 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   -4.5913105419   0.4928886851  -0.0753912675
O   -1.2614344566  -0.6686205248  -0.5877587374
N   -2.1871723968   1.4558165630  -0.7488950949
N   -2.1096654527   2.6308527161  -0.1185308727
N   -2.2938878654   2.9358625849  -2.3326542042
C   -3.8635292895  -1.5365281123   0.9600772154
C   -3.5849474413  -0.4886077894  -0.1398326101
C   -2.2022440455   0.1964896272  -0.0268877322
C   -5.1856739553  -2.2295567550   0.6155025416
C   -2.7700517228  -2.6058631999   1.0142655454
C   -3.9892405779  -0.8836724735   2.3384142714
C    0.0648415892  -0.5139586390  -0.3213943363
C   -2.3034810922   1.6529462099  -2.0643112089
C    0.8934558580  -1.5200436851  -0.8101602203
C    0.6153784162   0.5513801091   0.3799459824
C   -2.1751185232   3.4831969447  -1.1074773704
C    2.8373870174  -0.3859624359   0.0829686861
C    2.2586957059  -1.4536122545  -0.6072960172
C    1.9894123474   0.6036013687   0.5715738463
C    4.2975361387  -0.3016918349   0.2800382992
C    5.0491021307  -1.4388792873   0.5812950687
C    4.9602116935   0.9221186549   0.1670995989
C    6.4211677845  -1.3536940011   0.7675867805
C    6.3320347372   1.0070900176   0.3524805340
C    7.0686243348  -0.1305338192   0.6545062186
H   -3.6060038259  -1.0036101568  -1.1106892491
H   -1.9723363371   0.4485905073   1.0123905823
H   -5.4028537706  -3.0098216403   1.3471578996
H   -6.0271175560  -1.5374162539   0.6149281309
H   -5.1422329730  -2.7063252089  -0.3666039370
H   -3.0806122970  -3.4001119320   1.6956845147
H   -1.8179989112  -2.2277936477   1.3876635123
H   -2.5937221400  -3.0649104191   0.0400773176
H   -4.8068088447  -0.1646334252   2.3841415966
H   -3.0748974920  -0.3731099085   2.6479142455
H   -4.1892907200  -1.6490521535   3.0906141030
H   -4.7441771245   0.8488542961  -0.9559240972
H   -2.3827815132   0.8536797627  -2.7845065921
H    0.4647133502  -2.3502381027  -1.3568351936
H    0.0128140885   1.3534388010   0.7825351559
H   -2.1300948568   4.5472362843  -0.9381255691
H    2.8824872108  -2.2394522501  -1.0139734098
H    2.3961581921   1.4375987277   1.1293331771
H    4.5573130721  -2.3974450360   0.6920133860
H    4.4032575335   1.8146823307  -0.0895595756
H    6.9844824802  -2.2453186891   1.0099551270
H    6.8268003068   1.9642310338   0.2515651290
H    8.1387535577  -0.0643993669   0.7997262423
*