! 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   -3.7734370907  -0.8144743588  -1.5338775901
O   -1.1100933725  -0.8703132161  -1.0659753993
N   -2.0551666315   1.0293396331  -0.0922775167
N   -1.6282682550   1.7664307790   0.9404177620
N   -2.3554225573   3.0869433799  -0.7188893330
C   -4.3735634736  -0.8802588033   0.8606653795
C   -3.3144744420  -1.1280614015  -0.2408431981
C   -1.9792474092  -0.4161173636  -0.0524290640
C   -3.7776460930  -1.2081015624   2.2303436435
C   -4.9388040619   0.5408968625   0.8709735427
C   -5.5283920022  -1.8541359289   0.5955929375
C    0.2284763116  -0.7047592453  -0.7888528354
C   -2.4754255648   1.8317531982  -1.0755344212
C    0.8912078558   0.4499810870  -1.1775475656
C    0.9107402699  -1.7132565016  -0.1241852166
C   -1.8367497592   2.9862963165   0.5214123646
C    2.9460697145  -0.4062414458  -0.2191908173
C    2.2404010543   0.5923544556  -0.8909965458
C    2.2594884435  -1.5633203142   0.1517210947
C    4.3795999628  -0.2462408226   0.0962837609
C    5.2558477540  -1.3294390899   0.0089747480
C    4.8881492157   0.9895495341   0.4995697877
C    6.5998487346  -1.1816997365   0.3176948637
C    6.2320766334   1.1369662821   0.8092664373
C    7.0935759719   0.0518775817   0.7203575030
H   -3.0576480515  -2.1964805664  -0.1751915418
H   -1.5812655140  -0.6609589178   0.9341327103
H   -4.5605586826  -1.2047152165   2.9903534474
H   -3.3133465049  -2.1969563186   2.2464333577
H   -3.0288330649  -0.4799550984   2.5463393528
H   -5.8011749766   0.5829449269   1.5395909426
H   -5.2815896254   0.8533602864  -0.1157387228
H   -4.2276662544   1.2808704493   1.2370587931
H   -5.1812153236  -2.8879375919   0.5379184350
H   -6.0673822767  -1.6272219794  -0.3268615086
H   -6.2600133207  -1.7991506752   1.4027481149
H   -4.5035832973  -1.4025372289  -1.7520887325
H   -2.8518266604   1.4769534599  -2.0196135896
H    0.3684571994   1.2306509656  -1.7157422254
H    0.3896956700  -2.6128269789   0.1783383158
H   -1.5993521994   3.8424790123   1.1325771702
H    2.7493194813   1.4917577679  -1.2131880920
H    2.7747792168  -2.3522117369   0.6845076135
H    4.8905694219  -2.2940533530  -0.3206532945
H    4.2255637596   1.8406089699   0.5951094157
H    7.2636566693  -2.0323506985   0.2373802609
H    6.6044804989   2.1009370945   1.1299800589
H    8.1415028050   0.1664105286   0.9639343732
*