! 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    3.9831723786   0.2562367699   1.3077506465
O    1.3687762640   0.5092716563   0.5186593102
N    2.1660462252  -1.6173821721   0.0331321310
N    2.1493561882  -2.5504764618  -0.9226866332
N    2.0912585994  -3.5006520862   1.1078382358
C    3.9812101779   1.6993739269  -0.7012292436
C    3.6665295391   0.3262338600  -0.0611678529
C    2.2463012289  -0.2029955227  -0.2976503242
C    3.7256855275   1.6254187223  -2.2078085521
C    3.1757699844   2.8581555605  -0.1097560890
C    5.4719908541   1.9744355786  -0.4767920874
C    0.0239228593   0.4055629793   0.3337409048
C    2.1329354607  -2.1960934548   1.2353442647
C   -0.5813755118  -0.3389888218  -0.6705697295
C   -0.7631730483   1.1183240040   1.2331328772
C    2.1051743782  -3.6572518202  -0.2289139993
C   -2.7742824326   0.3408923251   0.1276800442
C   -1.9661611539  -0.3617681929  -0.7621031065
C   -2.1404530619   1.0836825961   1.1272356267
C   -4.2459285631   0.2927044617   0.0226639930
C   -4.8732334348   0.2155829821  -1.2228020154
C   -5.0471023270   0.3141731628   1.1662674020
C   -6.2552680593   0.1562493432  -1.3212932608
C   -6.4294456685   0.2584012904   1.0678038213
C   -7.0403335853   0.1771584638  -0.1763141068
H    4.3253994561  -0.3946147617  -0.5567348614
H    1.9893369636  -0.1313202470  -1.3574154290
H    4.0992216122   2.5271432785  -2.6954648004
H    4.2355052270   0.7737368481  -2.6641439845
H    2.6649295557   1.5526635897  -2.4546653961
H    3.2802012063   2.9354903667   0.9750792431
H    2.1132614269   2.7987013076  -0.3416867043
H    3.5419927144   3.7998516138  -0.5229012483
H    5.7159677487   2.0876519170   0.5796092826
H    5.7633385643   2.8982806199  -0.9793143631
H    6.0944248670   1.1719281041  -0.8794667578
H    3.4767803614   0.9229982131   1.7848245199
H    2.1255842344  -1.6518342223   2.1647910974
H   -0.0141282190  -0.9180336472  -1.3857378264
H   -0.2926055052   1.7063085123   2.0107162895
H    2.0796760480  -4.6222684076  -0.7096149484
H   -2.4138872435  -0.9673953675  -1.5395132288
H   -2.7268171708   1.6621905814   1.8297036384
H   -4.2793899081   0.2195236957  -2.1282381416
H   -4.5892798678   0.3538647008   2.1467162655
H   -6.7192494666   0.1005708608  -2.2973065380
H   -7.0302380129   0.2692146492   1.9678152759
H   -8.1186008435   0.1308406963  -0.2529317455
*