! 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    1.2990425828  -2.4532789908  -0.5627270159
O   -2.7686953954   2.1980022811  -0.1313201947
O    1.6722435587  -0.9073658768   1.0140304694
O    1.8164519350   0.7347846959  -1.5417419145
N   -0.0460741725   0.8066437093  -0.2661268191
N    1.0945628410   2.7756059365  -0.8747007003
N    0.5990600400   4.9114923571  -1.0907193852
C   -0.2067257873  -0.6298424271  -0.4534289540
C   -0.6520768993  -1.0296111558  -1.8609415257
C   -0.7158017625   1.3859086017   0.9012664798
C    1.0417420156  -1.3304495933   0.0758317513
C    0.9894170653   1.3678399348  -0.9153411781
C   -1.8634837786  -0.2449819812  -2.3396329810
C   -2.1928269566   1.3772465429   0.7780222580
C    2.4295106449  -3.2613459089  -0.1824800931
C    1.9945820276  -4.4883426729   0.5862178275
C   -3.1481225387   0.6569131757   1.4129615557
C    1.3508477952  -4.1992166923   1.9421628063
C    2.2921721480   3.4569042854  -0.8547443226
C    0.1115597298   3.7096696068  -1.0306155135
C   -4.3980410069   1.0605633543   0.8523043401
C   -4.1030068930   1.9921503358  -0.0814893408
C    1.9597749526   4.7659451976  -0.9682001366
C    1.1145873561  -5.4611032955   2.7081761353
C   -0.0756420514  -5.9244285681   3.0705507953
H   -1.0125773667  -0.9310177091   0.2250959066
H    0.1627820894  -0.9281630900  -2.5772194174
H   -0.9097884027  -2.0886793162  -1.8302325791
H   -0.3381829445   2.3897003364   1.0884011131
H   -0.4489059077   0.7960410521   1.7801170137
H   -1.6469460245   0.8156496830  -2.4665520911
H   -2.1904347813  -0.6247582892  -3.3077018542
H   -2.7059335206  -0.3385010356  -1.6513384139
H    3.1471863141  -2.6702750403   0.3857626198
H    2.8986478383  -3.5525424540  -1.1210693943
H    2.8947632416  -5.0924115791   0.7301334827
H    1.3172464084  -5.0893022574  -0.0258310582
H   -2.9804109886  -0.0767257900   2.1852416812
H    0.4050749156  -3.6670778594   1.8134143049
H    2.0123663272  -3.5449644599   2.5186310121
H    3.2393276621   2.9600869226  -0.7353437300
H   -0.9291650782   3.4511404438  -1.1345877374
H   -5.3806066512   0.7018831799   1.1111231021
H   -4.7070949552   2.5769576392  -0.7558981365
H    2.6241664831   5.6145312934  -0.9684960452
H    2.0022487813  -6.0342641721   2.9636263447
H   -0.1792684681  -6.8541139250   3.6152190247
H   -0.9911375494  -5.3935106606   2.8351147206
*