! 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   -3.8549998104  -0.9316340860  -1.4085400064
O   -1.0741893730  -1.0117895571  -0.5925763409
N   -2.1457860338   1.0397490865  -0.3811612867
N   -2.1489301604   2.0899750522   0.4488017796
N   -2.1773193550   2.7780741534  -1.6833032975
C   -4.4509882144  -0.9644844118   0.9900469042
C   -3.3711617820  -1.1311258338  -0.1015224992
C   -2.0722836765  -0.3235874987   0.1131959443
C   -4.9446875819   0.4750792307   1.1420361347
C   -5.6397763123  -1.8558439394   0.6144902631
C   -3.8950018233  -1.4535975233   2.3289552858
C    0.2413938064  -0.7289602891  -0.3734654556
C   -2.1526022044   1.4683919934  -1.6492242594
C    0.7129886108   0.2322082468   0.5116719038
C    1.1454438191  -1.4953142894  -1.1042881915
C   -2.1785983513   3.1034507897  -0.3750370156
C    3.0035864161  -0.3510621811  -0.0531461864
C    2.0821377771   0.4093519436   0.6605046919
C    2.5042018327  -1.3078503481  -0.9406355978
C    4.4559677163  -0.1581674216   0.1247453740
C    4.9921740403   1.1171023612   0.3146641536
C    5.3278392063  -1.2488456945   0.1120122261
C    6.3565843184   1.2956349260   0.4884533460
C    6.6923675926  -1.0702346461   0.2849137047
C    7.2130414918   0.2028346951   0.4745128491
H   -3.0559975446  -2.1787267859  -0.0566337172
H   -1.8340569845  -0.2529239259   1.1767562116
H   -5.7830950904   0.5031789671   1.8400961885
H   -4.1784849321   1.1416883710   1.5350615969
H   -5.3118303401   0.9024448968   0.2048849813
H   -6.3779438045  -1.8454119298   1.4178288803
H   -5.3351620501  -2.8934389412   0.4616039654
H   -6.1452653206  -1.5188028319  -0.2907725434
H   -3.5332827665  -2.4818412687   2.2614945975
H   -4.6780590303  -1.4313026545   3.0881405793
H   -3.0769148413  -0.8369032891   2.7046382519
H   -4.4188065390  -0.1501388548  -1.4303486657
H   -2.1189696972   0.8169493270  -2.5065259823
H    0.0525959674   0.8514583569   1.1018415121
H    0.7786438882  -2.2381210493  -1.8010483632
H   -2.1964081694   4.1209292173  -0.0181396019
H    2.4258100713   1.1508078293   1.3703692628
H    3.1855249341  -1.9085780937  -1.5295729071
H    4.3415729449   1.9827921492   0.3078207994
H    4.9366562250  -2.2508872882  -0.0130768129
H    6.7518406382   2.2933960850   0.6270896353
H    7.3491636240  -1.9302326731   0.2799635574
H    8.2773689629   0.3421290812   0.6102609802
*