! 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   -4.4014528981   0.8369125632   0.5748020519
O   -1.3364438220  -0.6424050708  -0.4061323518
N   -2.1464362750   1.5065588890  -0.7492211941
N   -2.2413692333   1.4473775526  -2.0792608157
N   -2.1108724397   3.5796483481  -1.3879862216
C   -3.8702175212  -1.5487696529   0.8668639229
C   -3.6518329846  -0.2427077056   0.0592250187
C   -2.2233571021   0.3138534264   0.0730849010
C   -3.3879788854  -2.7686333817   0.0770795147
C   -3.1824587085  -1.5001526150   2.2298947627
C   -5.3806150947  -1.7152302834   1.0793834799
C    0.0013555501  -0.5004177027  -0.2010875207
C   -2.0820721472   2.7771614505  -0.3536486913
C    0.7989389851  -1.5094374108  -0.7331946173
C    0.5945206092   0.5468178396   0.4924501998
C   -2.2101970922   2.7103347583  -2.4124133051
C    2.7921888706  -0.4148444634   0.1040065973
C    2.1709426018  -1.4635653297  -0.5793001468
C    1.9749096083   0.5779938703   0.6363476768
C    4.2605852872  -0.3537235284   0.2422990421
C    4.8537849802   0.1718614599   1.3922082549
C    5.0933434413  -0.8097535202  -0.7819402839
C    6.2337137147   0.2433350890   1.5116587776
C    6.4732422897  -0.7416102607  -0.6611627623
C    7.0502999837  -0.2132281689   0.4857144176
H   -3.9339778438  -0.4433902689  -0.9836552634
H   -1.9785582125   0.6291925907   1.0935980045
H   -2.3065406833  -2.8162992045  -0.0242082718
H   -3.7047036750  -3.6830854284   0.5821113189
H   -3.8198694319  -2.7875744945  -0.9260712178
H   -2.0936919525  -1.5035146270   2.1496234769
H   -3.4555733955  -2.3765703402   2.8209562113
H   -3.4768011664  -0.6195411330   2.8041709230
H   -5.7960417020  -0.9666545283   1.7543764856
H   -5.5870743916  -2.6904141632   1.5222736216
H   -5.9316612566  -1.6700180537   0.1360894665
H   -5.3171864115   0.7327112182   0.2991263818
H   -2.0124434426   3.0700456460   0.6820850340
H    0.3399371544  -2.3348057487  -1.2620376702
H    0.0242370420   1.3563718478   0.9240091468
H   -2.2556456776   3.0209568854  -3.4442159832
H    2.7634754810  -2.2712999988  -0.9889360171
H    2.4115112541   1.4194790949   1.1586791155
H    4.2347418601   0.5141236077   2.2120466028
H    4.6626781183  -1.2022905854  -1.6946189418
H    6.6716694035   0.6507689884   2.4134511253
H    7.0986199654  -1.0941176145  -1.4708578564
H    8.1267983991  -0.1574396194   0.5789837808
*