! 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   -0.8656289911  -2.7369708134  -0.5642284827
O    2.5598174343   2.3140778380   0.3160642090
O    0.5550321072   3.3067492401   0.3726883671
N   -0.9767929941  -0.4832566636  -0.3017948634
N    1.0648150168  -1.5459183020  -0.6618947778
N   -1.5229992488   1.5976874417   0.1197176611
N    0.8052472063   1.0366760779  -0.0195584968
C    3.0310339186  -2.6873311994   0.2982162174
C    1.9770899223  -2.6651268378  -0.7975850092
C   -2.3806871315  -0.4248258895  -0.2601943419
C    3.9643309317  -1.4824993694   0.2915340063
C   -2.7067882535   0.9022154361   0.0069744156
C   -0.4743612600   0.7820847037  -0.0603162528
C   -0.2457880377  -1.6886769229  -0.5141135710
C   -3.3821154446  -1.3678904114  -0.4378080499
C   -4.0113463837   1.3429870039   0.1165820546
C    5.0324162525  -1.5740379479   1.3693136315
C   -4.6973515618  -0.9308931964  -0.3295710192
C   -5.0115597478   0.3975268714  -0.0554204424
C    1.2320604699   2.2988588561   0.2354604741
C    3.1862887999   3.5678110707   0.5734162333
H    3.6221726854  -3.5977847063   0.1641466359
H    2.5414827792  -2.7779147183   1.2725593611
H    1.4050541988  -3.5897428578  -0.7850713800
H    2.4624356683  -2.6082116318  -1.7753319146
H    4.4385617369  -1.3999479255  -0.6910842206
H    3.3990035542  -0.5564072553   0.4346264581
H    1.4411475862  -0.6080096504  -0.5305289323
H   -3.1709204649  -2.4016020918  -0.6508996516
H   -4.2391929242   2.3788351495   0.3263678149
H    5.6969564718  -0.7096577496   1.3472351824
H    4.5868255511  -1.6199168413   2.3647484640
H    5.6480434321  -2.4665520898   1.2434741821
H   -5.4949957961  -1.6489319401  -0.4628432562
H   -6.0470630695   0.6986932495   0.0237393288
H    3.0316293600   4.2715815755  -0.2459431996
H    2.8350943886   4.0143345442   1.5039840061
H    4.2489682592   3.3557305479   0.6619526737
H   -1.4094408421   2.5848162870   0.3051538508
*