! 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   -0.0902160100  -1.0360885517   0.8160918922
O   -2.0683881167  -0.5989152766  -1.6979082673
O   -1.3714349475  -0.4615248674   2.5622613421
O    0.4969664713   1.0884072601  -2.2146569406
N   -0.3593038850   1.5125678839  -0.1536388731
N    1.9609727760   1.4982199253  -0.5389820871
N    3.7189576091   2.4020632593   0.4379181048
C   -0.2515463201   1.2572867919   1.2806966133
C   -0.9721928407   2.3056093905   2.1258499323
C   -1.7137713757   1.6018090568  -0.7033663112
C   -0.6688307444  -0.1746063149   1.6255075715
C    0.6456460124   1.3267612999  -1.0356395135
C   -0.3936636694   2.4207271791   3.5286499541
C   -2.4409500932   0.3103055105  -0.7677895236
C   -0.2719753212  -2.4518990798   1.0097396923
C    1.0683701429  -3.1418907955   0.9021128509
C   -3.4619812927  -0.1841525705  -0.0263322968
C    1.7870061043  -2.9275258959  -0.4306594196
C    3.0611579846   0.8090758273  -0.9995773174
C    2.4277126053   2.4572529539   0.3140768902
C   -3.7318676772  -1.4913622913  -0.5322725755
C   -2.8518399188  -1.6855942486  -1.5412010552
C    4.1241341044   1.3672093635  -0.3697946042
C    1.0021719124  -3.4367543155  -1.5967253562
C    0.4891147196  -2.6752331458  -2.5556434718
H    0.8035658030   1.2881956108   1.5562740738
H   -0.8698497304   3.2711792230   1.6263331282
H   -2.0422238795   2.0976283621   2.1814133221
H   -1.6584823546   2.0748757831  -1.6827794798
H   -2.2875638971   2.2808780801  -0.0741300067
H   -0.4836651654   1.4935993386   4.0923346760
H    0.6634118440   2.6914507594   3.4966923321
H   -0.9132230258   3.1976435183   4.0889161965
H   -0.9618087183  -2.7961186356   0.2386761944
H   -0.7215541827  -2.6500869721   1.9817640344
H    0.8853294331  -4.2091102022   1.0554813188
H    1.7144250327  -2.8206495451   1.7227427211
H   -3.9611405770   0.3205273787   0.7854153150
H    2.7483364001  -3.4469481513  -0.3832221289
H    2.0155032419  -1.8677870338  -0.5642203681
H    2.9903502413   0.0019004101  -1.7079772468
H    1.7860531590   3.1935912718   0.7726694132
H   -4.4773963646  -2.1887262611  -0.1867711120
H   -2.6764298111  -2.5108817133  -2.2122491379
H    5.1606213813   1.0840397248  -0.4537107224
H    0.8355496813  -4.5107747654  -1.6276782623
H   -0.0773597302  -3.0990259981  -3.3754334679
H    0.6183498100  -1.5995616893  -2.5587069506
*