! 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   -0.0898595887  -1.0798334225   0.5296514849
O   -3.7523714950   0.4533362834  -0.0728028760
O   -1.7732340058  -0.8891171019   1.9883218434
O    0.3793908376   0.9902970460  -2.1276465001
N   -0.5251676728   1.5646956663  -0.1142881530
N    1.7894449795   1.2902145303  -0.3850818619
N    3.5492977593   1.9816803270   0.7446982100
C   -0.5544204742   1.0907662444   1.2747839280
C   -1.4489516711   1.9267788937   2.1778299607
C   -1.8266182058   1.7690068831  -0.7530877941
C   -0.9079229907  -0.3978321901   1.3086597866
C    0.4969704129   1.2441730494  -0.9494416037
C   -1.0468153514   3.3921007688   2.2143471340
C   -2.6563249967   0.5370040647  -0.8686336986
C   -0.3020313287  -2.4919516696   0.3714675498
C    0.7830675698  -3.0259047691  -0.5329687652
C   -2.5504546342  -0.5923608780  -1.6127439781
C    2.1719490806  -3.0381181890   0.1066958399
C    2.8366097004   0.4832556118  -0.7673097663
C    2.2859661464   2.1803671031   0.5229898715
C   -3.6472362216  -1.4255992003  -1.2426717467
C   -4.3384763958  -0.7390667199  -0.3040006605
C    3.9019406903   0.9159197130  -0.0483054452
C    3.2021790982  -3.5906791052  -0.8250842499
C    4.3222897201  -2.9750122633  -1.1854598921
H    0.4534012639   1.1520481344   1.6897398801
H   -2.5002813957   1.8258820555   1.9059432070
H   -1.3612908661   1.5106399069   3.1821099830
H   -1.6545785610   2.2046765143  -1.7344331312
H   -2.3710095936   2.5234886804  -0.1863904589
H   -1.6804000558   3.9380297189   2.9125488499
H   -0.0154206221   3.5151561417   2.5488392703
H   -1.1419803637   3.8810625109   1.2442734807
H   -1.2881918764  -2.6552547399  -0.0675636384
H   -0.2770958322  -2.9820424808   1.3475567234
H    0.7939568508  -2.4572169943  -1.4674093895
H    0.5016030379  -4.0472805762  -0.8012718926
H   -1.7777323949  -0.8106633777  -2.3316131776
H    2.1298786167  -3.6614415093   1.0064583851
H    2.4625355496  -2.0366223946   0.4323055771
H    2.7236421965  -0.3081132561  -1.4884694345
H    1.6897116619   2.9719367077   0.9485089280
H   -3.8862921761  -2.4035736398  -1.6273461037
H   -5.2327893497  -0.9565911213   0.2572158336
H    4.9065562627   0.5251923536  -0.0534619727
H    2.9910559807  -4.5756465602  -1.2344291963
H    5.0238952779  -3.4326077041  -1.8711140196
H    4.5873964454  -1.9946010793  -0.8060128657
*