! 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    2.9562822975   2.5188186110   0.3092394441
O    1.0470383045   0.7693267461   0.8449638942
N    2.1904007916  -1.0691255031   0.0148733373
N    2.1427602353  -1.8433719494  -1.0742845025
N    2.5081368567  -3.0831768131   0.7580279350
C    4.5886119127   0.8608066947  -0.4801881389
C    3.3041247510   1.1532789802   0.3365280499
C    2.0377326477   0.3682071993  -0.0611005683
C    5.6367656508   1.9049278342  -0.0714822097
C    5.1720299678  -0.5176610112  -0.1509015825
C    4.3464927008   0.9610036016  -1.9879040108
C   -0.2693538049   0.5629074626   0.5684079924
C    2.4086750628  -1.8214700387   1.0970446605
C   -0.7574122067  -0.0635162732  -0.5714319174
C   -1.1599483997   1.0345552728   1.5294563050
C    2.3438369315  -3.0369985094  -0.5793747557
C   -3.0368377553   0.2566915841   0.2114529525
C   -2.1286295878  -0.2071941709  -0.7362332568
C   -2.5207627172   0.8825803507   1.3491404805
C   -4.4910111468   0.0873603822   0.0247529528
C   -5.0657148374   0.1759504496  -1.2450649605
C   -5.3274172294  -0.1699519932   1.1131627579
C   -6.4310283223   0.0083750769  -1.4215088767
C   -6.6933177198  -0.3344365409   0.9372252152
C   -7.2515957414  -0.2476601341  -0.3310627495
H    3.5235611078   0.9229976570   1.3860459949
H    1.7607724526   0.5958686426  -1.0949626134
H    6.5954362598   1.6617014403  -0.5316452508
H    5.3756393824   2.9147839376  -0.3868038216
H    5.7886045949   1.9204312769   1.0101433425
H    6.1855432785  -0.5857130524  -0.5501869984
H    4.6172988750  -1.3425321502  -0.5944349442
H    5.2384847119  -0.6841308878   0.9263510513
H    3.6918037570   0.1710287791  -2.3592849462
H    5.2928529425   0.8683534483  -2.5234401265
H    3.9143231628   1.9198503253  -2.2860628821
H    2.9312636503   2.8210150049  -0.6057914932
H    2.4809580478  -1.4245611321   2.0970934552
H   -0.1057328554  -0.4608688677  -1.3369015843
H   -0.7797539150   1.5316161429   2.4127400321
H    2.3653097226  -3.9127242926  -1.2083120460
H   -2.4849119181  -0.7182797966  -1.6214362297
H   -3.1898055951   1.2786787990   2.1023127893
H   -4.4443709898   0.3960595815  -2.1042487733
H   -4.9080323774  -0.2634698313   2.1071800690
H   -6.8551229393   0.0864876484  -2.4140020506
H   -7.3219351180  -0.5393859439   1.7939195339
H   -8.3168655015  -0.3778988823  -0.4684944360
*