! 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   -0.6139709183  -2.6388461357  -0.7608389148
O    2.5427992137   2.5881940236   0.0714713009
O    0.5066412267   3.3827709942   0.5531212058
N   -0.8536596214  -0.4057097392  -0.4139042694
N    1.2090137901  -1.3168259647  -1.0160430264
N   -1.4848691983   1.5930398637   0.2258852649
N    0.8506022251   1.2069585398  -0.1667005148
C    2.7683485695  -2.8918585728   0.1070913926
C    2.1562914738  -2.4001640094  -1.1972246055
C   -2.2497041003  -0.4432458251  -0.2610706262
C    3.6068977222  -1.8404368878   0.8223000971
C   -2.6313043813   0.8333758021   0.1423543670
C   -0.4080258053   0.8671176037  -0.1090360530
C   -0.0685959619  -1.5500073139  -0.7351065699
C   -3.2047330574  -1.4301506641  -0.4532257137
C   -3.9473378756   1.1791034332   0.3798812468
C    4.2329296025  -2.3657907029   2.1044924804
C   -4.5315322659  -1.0888671985  -0.2169997231
C   -4.9009886533   0.1889081423   0.1947754681
C    1.2214407008   2.4640806426   0.1824659587
C    3.1074672862   3.8520347348   0.4064754116
H    3.3943131225  -3.7583398469  -0.1253851101
H    1.9751456880  -3.2540771360   0.7685814681
H    1.6655616247  -3.2188476307  -1.7208004819
H    2.9402787745  -2.0322022861  -1.8598942425
H    4.3936396339  -1.4884871991   0.1479020270
H    2.9936377282  -0.9657742881   1.0562198819
H    1.5576883803  -0.3772631745  -0.8372773849
H   -2.9506597273  -2.4263639947  -0.7727562238
H   -4.2170515453   2.1785342029   0.6922645361
H    4.8311828847  -1.5995011458   2.5988743049
H    3.4698942360  -2.6941055093   2.8127535369
H    4.8866775048  -3.2175302575   1.9076687511
H   -5.2940441576  -1.8423165272  -0.3598289850
H   -5.9437714128   0.4150275852   0.3702351668
H    2.9195015387   4.1163691069   1.4472333669
H    4.1787663011   3.7483909296   0.2567941264
H    2.7351829553   4.6466118640  -0.2404046293
H   -1.4191575467   2.5646445921   0.4954650811
*