! 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    0.0851265168  -1.0144746146   0.1719319311
O   -3.6865751746   0.4486378653   0.0490400307
O   -1.4996104600  -0.9265338979   1.7437944784
O    0.1634638586   1.2733809971  -2.4256125543
N   -0.5087787633   1.6650211128  -0.2832808328
N    1.7649538467   1.4989420807  -0.8453790686
N    3.9127186332   1.0082756928  -0.8838851628
C   -0.3468310956   1.1069101773   1.0647196825
C   -1.1203430021   1.8789457567   2.1257140970
C   -1.8842828037   1.8720262489  -0.7388976442
C   -0.6805409240  -0.3874032563   1.0439264794
C    0.4142710535   1.4470330143  -1.2530243559
C   -0.5996751672   1.6046202817   3.5291611978
C   -2.6877194344   0.6236359488  -0.8525284157
C   -0.1202162345  -2.4208384818  -0.0395310639
C    0.9393681930  -2.9075803839  -0.9977668054
C   -2.6306511530  -0.4493313689  -1.6805497486
C    2.3677819662  -2.8049229938  -0.4586443383
C    2.3646453230   2.3021385426   0.1028572508
C    2.7539785773   0.7488689083  -1.4083792038
C   -3.6566873372  -1.3439382786  -1.2545131040
C   -4.2603530982  -0.7460338559  -0.2019594729
C    3.6813680411   1.9826878323   0.0569326640
C    2.5704905945  -3.6005987020   0.7898538035
C    2.8997707858  -3.0875889059   1.9692242458
H    0.7093936692   1.1643918672   1.3334842777
H   -1.0085173456   2.9444151951   1.9141341189
H   -2.1870816608   1.6596265046   2.0772551208
H   -1.8464994334   2.3907127243  -1.6942619602
H   -2.3688034899   2.5588588787  -0.0453763600
H    0.4543295718   1.8724604298   3.6193950592
H   -1.1513036947   2.1991227328   4.2568893002
H   -0.7044367533   0.5591011727   3.8156374614
H   -1.1191818556  -2.5766168640  -0.4527677635
H   -0.0616548790  -2.9481953957   0.9151070715
H    0.8622916337  -2.3647389310  -1.9433329324
H    0.7069682766  -3.9513045008  -1.2250913873
H   -1.9384446319  -0.5897344722  -2.4941787596
H    2.6334895126  -1.7612408898  -0.2777435582
H    3.0475784396  -3.1679648237  -1.2349266265
H    1.8298728989   3.0424036751   0.6727354916
H    2.5583176200   0.0310690544  -2.1885754362
H   -3.9078501300  -2.3029089010  -1.6771951313
H   -5.0815881272  -1.0311217582   0.4353283680
H    4.4787030931   2.4084466909   0.6437296646
H    2.4192972782  -4.6739269392   0.7055368570
H    3.0333174600  -3.7115452906   2.8436056927
H    3.0564728811  -2.0232591712   2.1038440667
*