! 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    3.4800802426  -0.0218273469   0.5587379219
O    1.3847217593   1.9807402640   0.3945065472
O    3.8826067138   1.1643390225  -1.2877882393
N    0.8012275546  -0.1150879051  -0.1447481054
C    1.8535399449  -0.1117832841  -1.1629534047
C   -0.1525966453  -1.1775088343  -0.1102956111
C   -1.1563789591  -1.2058174507  -1.0871625195
C   -0.0624373214  -2.1661582530   0.8721370240
C    0.6411638904   1.0215690549   0.5737741679
C   -0.4857657858   1.0913814759   1.5825252137
C    2.1379136423  -1.5062102769  -1.7097180113
C    3.1611230151   0.4519570036  -0.6303466837
C   -2.0808050498  -2.2421969587  -1.0577658389
C   -1.0150983719  -3.1834596954   0.8736001095
C   -1.7833410560   1.4668745811   0.9104314484
C   -1.2510474964  -0.1531247144  -2.1486949683
C    0.9911010284  -2.1566018151   1.9385378674
C   -2.0146213924  -3.2243828658  -0.0819449973
C   -2.8580932647   0.5851651740   0.8952704542
C   -1.9109542712   2.6961618098   0.2661309223
C   -4.0350123833   0.9169715507   0.2386394781
C   -3.0864676151   3.0300138450  -0.3901080256
C   -4.1508230935   2.1377731060  -0.4106621120
C    4.7058667103   0.4251402649   1.1394610452
H    1.5640168392   0.5385423627  -1.9932112484
H   -0.2061735602   1.8520737211   2.3124162717
H   -0.6032299879   0.1536774978   2.1241609424
H    2.9601576909  -1.4506449546  -2.4227231135
H    2.4157572186  -2.2070331266  -0.9233009797
H    1.2803624686  -1.9110768057  -2.2436628428
H   -2.8680210973  -2.2709881042  -1.8006983519
H   -0.9619051250  -3.9546024165   1.6324610675
H   -0.5041673641  -0.3021377771  -2.9324137907
H   -2.2271250015  -0.1823144892  -2.6302147533
H   -1.1105120224   0.8527600693  -1.7535033120
H    1.3622577228  -3.1651595180   2.1204236710
H    1.8404387060  -1.5267345992   1.6911585286
H    0.5817236124  -1.7966314150   2.8854269980
H   -2.7449733395  -4.0229176242  -0.0678194260
H   -2.7721431689  -0.3739676993   1.3916501342
H   -1.0858898100   3.3983477677   0.2738754389
H   -4.8606600773   0.2173335617   0.2315862427
H   -3.1708366901   3.9874965317  -0.8875314490
H   -5.0674488261   2.3960788120  -0.9246916678
H    4.7674335960  -0.0548007167   2.1114647894
H    4.7093729815   1.5066109946   1.2725142246
H    5.5643447110   0.1290404732   0.5376258699
*