! 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    2.5331459572   1.7372844566  -0.5630425521
O   -1.9578912967   0.6944344105  -1.9318080097
O   -0.1447700057  -1.1721669330  -1.1138427094
O    5.7900022303  -1.0045583636   0.9273586454
O   -3.3884745938   0.0451453662   2.3519844875
O    1.4525634108  -1.4678482714   2.5125339408
O   -4.8391626976  -2.6912838095  -1.1109392577
O    1.7251776262  -0.5098937321  -2.1302562369
N    4.1502161791   0.4039089269   0.1744232690
N   -2.6727731900   0.4229311678   0.2145666825
N    1.9516884602   0.1864210880   1.0104218390
N   -3.3994073201  -0.9660896457  -1.5512416300
C    0.2799438988   1.1351399660  -1.2252484172
C    1.2159774881   2.0673784317  -0.7691862146
C   -1.0205691649   1.5805630489  -1.4440324463
C    0.8683293541   3.3865068264  -0.5528118106
C   -1.3786780821   2.9034883108  -1.2638736775
C   -0.4265308397   3.8038427071  -0.8213201758
C    0.7020163182  -0.2565912553  -1.5390419287
C    2.8769969916   0.7190811378   0.2496477972
C   -2.7043126167   0.0216204819  -1.0323315207
C    4.5252044545  -0.6157259507   0.9370687456
C   -3.3917144524  -0.2919317148   1.0694008881
C    2.3387608033  -0.8484620198   1.7481056307
C   -4.1154614318  -1.6679191830  -0.6824277410
C    3.6441175425  -1.3136092780   1.7533168281
C   -4.1464863836  -1.3862785490   0.6782276089
C    6.7229892803  -0.3115395850   0.1023589180
C   -2.7516073671   1.2619816869   2.7358538562
C    0.1174607344  -0.9684906387   2.5623755557
C   -4.8052221614  -3.0326118024  -2.4935614453
H    1.6110249828   4.0843814629  -0.1908764982
H   -2.3921909047   3.2206242328  -1.4673412817
H   -0.6962245331   4.8396613741  -0.6699844691
H    3.9564292443  -2.1548379055   2.3541823420
H   -4.7289231159  -1.9696370489   1.3759850774
H    0.1578389978  -2.0564360006  -1.3762300991
H    6.4531237163  -0.3698554606  -0.9514085308
H    6.8195442802   0.7339275226   0.3931446614
H    7.6749601377  -0.8124738084   0.2544613281
H   -3.2794096181   2.1266160350   2.3326680587
H   -2.7968630458   1.2894109289   3.8209264911
H   -1.7129106634   1.3070497940   2.4143471702
H   -0.3250684795  -0.9006689502   1.5702659064
H   -0.4409889933  -1.6810281924   3.1631240099
H    0.0847412199   0.0084132548   3.0444325462
H   -5.4550686715  -3.8971362135  -2.5975092304
H   -5.1829795501  -2.2252419114  -3.1199854648
H   -3.8003355407  -3.3006917768  -2.8185833766
*