! 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 "1-OCTANOL"
end
*xyz 0 1
Cl   3.8566187210  -2.0902995022   1.6394644599
F   -3.8314797675  -2.1137686129  -1.3619262517
F   -1.3676494664   1.2539689534   2.3349213185
F   -0.0119169070  -0.3892576253   1.8502150029
O   -0.5848359043  -2.1841974046  -1.3051309992
N   -0.4212811745   0.0748462542  -1.2842521913
N   -4.1314186171  -1.5355200612   0.8452932066
N   -3.4571254524  -0.9935699350   1.8554329976
C   -0.9192214025   1.3540465514  -0.8777417189
C   -1.2570451674   2.3568578905  -1.9389497284
C   -2.3424690961   1.7281179329  -1.1296216158
C    0.8686057919   0.0675929154  -1.9671445253
C   -0.9764732303  -1.0967382468  -0.9054527036
C    2.0092612731   0.2888099433  -0.9982127535
C    2.6473076617   1.5204490941  -0.8096825593
C   -2.1364989659  -1.0580154558   0.0211011335
C    2.3192983409   2.7684463827  -1.6032702288
C    2.3978440891  -0.8154859128  -0.2368765828
C   -2.2679434516  -0.6940877467   1.3766864049
C    3.6629979285   1.5938161327   0.1469473502
C   -3.3637860026  -1.6040827430  -0.2443309197
C    3.3982652775  -0.7023492534   0.7055640911
C    1.9751105308   3.9482944847  -0.6960114316
C    3.4621107202   3.1211456551  -2.5545660286
C    4.0439513982   0.5062394757   0.9098361248
C   -1.2619007056  -0.1064407868   2.2984786047
C   -5.4995302938  -1.9778393731   0.9909496886
H   -0.4622778575   1.7608314454   0.0172299504
H   -1.1710854126   2.0473063556  -2.9732655520
H   -0.9875244169   3.3886169455  -1.7538937189
H   -2.8423690824   2.3115954978  -0.3678528004
H   -2.9791306727   1.0133921045  -1.6336115104
H    0.8453087514   0.8199169958  -2.7522249065
H    0.9921150352  -0.8900550776  -2.4677861963
H    1.4372506037   2.5788770410  -2.2142671449
H    1.9128681898  -1.7702868662  -0.3927961450
H    4.1794696757   2.5319823281   0.3094590257
H    2.8321424671   4.2823268457  -0.1081538773
H    1.6421833328   4.8005057858  -1.2910305649
H    1.1747828224   3.6985108265   0.0019962157
H    3.2069026884   3.9955431067  -3.1565299125
H    4.3816419349   3.3523765451  -2.0126745860
H    3.6799411690   2.3009521651  -3.2406379137
H    4.8312974152   0.6010806845   1.6454546773
H   -1.3685163111  -0.4763928627   3.3190573407
H   -5.7913622763  -1.8127043698   2.0229371959
H   -6.1609317215  -1.4094014792   0.3403815507
H   -5.5882574426  -3.0381228826   0.7641137065
*