! 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   5.3112917481   3.3001540337  -0.5488509430
O   -2.0075161958  -1.1797450525   1.4025423218
N   -0.7560281212  -2.8164389286  -0.6478638520
N    0.4246859574  -2.6306220306  -1.2440425211
N    0.5187007320  -4.3928336841   0.1320729546
C   -1.9108996224  -0.7277474633   0.0698718520
C   -3.1518371565   0.1358327298  -0.2281791077
C   -0.7101788209   0.2482835472  -0.1604645789
C   -2.7528894961   1.5097532621   0.3002612142
C   -1.3236305684   1.6662254271  -0.2040419805
C   -4.5219859081  -0.4076962086   0.2180818832
C   -1.8782909303  -1.9321220182  -0.8784432533
C    0.4005890075   0.1209882164   0.8890679435
C   -4.8950889798  -0.0833199014   1.6621956861
C   -5.6110759209   0.1141519320  -0.7175792888
C    1.6213025674   0.9227131763   0.5334135159
C   -0.6841195254  -3.8681503388   0.1718936110
C    1.9533993579   2.0825230487   1.2257984794
C    2.4543348482   0.5185213835  -0.5087737354
C    3.0821241056   2.8223497429   0.8995751117
C    3.5865340741   1.2411337802  -0.8485120505
C    1.1552318207  -3.5989778146  -0.7489539593
C    3.8918317230   2.3920289759  -0.1370703479
H   -3.1845348508   0.2223884335  -1.3232529280
H   -0.2676414761   0.0190651468  -1.1324804643
H   -2.7785817327   1.5261194498   1.3924636771
H   -3.4123333663   2.3063632821  -0.0489649984
H   -1.3318266446   2.0372950237  -1.2309581812
H   -0.7507463922   2.3882361090   0.3805344054
H   -4.5103089049  -1.4992878118   0.1185645085
H   -1.8322332725  -1.6066690836  -1.9168736385
H   -2.7858383808  -2.5254611403  -0.7587195115
H    0.7108598572  -0.9239223805   0.9962883161
H    0.0324237217   0.4447482526   1.8655931151
H   -1.1616617324  -1.5319623761   1.6987999668
H   -5.0435010147   0.9889849131   1.8083446269
H   -5.8363763257  -0.5714635966   1.9242484192
H   -4.1441495409  -0.4165572594   2.3754880077
H   -5.6549000250   1.2061855737  -0.7084515051
H   -6.5963796644  -0.2520672401  -0.4220666655
H   -5.4417155332  -0.1997211892  -1.7495921298
H   -1.5228482000  -4.2190718759   0.7529281529
H    1.3293327002   2.4192697230   2.0448275368
H    2.2203618767  -0.3823469293  -1.0647774158
H    3.3230796451   3.7192044206   1.4543625207
H    4.2239036775   0.9063026028  -1.6558477526
H    2.1857089538  -3.7373436341  -1.0378791508
*