! 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   5.3372552037   3.1053193928  -1.0970479108
O   -2.1878066664   0.0154686010   2.1703054523
N   -0.9683999016  -2.7241018381   0.1113204425
N   -1.6707596904  -3.1144769377  -0.9536980696
N    0.4643425530  -3.7516540433  -1.1573128195
C   -1.8061610180  -0.4950088581   0.9073553534
C   -2.8526224130  -0.1803651547  -0.1913709422
C   -0.5375883370   0.2102695458   0.3807143932
C   -2.4373577168   1.2100783252  -0.7410805833
C   -1.0669909248   1.5437468722  -0.1360353561
C   -4.3383470480  -0.2179379086   0.2008742203
C   -1.5633974532  -1.9865325620   1.1996745079
C    0.6034284623   0.3315300655   1.3899538924
C   -5.1943472946   0.0131352093  -1.0438286193
C   -4.7903504332  -1.5058495476   0.8814856309
C    1.8023078660   1.0172261904   0.7969203416
C    0.3016753323  -3.1153262718  -0.0225539978
C    2.0983196399   2.3424251699   1.1011499608
C    2.6299935401   0.3516274261  -0.1049110671
C    3.1804300832   2.9931527277   0.5253909357
C    3.7166358968   0.9820713213  -0.6900989098
C   -0.7729115708  -3.7214628992  -1.6881611322
C    3.9818273772   2.3047004665  -0.3696725905
H   -2.7089624437  -0.9189432429  -0.9856229962
H   -0.1808713025  -0.3580932525  -0.4868387677
H   -3.1716985376   1.9756009392  -0.4799703497
H   -2.3896553531   1.1917614581  -1.8301305865
H   -0.3913192124   2.0046137107  -0.8564496879
H   -1.1655656160   2.2583505218   0.6880379267
H   -4.5330698833   0.6112571594   0.8924942695
H   -2.4845824571  -2.4900438227   1.4821926714
H   -0.8840758903  -2.0753115463   2.0489997305
H    0.8989688736  -0.6582283571   1.7513825601
H    0.2604821615   0.8870834031   2.2647523053
H   -2.4550347820   0.9360338662   2.0799984878
H   -6.2557378357   0.0337321280  -0.7887261491
H   -4.9663553639   0.9552574530  -1.5441164725
H   -5.0486748769  -0.7887350642  -1.7725224288
H   -4.3527701970  -1.6296199946   1.8712482478
H   -4.5445927933  -2.3862930056   0.2828774384
H   -5.8741960448  -1.5002041698   1.0172479259
H    1.0570619805  -2.9276823239   0.7249704016
H    1.4760571305   2.8850828809   1.8026162961
H    2.4312734547  -0.6826622706  -0.3614529524
H    3.3921167561   4.0239043607   0.7764700711
H    4.3484121067   0.4456478586  -1.3853422645
H   -1.0210794713  -4.1634659848  -2.6407029095
*