! 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  -6.3825616708   3.8754581534   0.9130867321
O    2.1634089881   1.2443718953   0.1524488506
O    3.9018728975  -2.5245616925  -1.3915561841
N    2.9828003981  -0.8229747436  -0.2063886993
N    2.0704913952  -2.9914258505  -0.1394721434
N    1.0996640493  -4.4436451619   1.1990726342
C    1.8048131519  -0.0980997216   0.3725332935
C    4.0670400034   0.1344152011  -0.5346330957
C    3.5628485507   1.3399495073   0.2515051816
C    0.5153173078  -0.3567261338  -0.4051282288
C    1.6488836824  -0.3422007273   1.8715861423
C    5.4286773602  -0.3093387569  -0.0215968562
C    4.1075715534   0.4614915227  -2.0263248100
C   -0.6361905676   0.5614319133  -0.0075792904
C    3.0589482669  -2.0871994539  -0.6375251301
C   -1.8864621951   0.2750567851  -0.8419044117
C   -3.0335219306   1.1551806732  -0.4357325399
C    1.2442006777  -3.7547674962  -0.9288438630
C    1.9581463663  -3.4690153774   1.1299359456
C   -3.1816458429   2.4304852255  -0.9755829930
C   -3.9454980011   0.7420111162   0.5317087963
C    0.6369104175  -4.6230613208  -0.0771521979
C   -4.2052848015   3.2728559015  -0.5686661451
C   -4.9769065983   1.5688149145   0.9523426544
C   -5.0968377914   2.8322580647   0.3966024223
H    3.8999922403   1.3092920630   1.2955690345
H    3.8857280712   2.2871166444  -0.1802634341
H    0.1950776303  -1.3876964422  -0.2532891972
H    0.7237174589  -0.2427085806  -1.4735437466
H    1.0394620479   0.4489688608   2.3079999526
H    2.6097474395  -0.3417460786   2.3864051009
H    1.1508416815  -1.2840711269   2.0884596866
H    5.8694962970  -1.0949334285  -0.6313442193
H    5.3715279889  -0.6623601870   1.0091042232
H    6.1118490515   0.5419132057  -0.0407969015
H    3.1464708149   0.8374604569  -2.3800441946
H    4.8543194130   1.2356327967  -2.2103025888
H    4.3771854225  -0.4044069045  -2.6268080414
H   -0.8827012583   0.4245996724   1.0485968767
H   -0.3546858549   1.6093815804  -0.1318682448
H   -2.1676667638  -0.7751607817  -0.7270433489
H   -1.6592152294   0.4239004330  -1.9008474486
H    1.1486609844  -3.5922501876  -1.9894325520
H    2.5515254399  -3.0856811479   1.9449578723
H   -2.4881150589   2.7786071918  -1.7320141217
H   -3.8558942173  -0.2455928561   0.9686494894
H   -0.1078409007  -5.3667920563  -0.3135732111
H   -4.3045802477   4.2589914386  -1.0022412705
H   -5.6773499702   1.2277674729   1.7029215880
*