! 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  -2.9868819681   3.4834261113   0.1846163056
N   -0.7065814434  -2.4697844795  -0.5826701499
N   -1.7825751866  -1.9972347159  -1.2160270929
N   -2.3934695080  -3.3247747808   0.4770916812
N    1.7502320582  -1.8897144086   2.2344843080
C    1.1629266822  -0.8858721912  -0.1075599374
C    2.4857666229  -0.4016123220  -0.7431636005
C    0.6174783151  -2.0560033780  -0.9657244627
C    3.1832884289   0.7195252453   0.0121782838
C    0.1289894104   0.2244876123   0.0060274740
C    4.4615997722   1.1628818242  -0.6896455964
C    1.4764440605  -1.4316992452   1.2157229385
C   -0.2341838567   0.9271354850  -1.1399588753
C   -0.4969838581   0.5428312491   1.2033234307
C    5.1621852308   2.3029321436   0.0317117326
C   -1.1867023383   1.9289304327  -1.0931720015
C   -1.4573727548   1.5431459297   1.2674784653
C   -1.0862583087  -3.2594068770   0.4269816245
C   -1.7940630818   2.2304361994   0.1164699884
C   -2.7681130989  -2.5343310151  -0.5480844583
H    2.2625955460  -0.0783832566  -1.7627413632
H    3.1551459043  -1.2614965646  -0.8363810434
H    1.2943498443  -2.9077532052  -0.9057055709
H    0.5742814199  -1.7451434108  -2.0078048271
H    3.4243588171   0.3949447009   1.0296093520
H    2.5110217790   1.5765329899   0.1128534992
H    4.2248116401   1.4703616845  -1.7128943668
H    5.1430892708   0.3114591321  -0.7777216083
H    0.2215087900   0.7041555191  -2.0961174909
H   -0.2508087084   0.0212309174   2.1190331402
H    4.5201979897   3.1830360390   0.1036386039
H    6.0717066047   2.6037981481  -0.4901089267
H    5.4458567991   2.0195139033   1.0472081111
H   -1.4526475650   2.4640665203  -1.9941857963
H   -1.9303518805   1.7748796807   2.2118879764
H   -0.3901581372  -3.7648573357   1.0778273027
H   -3.7983316154  -2.3578211118  -0.8149617419
*