! 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   5.1004224288   0.7276127732  -0.3512952899
N   -3.4679446932   0.6779213376   0.3604483817
N   -4.3005767307   0.1221808620  -0.5226903678
N   -4.0973659348   2.3176011258  -0.9110580978
N   -2.3153144861  -2.6596204485  -0.9864583735
C   -1.5182881566  -0.8286008702   0.7015209978
C   -0.8163812742  -1.6046685961   1.8423439785
C   -2.7539227916  -0.1229542580   1.3160470594
C   -0.6482831026   0.2152753028   0.0120179988
C    0.3558533368  -2.5068827593   1.4452513851
C    1.5836586021  -1.7678306956   0.9920578746
C   -1.9827512448  -1.8301164265  -0.2627886111
C    0.1309747669   1.0724550502   0.7844943511
C   -0.6618794077   0.3855861609  -1.3668600096
C    2.4208651029  -1.1559363258   1.9204098552
C    1.8848287574  -1.6266840543  -0.3580062338
C    0.9146216686   2.0451680116   0.1869154849
C    0.1164582855   1.3668476704  -1.9661584261
C   -3.3470913974   1.9849040718   0.1100451979
C    0.9158241630   2.1927573455  -1.1933828723
C    3.5090572737  -0.3964594984   1.5199450057
C    2.9629553268  -0.8654746421  -0.7804513895
C   -4.6532685887   1.1411551083  -1.2627845166
C    3.7621526280  -0.2476796638   0.1663055190
H   -1.5728007722  -2.2274679944   2.3260076795
H   -0.4935335627  -0.8865578869   2.5983655547
H   -3.4396270277  -0.8523114943   1.7447394588
H   -2.4102213914   0.5268878291   2.1196235649
H    0.0394589090  -3.2178019170   0.6783418998
H    0.5989058002  -3.1069971481   2.3250459481
H    0.1472816775   0.9828513698   1.8628657739
H   -1.2700254005  -0.2511172161  -1.9976709713
H    2.2200291272  -1.2606461696   2.9805517611
H    1.2595871559  -2.1024758613  -1.1037534634
H    1.5317752452   2.6853511606   0.8039424316
H    0.0973648157   1.4779265814  -3.0426304444
H   -2.7194121972   2.6398317822   0.6941434977
H    1.5338981730   2.9489595513  -1.6600598099
H    4.1454184862   0.0759288726   2.2564120346
H    3.1680926757  -0.7519484485  -1.8361647428
H   -5.3469560035   1.0347860382  -2.0826164512
*