! 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   5.2342728345   3.3102212722  -0.7071823849
O   -2.0694836083  -1.1430916854   1.4985618330
N   -0.6995743733  -2.7067730165  -0.4872738223
N    0.4103372650  -2.6006424336  -1.2227663331
N    0.6669172742  -4.1708943327   0.3503101546
C   -1.9659753686  -0.6445259859   0.1821085495
C   -3.2111897293   0.1947681594  -0.2733777987
C   -0.7720007254   0.3345460068   0.0576204145
C   -2.7479846362   1.6728514113  -0.2442626027
C   -1.3831065795   1.6806457026   0.4294912906
C   -4.5165445197  -0.0535130933   0.5037359994
C   -1.8509180589  -1.8674483921  -0.7297551173
C    0.4653679443  -0.0042328430   0.8961826109
C   -5.6463954254   0.8006949647  -0.0726734461
C   -4.9711952570  -1.5115214925   0.4879447303
C    1.6515343128   0.8329367183   0.5048743704
C   -0.5320430303  -3.6449177624   0.4465298571
C    2.0422684824   1.9390816386   1.2526989986
C    2.3881510097   0.5184543209  -0.6360557495
C    3.1377047153   2.7094435362   0.8871349597
C    3.4860570751   1.2732414420  -1.0173374620
C    1.2015876221  -3.4960099340  -0.6853646644
C    3.8540207395   2.3659000584  -0.2469989248
H   -3.4215289718  -0.0752278944  -1.3151317754
H   -0.4850983916   0.3715400198  -1.0005143617
H   -3.4501548182   2.3236796415   0.2773808430
H   -2.6653087877   2.0603686875  -1.2615564566
H   -0.7646157363   2.5267147056   0.1271234644
H   -1.4927852018   1.7527080178   1.5183832347
H   -4.3698645100   0.2514656605   1.5473711057
H   -1.7957432300  -1.5475750496  -1.7683319069
H   -2.7397053294  -2.4903630206  -0.6322805939
H    0.7376900333  -1.0541368733   0.7975427905
H    0.2470787533   0.1555897299   1.9544840923
H   -2.1507565888  -0.4107778999   2.1185989606
H   -6.5718753132   0.6399031186   0.4838801781
H   -5.4379291384   1.8700566864  -0.0386844567
H   -5.8437509919   0.5379183776  -1.1153518020
H   -5.9342961300  -1.6134934411   0.9927241547
H   -4.2767863853  -2.1806469534   0.9917436477
H   -5.1093610743  -1.8692402502  -0.5361016117
H   -1.2970013683  -3.9138694043   1.1574188438
H    1.4899656269   2.2083191607   2.1451294844
H    2.1044338783  -0.3377376588  -1.2375760001
H    3.4277070904   3.5624975680   1.4858278325
H    4.0501860384   1.0068674988  -1.9012166279
H    2.1993567816  -3.6705759650  -1.0576100187
*