! 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   4.3826468090   4.9116773725   0.8663510468
O   -1.2288285590  -1.5835975919   1.4434979570
N   -1.6112924887  -3.3263074015  -0.7489819018
N   -2.2356646460  -3.8031246606  -1.8294967770
N   -2.4289018024  -5.2413029239  -0.1296100338
C   -1.2911980491  -0.9838055174   0.1725705872
C   -2.6644890728  -0.3107697720  -0.1513946273
C   -0.3131799990   0.2092289982   0.0331648203
C   -2.3112671966   0.6249455479  -1.3234516010
C   -0.8138881697   0.9726782794  -1.1939038576
C   -0.8682017088  -2.0813659905  -0.8133671866
C    1.1805482510  -0.1212296366   0.0256472048
C   -3.1417542550   0.5187107997   1.0494555850
C   -3.8007485229  -1.2601327199  -0.5150622592
C    2.0115822609   1.1150082419   0.2283721478
C   -1.7250906339  -4.2010529385   0.2538839303
C    2.5376595081   1.8198833272  -0.8502281576
C    2.2391146638   1.6120255627   1.5099388471
C    3.2655595931   2.9867878955  -0.6653589090
C    2.9652972362   2.7745153652   1.7168076893
C   -2.7144726277  -4.9465616688  -1.4115552993
C    3.4725306658   3.4556761810   0.6213161472
H   -0.4813772947   0.8338856569   0.9177952107
H   -2.9440941946   1.5141229865  -1.3152740411
H   -2.5041490596   0.1274640230  -2.2767341486
H   -0.2699443312   0.6547379706  -2.0871250424
H   -0.6423517628   2.0447405096  -1.0975567161
H    0.1795772689  -2.3287935837  -0.6396803688
H   -0.9458233585  -1.7338913836  -1.8421292826
H    1.4676207005  -0.5962883496  -0.9155256352
H    1.3970282446  -0.8370413641   0.8239834487
H   -3.4179550383  -0.1083436731   1.9005689171
H   -2.4189688361   1.2590437912   1.3967053259
H   -4.0396216716   1.0733992749   0.7720001264
H   -3.9972998337  -1.9875799051   0.2757078447
H   -4.7212860584  -0.6889200447  -0.6579305352
H   -3.6235208697  -1.8037891488  -1.4414370875
H   -1.3874307968  -0.9145762269   2.1182272951
H   -1.2861842236  -4.0520924645   1.2254646534
H    2.3831446530   1.4563549931  -1.8589506572
H    1.8483401902   1.0814025094   2.3704548810
H    3.6653426453   3.5192240623  -1.5178775804
H    3.1342031274   3.1397122559   2.7209887563
H   -3.2895828980  -5.5926012578  -2.0568113415
*