! 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   0.8159133914  -1.2440044078   3.9608227683
Cl  -2.5257862984  -0.7049339288  -4.1443796598
Cl   3.1491061823  -4.6390431970   0.5119517601
S   -0.9568376991   2.6732050860   1.5590094827
N    1.3590697816   2.5175944621  -0.5626466338
N   -0.0036075271   0.2303161063   1.5670020664
N    1.0563395627   1.7090519445  -1.5803538552
N    0.9783392947   3.8468045918  -2.2316831195
C    1.5628514526   1.9905080416   0.7621624729
C   -2.4744214196   1.6819110370   1.3669235368
C    0.2643044815   1.4325123409   1.3079402740
C   -2.5499933778   1.0797341033  -0.0028600616
C   -2.4936964079  -0.2975414208  -0.1782732755
C   -2.6221662000   1.8953676050  -1.1290310846
C    0.8155548604  -0.8529116225   1.2945701907
C   -2.4943485629  -0.8568401309  -1.4485438960
C   -2.6263930905   1.3551859692  -2.4026077411
C    1.2959895514   3.7913222781  -0.9624250696
C    1.2205073549  -1.6841427471   2.3416718123
C    1.1495607741  -1.2293848301  -0.0061854423
C   -2.5520123425  -0.0217067382  -2.5504600316
C    1.9435921447  -2.8415178960   2.1140799979
C    1.8659905712  -2.3882378362  -0.2532550403
C    2.2581111529  -3.1856642566   0.8090980672
C    0.8416099929   2.5455878730  -2.5611619056
H    1.9142519870   2.8023362069   1.4004787752
H    2.3416472932   1.2295913326   0.7422745889
H   -3.2840213877   2.3913612058   1.5465958703
H   -2.5132780336   0.9268322665   2.1498618117
H   -2.4392301069  -0.9490118154   0.6841070319
H   -2.6573731908   2.9721323690  -1.0158389778
H   -2.4391710220  -1.9301821490  -1.5704740967
H   -2.6757574865   2.0015321162  -3.2683954366
H    1.4923926040   4.6260540758  -0.3079836552
H    0.8358001733  -0.6023147794  -0.8306046197
H    2.2514552771  -3.4646137962   2.9424897558
H    2.1121504932  -2.6623253558  -1.2700219600
H    0.5755547957   2.2078277315  -3.5503678244
*