! 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   2.5036372507  -0.5522325055   2.4260192005
Cl  -5.1068187246  -1.3421615542  -2.7693882343
Cl   3.0916896525  -4.8767546487  -0.7053264908
S   -0.6627734687   2.4968608223   0.9156447837
N    2.0751888520   2.8673544286  -0.0167138307
N    0.0742496161  -0.0186490705   0.7578470080
N    2.7041496959   3.0338713455   1.1485620155
N    2.5972652387   4.9687344078   0.0247894100
C    1.5589403399   1.5815022963  -0.3952382300
C   -2.1159804493   1.5989660968   1.5370050331
C    0.3768704851   1.1656316311   0.4512767785
C   -2.8632914455   0.8652663611   0.4643480713
C   -2.9900394491  -0.5185238914   0.5068746074
C   -3.4504020296   1.5562499589  -0.5921666483
C    0.8334977862  -1.1198093503   0.3824747156
C   -3.6827957837  -1.2052346535  -0.4797833845
C   -4.1426826260   0.8870444619  -1.5881706076
C    2.0166205997   4.0289954973  -0.6768592894
C    1.9619957976  -1.5183329623   1.1013802915
C    0.4213761759  -1.9200123739  -0.6815897450
C   -4.2498624306  -0.4942055746  -1.5238333487
C    2.6604076334  -2.6697060864   0.7752571540
C    1.1085771534  -3.0702059894  -1.0257460926
C    2.2256046867  -3.4368153896  -0.2917588270
C    2.9976751854   4.3069247898   1.1302284714
H    2.3572735174   0.8432544525  -0.3387841535
H    1.2346335181   1.6339319706  -1.4359350866
H   -2.7341522230   2.3809800355   1.9822843450
H   -1.8041745673   0.9336180332   2.3408652495
H   -2.5404183850  -1.0766831789   1.3172427484
H   -3.3663284615   2.6349371747  -0.6492565701
H   -3.7701352343  -2.2822554732  -0.4315452996
H   -4.5929632638   1.4383712490  -2.4025084343
H    1.5518056680   4.1322299624  -1.6450001662
H   -0.4592928571  -1.6330089231  -1.2414057886
H    3.5333221268  -2.9555956974   1.3457360520
H    0.7698674537  -3.6719291283  -1.8578545821
H    3.5275402864   4.7798021095   1.9425320456
*