! 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   1.3779148500   0.3489049654   3.1822427370
Cl  -3.7519215374  -2.6258342115  -2.8817788880
Cl   3.1909421515  -3.7705336518   0.2427187587
S   -1.6398364148   3.1377675278   0.3192969073
N    2.1595107029   2.1447227904  -0.3226349430
N   -0.2872407802   0.9530706172   0.8138128817
N    2.7876553199   1.3416422531  -1.1847434793
N    4.0289300454   1.6460491790   0.6525033662
C    0.8550524331   2.6758344289  -0.6041412200
C   -2.9287406005   1.9845398232   0.8859752268
C   -0.2509255246   2.0688549055   0.2352445501
C   -3.1492794390   0.8371627258  -0.0539429358
C   -2.9378874346  -0.4700663958   0.3694389625
C   -3.5595901412   1.0551397574  -1.3659607129
C    0.6071080233  -0.0897559347   0.6421943295
C   -3.1248287896  -1.5415681742  -0.4907304441
C   -3.7497746455  -0.0029914767  -2.2400381351
C    2.9124515277   2.3189131995   0.7692952532
C    1.3982815579  -0.5351832505   1.6998913096
C    0.6285422877  -0.8239716478  -0.5430983882
C   -3.5263366182  -1.2966259110  -1.7930132326
C    2.2047112606  -1.6541322578   1.5842914319
C    1.4146088605  -1.9533755137  -0.6737564193
C    2.2005753489  -2.3591531264   0.3924791437
C    3.9013499611   1.0654090171  -0.5593959547
H    0.6423629132   2.5115311012  -1.6605087994
H    0.8681965273   3.7571103972  -0.4515593290
H   -3.8199008956   2.6102723113   0.9666401237
H   -2.6801187144   1.6400954062   1.8885016970
H   -2.6121065123  -0.6614066373   1.3834057077
H   -3.7283231798   2.0643300506  -1.7221606205
H   -2.9477338880  -2.5516386968  -0.1466084672
H   -4.0682518947   0.1812733364  -3.2572024031
H    2.6120065557   2.9357462130   1.6017774216
H    0.0050159426  -0.5079462932  -1.3691007589
H    2.8194225232  -1.9707857249   2.4155554999
H    1.4124266673  -2.5068970280  -1.6026901169
H    4.6542791865   0.4260605061  -0.9928958336
*