! 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   0.4699481469   0.6356487985   1.4051327625
Cl   4.2956081794   2.8710355635   0.7957462983
Cl  -3.6183633443   3.5554875028  -0.4809260779
S    1.3510259436  -3.2806064701  -0.4280648904
N   -2.1664790785  -2.1190871609   0.9391897169
N   -0.1196321141  -1.1736077714  -0.9260792167
N   -2.9707195678  -2.5776703434  -0.0213328758
N   -4.0339075420  -1.0653868776   1.2428650127
C   -0.8073745420  -2.5682738269   1.0313322955
C    2.3939128272  -2.3189527152  -1.5654031944
C    0.0221388642  -2.1682187243  -0.1686265444
C    2.8809441494  -1.0278848491  -0.9778577213
C    2.5675798161   0.1828817984  -1.5840184391
C    3.6506431776  -1.0129523523   0.1808018101
C   -0.9892045044  -0.1118195824  -0.7489663776
C    3.0053519324   1.3857997906  -1.0521710923
C    4.0929469017   0.1795489034   0.7298033420
C   -2.8106882913  -1.2157309829   1.6834023928
C   -0.7928889538   0.8506484320   0.2453676813
C   -2.0165319942   0.1057505045  -1.6668107583
C    3.7607215818   1.3723024086   0.1072756778
C   -1.5913402370   1.9795901770   0.3325305251
C   -2.8335651148   1.2171668233  -1.5851789018
C   -2.6122340301   2.1499963097  -0.5847369194
C   -4.0776322088  -1.9163954401   0.1977346850
H   -0.7983385177  -3.6535855543   1.1474568203
H   -0.3558519639  -2.1512499281   1.9327640278
H    1.8475850654  -2.1561426329  -2.4938351965
H    3.2239982527  -2.9925124678  -1.7906264632
H    1.9641837436   0.1960181551  -2.4823524203
H    3.9064862914  -1.9417525032   0.6762184218
H    2.7451516895   2.3188090174  -1.5332731086
H    4.6882217525   0.1747534240   1.6328863504
H   -2.3547631086  -0.7118516348   2.5213860556
H   -2.1732434236  -0.6180316434  -2.4552822590
H   -1.4167910541   2.7084896676   1.1118823866
H   -3.6303620116   1.3527111595  -2.3032139362
H   -4.9553431379  -2.0568936969  -0.4136391107
*