! 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  -0.4798369503  -0.5914368528   1.4034291561
Cl  -4.2283463373  -2.9474825458   0.7038283830
Cl   3.5442348535  -3.5802450846  -0.5007679650
S   -1.3633231714   3.2859126575  -0.3659255173
N    2.2060101065   2.1510040287   0.9125231239
N    0.1174648628   1.2017687807  -0.9298447699
N    2.6953587167   1.1722703172   1.6767665100
N    4.2577202503   1.9166959880   0.2572380393
C    0.8425528430   2.5897117161   1.0234698363
C   -2.4264714332   2.3433299917  -1.5025379270
C   -0.0174903479   2.1850168781  -0.1557830445
C   -2.8829850337   1.0267169294  -0.9494009766
C   -2.5397830627  -0.1599580789  -1.5867668675
C   -3.6583448750   0.9646692823   0.2038919003
C    0.9787965873   0.1307089382  -0.7600227264
C   -2.9546095056  -1.3858038769  -1.0908554651
C   -4.0791239660  -0.2516746498   0.7162320823
C    3.1489517065   2.5854041368   0.0690125352
C    0.7756433134  -0.8232387491   0.2419737169
C    1.9925689061  -0.1077796402  -1.6865572061
C   -3.7181682833  -1.4197872364   0.0630316328
C    1.5541960492  -1.9648598417   0.3246987526
C    2.7937216535  -1.2317772546  -1.6065811440
C    2.5643362580  -2.1570430205  -0.6009442454
C    3.9257874658   1.0637760517   1.2494934413
H    0.8242273376   3.6755477778   1.1341898565
H    0.4221699092   2.1721436259   1.9385271021
H   -1.9067920875   2.2207479953  -2.4515908277
H   -3.2705687881   3.0137080779  -1.6773913382
H   -1.9317655062  -0.1331521674  -2.4815488997
H   -3.9362853219   1.8754978252   0.7206599072
H   -2.6724530450  -2.3003691853  -1.5947927585
H   -4.6809773307  -0.2863877228   1.6143580025
H    2.9828564964   3.3753885909  -0.6473179300
H    2.1522219504   0.6071323555  -2.4830610508
H    1.3744968900  -2.6884844432   1.1079124955
H    3.5808571115  -1.3868025939  -2.3317415122
H    4.6144355308   0.3488582907   1.6715452650
*