! 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   2.1018099892  -0.6462186404   2.8398985528
Cl  -4.8092893294  -1.2735184346  -3.1282377456
Cl   2.8710145624  -5.0154520332  -0.1938405554
S   -0.5955989111   2.5955324830   0.7866207504
N    2.1958532010   2.8135254827   0.0206068766
N   -0.0012804922   0.0392461240   0.8266240973
N    1.9308487798   3.8035587285  -0.8355661165
N    3.1064892456   4.5660521584   0.9108851183
C    1.7164669603   1.4758672115  -0.1971964734
C   -2.1475346372   1.8021133705   1.2992957869
C    0.4061131213   1.1883510583   0.5042212265
C   -2.8126817150   1.0368753892   0.1939497435
C   -3.0648364689  -0.3236349458   0.3279002393
C   -3.1961741534   1.6730363685  -0.9832504013
C    0.7265466745  -1.1149616073   0.5656882491
C   -3.6841243075  -1.0409622477  -0.6850767649
C   -3.8106332131   0.9717473630  -2.0080563182
C    2.8943928609   3.2836755516   1.0597966722
C    1.7030406224  -1.5855124063   1.4440553214
C    0.4298175455  -1.8881209495  -0.5552007767
C   -4.0474100885  -0.3853141979  -1.8493318690
C    2.3656436829  -2.7817300788   1.2219124304
C    1.0835941710  -3.0825527436  -0.7981091554
C    2.0485323487  -3.5209362650   0.0951957274
C    2.4964527684   4.8328529245  -0.2622470346
H    2.4820884075   0.7704767416   0.1239829436
H    1.5790261420   1.3339192493  -1.2700363664
H   -2.7693712881   2.6364825393   1.6306107542
H   -1.9577614703   1.1731914276   2.1680254873
H   -2.7717192954  -0.8399732799   1.2323889914
H   -3.0093767327   2.7320192365  -1.1153680875
H   -3.8714630769  -2.0994298615  -0.5643763304
H   -4.1006779740   1.4803163049  -2.9175308398
H    3.2251010286   2.6626569306   1.8782844319
H   -0.3339786794  -1.5440024361  -1.2404030441
H    3.1199920468  -3.1236850587   1.9170132577
H    0.8372738154  -3.6629870542  -1.6764746512
H    2.4741026115   5.8149638747  -0.7080624437
*