! 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  -1.6400980648  -0.0014319900  -3.7272431893
Cl   3.6129444209   2.0278432340   2.9228652202
Cl  -2.7957949923   4.6749079971  -1.3419045412
S    0.4978823538  -3.0433682846  -0.5547403539
N   -1.7241987507  -2.3826244899   1.3741410444
N   -0.1604129087  -0.5995510524  -1.2375442592
N   -2.0298355099  -3.6556581604   1.6294893502
N   -1.1222816401  -2.6892095547   3.4326838398
C   -1.8797822755  -1.8186645492   0.0589330521
C    2.0940232099  -2.2835368040  -0.9831435024
C   -0.5463269228  -1.6366035821  -0.6345527277
C    2.4951370354  -1.2153711847  -0.0089355815
C    2.6113854033  -1.4952033602   1.3497957376
C    2.7375352901   0.0821146627  -0.4446467553
C   -0.8459105235   0.6052033873  -1.2278945629
C    2.9566594356  -0.5059762290   2.2563723674
C    3.0884805712   1.0844412130   0.4480682332
C   -1.1748554230  -1.8207004143   2.4544555812
C   -1.5341313926   1.0447392233  -2.3587907592
C   -0.7746534117   1.4626686584  -0.1312000322
C    3.1903475786   0.7807862087   1.7951525192
C   -2.1368207098   2.2900050712  -2.4031682587
C   -1.3736475128   2.7101097649  -0.1544429000
C   -2.0502086124   3.1145622996  -1.2933883678
C   -1.6571089458  -3.7933792136   2.8754409648
H   -2.4107252425  -0.8693520316   0.1243025716
H   -2.5029706651  -2.4994909665  -0.5217456133
H    2.0545794403  -1.9038023420  -2.0028048693
H    2.7953742625  -3.1204960473  -0.9706748120
H    2.4199002911  -2.4960507615   1.7170236897
H    2.6443954109   0.3248582117  -1.4951531911
H    3.0398953917  -0.7393879674   3.3091825053
H    3.2679461892   2.0898276301   0.0919006276
H   -0.8425852359  -0.7949722402   2.4843495414
H   -0.2202362074   1.1538558423   0.7458375474
H   -2.6673644017   2.6069335710  -3.2905736568
H   -1.3043293194   3.3565058769   0.7094035478
H   -1.7779470116  -4.7247625493   3.4057969549
*