! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -0.2764373937  -0.8022280129  -2.6771936089
S   -1.6886958869  -0.8328193825   0.4636849572
O   -2.0819042619  -2.0799286086  -0.1561649465
O   -2.3227095356  -0.3856070137   1.6768923982
O    0.3174019809   1.1341099129   1.3205734612
O    2.1894245674  -4.5617825702  -0.5339987781
O    6.1142610248  -2.1455824803   0.0193411513
N   -2.3330382295   1.6732216587  -0.5963520194
N   -3.0244585303   2.1266450331   0.4381408328
N   -1.3648861464   1.6117191386  -2.6046687217
N   -0.0519703155  -1.0108131258   0.6842433086
N    2.1049417900  -0.2048478775   0.9683491531
N    2.1158882599  -2.4049877303   0.2143976037
N    4.1067827542  -1.1756265259   0.5041462763
C   -1.7607977990   0.4331611511  -0.7256160230
C   -3.4829936554   3.3420857539   0.3337398737
C   -4.2283044522   3.8836929037   1.5116972150
C   -2.0706575653   2.3515989322  -1.7577103457
C   -3.3261366483   4.7358217304   2.4079669509
C   -3.2696976526   4.1517482890  -0.8169124642
C   -2.5673891055   3.6597385488  -1.8699737725
C   -1.1815301996   0.4574984219  -1.9799156369
C   -4.0862095592   5.3229869296   3.5859769321
C    0.7544733329   0.0445868060   1.0198004646
C    2.7959707668  -1.3195137738   0.5424220913
C    2.8223179505  -3.4546126177  -0.1947068495
C    4.7989440171  -2.2278136196   0.0910826529
C    4.2039620030  -3.4287959573  -0.2793032204
C    0.7665939558  -4.5968759183  -0.4644731382
C    6.7468528215  -0.9159204228   0.3640416995
H   -5.0690478237   4.4857144382   1.1574250848
H   -4.6419276320   3.0544696719   2.0883557948
H   -2.8775564549   5.5426397086   1.8212089600
H   -2.4988241332   4.1191942173   2.7684472931
H   -3.6805693575   5.1514415459  -0.8437666689
H   -2.3833112755   4.2274188914  -2.7711110825
H   -3.4254375295   5.9065909357   4.2282192105
H   -4.8892403916   5.9836502768   3.2536835818
H   -4.5352356989   4.5406856146   4.2008879434
H    2.6845450281   0.5877290631   1.2126294762
H    4.7779642751  -4.2805319880  -0.6138791447
H    0.4824272453  -5.6003582925  -0.7701632136
H    0.3105203774  -3.8810937650  -1.1500131848
H    0.4054187523  -4.4225101007   0.5497165133
H    7.8099388163  -1.0795110724   0.2073787416
H    6.5741789774  -0.6510123162   1.4073510314
H    6.4126885417  -0.0975494660  -0.2738723980
H    0.3999118606  -1.8906904462   0.3968725972
*