! 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  -2.8692906184  -1.5995138514   1.1435099815
S   -0.8187530406  -0.4388349565  -1.4063870820
O   -0.3739353624   0.3907942831  -2.4979666509
O   -1.3745234036  -1.7508533596  -1.6608167483
O    0.8390394253   1.4101384194   0.1853991843
O    2.1112582586  -4.7250908019   0.2629850159
O    5.5000719137  -2.7951207755   2.7840956192
N   -2.1720957103   1.8067798183  -0.4736081273
N   -1.6000037302   2.6848232185  -1.2808272350
N   -3.4580101378   0.9785378713   1.1471483372
N    0.4330680597  -0.7520015766  -0.3606892601
N    2.2347222027  -0.1784377390   0.9836421553
N    2.1467597742  -2.4698697804   0.6103484096
N    3.8634999683  -1.4824912996   1.8883206520
C   -1.9439758594   0.4532812296  -0.4355157924
C   -1.9616898500   3.9269804995  -1.1293729629
C   -1.3390791190   4.9228047359  -2.0549722088
C   -3.0973378560   2.0791146099   0.4970489818
C   -2.3045526591   5.3721871439  -3.1534980714
C   -2.9204922561   4.3376181571  -0.1617914973
C   -3.4947717784   3.4164241594   0.6545965752
C   -2.7577955837   0.0020174827   0.5875065348
C   -1.6581177679   6.3688598080  -4.1015110329
C    1.1466036667   0.2400086640   0.2539866071
C    2.7631184198  -1.4381455929   1.1616891151
C    2.6924796166  -3.6673058613   0.7967419413
C    4.3971612475  -2.6823112413   2.0680930753
C    3.8507844187  -3.8444778405   1.5339703880
C    0.9132353105  -4.5486905985  -0.4887239346
C    6.0774809564  -1.6207132471   3.3482074588
H   -1.0111072382   5.7916568541  -1.4777898038
H   -0.4493695735   4.4784496427  -2.5043938443
H   -3.1965836983   5.8178526348  -2.7043802474
H   -2.6448467505   4.4966992534  -3.7124599348
H   -3.1786202495   5.3845065797  -0.0816400075
H   -4.2234128899   3.6735818368   1.4100301452
H   -2.3550684904   6.6801880837  -4.8804364907
H   -1.3306338776   7.2670508274  -3.5744836641
H   -0.7846198364   5.9386323160  -4.5949089225
H    2.7409506778   0.5679778256   1.4419342980
H    4.2959431293  -4.8167900371   1.6865134544
H    1.0749252066  -3.9215550763  -1.3664801699
H    0.1096189381  -4.1351462631   0.1222571431
H    0.6243833688  -5.5427527468  -0.8194781259
H    5.3997425539  -1.1350334879   4.0504609338
H    6.3709852649  -0.9055398186   2.5796317949
H    6.9632944980  -1.9569934432   3.8807495075
H    0.7564347850  -1.7234195463  -0.2440986359
*