! 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  -5.0582442913  -0.2576536826   1.1559682370
S   -2.0128153447  -1.5832953108  -0.2165386186
O   -1.7029415427  -1.7841060017  -1.6168832168
O   -2.9456269724  -2.4488614467   0.4603565714
O   -1.2542191034  -1.1348440657   2.6198612848
O    3.1142454017  -1.3049039661  -1.8658997940
O    5.4261538061  -0.1549836187   1.9924676282
N   -1.8142900784   1.1314050359  -0.3423685765
N   -0.5867461860   1.0949771014  -0.8387638565
N   -3.7261254028   1.9142387344   0.4712334770
N   -0.5288284159  -1.6209822949   0.5201660101
N    0.9665697378  -1.0637641702   2.2037664283
N    2.0345760522  -1.2290843883   0.1450983403
N    3.1960582610  -0.6227345608   2.1039980104
C   -2.5584354692   0.0428222307   0.0295922699
C   -0.0396179908   2.2513456549  -1.0913058232
C    1.3411407373   2.2251538069  -1.6641006701
C   -2.5545540414   2.2442012132  -0.0564888728
C    1.3354088511   2.2276811142  -3.1939771322
C   -0.7158197291   3.4829038578  -0.8668689181
C   -1.9723246445   3.4885582559  -0.3475137725
C   -3.7266823996   0.5860297267   0.5311891302
C    2.7399645941   2.1060995967  -3.7618514216
C   -0.3442875767  -1.2680011725   1.8341969900
C    2.1109584266  -0.9741401449   1.4402354232
C    3.1525741704  -1.0973192507  -0.5622735618
C    4.3067561027  -0.5074397441   1.3899285403
C    4.3550112496  -0.7328488936   0.0178150482
C    1.8719662309  -1.6515478921  -2.4750985250
C    5.3997754299   0.1185780660   3.3909216310
H    1.9022295849   3.0865860528  -1.2947320065
H    1.8544422507   1.3337449552  -1.3008140867
H    0.8636321154   3.1442807457  -3.5580370034
H    0.7188531056   1.3993970435  -3.5534770434
H   -0.2128606425   4.4100318155  -1.1036388439
H   -2.5192011455   4.3991047782  -0.1485572018
H    3.3773456167   2.9305783280  -3.4369430076
H    3.2166783832   1.1766957696  -3.4436434552
H    2.7250794041   2.1113639700  -4.8521711679
H    1.0900110030  -0.8389039838   3.1825408152
H    5.2636772457  -0.6222524963  -0.5558325644
H    1.5182858369  -2.6259360222  -2.1351635200
H    2.0709811083  -1.7031569923  -3.5421568456
H    1.1025747583  -0.8998546594  -2.2933867929
H    6.4153865028   0.4041155567   3.6521157148
H    5.1139977753  -0.7599816219   3.9694659427
H    4.7239114189   0.9403118096   3.6282296522
H    0.3019673545  -1.5838622815  -0.0900456673
*