! 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  -1.8665432103  -1.4449664019   1.6004657197
S   -0.9644432910  -0.5358853986  -1.5951247997
O   -0.7425414495   0.2553630285  -2.7771022490
O   -1.5423987501  -1.8584983760  -1.6957747454
O    0.9438108243   1.3949337689  -0.4807648354
O    1.7958925703  -4.7268379230   0.6095526108
O    5.0459361644  -2.6032426750   3.1538948476
N   -2.3374912482   1.6755907368  -0.5725350129
N   -2.2519610326   2.4456086046  -1.6461749553
N   -2.8582178125   1.0084066591   1.4908716269
N    0.4603861228  -0.7989523041  -0.7809521569
N    2.2712786962  -0.1427023547   0.5120422664
N    2.0113049244  -2.4541542989   0.5342276517
N    3.6619318022  -1.3714511604   1.8233414900
C   -1.8780678095   0.3903596906  -0.4404519044
C   -2.7711504059   3.6365044203  -1.5420257744
C   -2.6457812454   4.5308226097  -2.7340966815
C   -2.9263507465   2.0077419507   0.6198142481
C   -1.4429169005   5.4702504147  -2.6147853791
C   -3.4013756341   4.1025617284  -0.3547288155
C   -3.4867273512   3.2897489751   0.7298477911
C   -2.2258968620   0.0368199209   0.8489558757
C   -1.3350506915   6.4069357355  -3.8066610333
C    1.2072748605   0.2302971873  -0.2740555800
C    2.6566919805  -1.3851142515   0.9691709581
C    2.4119824307  -3.6300585271   1.0083159447
C    4.0512658208  -2.5498693539   2.2880659134
C    3.4557951090  -3.7481800421   1.9101518730
C    0.7095609966  -4.6181289855  -0.3058719782
C    5.6457470566  -1.3856989990   3.5881206044
H   -2.5463577139   3.9199494718  -3.6330244730
H   -3.5613819816   5.1183977492  -2.8396653856
H   -0.5320075982   4.8725224351  -2.5270796798
H   -1.5192674680   6.0544209041  -1.6933226218
H   -3.8164251101   5.1006089056  -0.3324281074
H   -3.9624671058   3.5882311725   1.6531051707
H   -2.2153413069   7.0469427016  -3.8916355873
H   -0.4632200349   7.0563676124  -3.7188165230
H   -1.2385833366   5.8523704567  -4.7420415357
H    2.8073676970   0.6308932789   0.8834358181
H    3.7792372624  -4.7030773092   2.2980059110
H   -0.1195895089  -4.0489735887   0.1167731012
H    0.3753600146  -5.6361194017  -0.4878087814
H    1.0198321842  -4.1758981946  -1.2532522281
H    6.1087558019  -0.8456522326   2.7621926257
H    6.4130607593  -1.6753915446   4.3013095020
H    4.9244455221  -0.7348544034   4.0827948143
H    0.7223183370  -1.7608718386  -0.5228405027
*