! 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   0.6972728167   0.1744461851  -2.5240206933
S   -1.5262299644  -0.8739393070  -0.1071498203
O   -1.6130485285  -1.8635726401  -1.1599749299
O   -2.5066366808  -0.8384815485   0.9471121262
O   -0.0318400845   0.7246449704   1.8585268691
O    2.8173799389  -4.0218101552  -1.0875062315
O    6.1838036497  -1.9578333846   1.3526879079
N   -2.1360501949   1.8204082561  -0.5360390431
N   -3.1261174642   1.9121606016   0.3395811693
N   -0.6628366718   2.4088786964  -2.1024022703
N   -0.0035898255  -1.1005959413   0.5125447120
N    1.9052341190  -0.4217607282   1.6411877562
N    2.3355757034  -2.2433611161   0.2613727395
N    4.0398679438  -1.1928727882   1.5052594391
C   -1.3984556286   0.7018730527  -0.8299590183
C   -3.6895456581   3.0819517997   0.4482773466
C   -4.8265354937   3.1983886812   1.4121275328
C   -1.6591332677   2.8278309359  -1.3315556364
C   -6.1736485401   3.3860627460   0.7094625612
C   -3.2841084823   4.2080387276  -0.3221152074
C   -2.2686010233   4.0874800752  -1.2148736397
C   -0.5103154123   1.1282327464  -1.7979782324
C   -6.5443622027   2.2287739049  -0.2035715347
C    0.5739455146  -0.2068282135   1.3756505675
C    2.7908655449  -1.3329860278   1.1051338473
C    3.2233227576  -3.0986271608  -0.2366677123
C    4.9152068185  -2.0515450254   1.0018031716
C    4.5640675765  -3.0545676866   0.1050627892
C    1.4436663864  -4.0604436350  -1.4645373819
C    6.5758653397  -0.9182604129   2.2453225089
H   -4.8548903866   2.3026153020   2.0343103148
H   -4.6419425184   4.0479145062   2.0743999564
H   -6.1718112198   4.3216292093   0.1430022436
H   -6.9365523878   3.5043936328   1.4817210896
H   -3.7888727461   5.1541019026  -0.1839166831
H   -1.9189154399   4.9099728616  -1.8220718297
H   -6.5298805673   1.2781860736   0.3329459411
H   -7.5471387605   2.3618840911  -0.6110942413
H   -5.8625753376   2.1369258327  -1.0508254207
H    2.3151864110   0.2467922047   2.2804688538
H    5.2871343132  -3.7459423332  -0.3024156868
H    1.1395275471  -3.1466823956  -1.9769560451
H    0.7929654619  -4.2406846957  -0.6081349862
H    1.3517142002  -4.8939101439  -2.1556793732
H    6.3668099901   0.0683636798   1.8316559489
H    7.6490841928  -1.0321297036   2.3737018858
H    6.0864089572  -1.0120642150   3.2147388113
H    0.5978168324  -1.8321326593   0.1062216632
*