! 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 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
I    4.5246914122  -0.7140734224  -1.9562550195
S    0.4524721433   1.3806781163   1.4671999425
O    0.1090966022   1.0918990400   2.8457534598
O    1.2584789967   2.5361274103   1.1459482247
O    0.0227298307  -2.2138610324   3.1759728052
O   -1.4623654265  -1.3063309004   1.7702843841
O   -0.1636810828   1.7843346455  -1.3957272816
O   -6.8299721809   0.5370199098  -1.4232757429
N   -1.0118312660   1.4887585155   0.6920954080
N   -2.3919707288   1.4999194476  -1.1770659614
N   -3.5921735586   1.0401696120   0.7585720232
N   -4.6134011940   1.0347975900  -1.3558262308
N   -5.8672996737   0.5228877028   0.5770329997
C    1.2298481822  -0.0589996375   0.7758401351
C    0.8447612746  -1.3335879043   1.1885396798
C    2.2792872878   0.1332564521  -0.1077012384
C    1.5413089514  -2.4245878336   0.6900288454
C    2.9457234191  -0.9768434134  -0.6056432287
C    2.5819616945  -2.2543138943  -0.2112645196
C   -0.3336432599  -1.5891074930   2.0746858958
C   -1.1123165199   1.6060620453  -0.6665586421
C   -3.5676148185   1.1826457203  -0.5546850306
C   -4.7693388257   0.6961068263   1.2839690930
C   -5.7295161843   0.7105474864  -0.7343723730
C   -1.0193915273  -2.5736279306   4.0888466815
C   -4.8141431061   0.5089121005   2.7571769531
C   -6.7883494541   0.6912557012  -2.8416465654
H    2.5761631734   1.1319004504  -0.3942363473
H   -1.8683340783   1.2435165646   1.2168451552
H    1.2680420761  -3.4275644845   0.9904388732
H    3.0978927437  -3.1253629138  -0.5909011978
H   -2.4454288751   1.5907053883  -2.1839837815
H   -1.7202399391  -3.2724625722   3.6335896012
H   -1.5576408707  -1.6932325165   4.4391959459
H   -5.7704768796   0.1042879260   3.0768423734
H   -4.0109082371  -0.1569958740   3.0751824493
H   -4.6526131349   1.4652084618   3.2581389918
H   -7.7992262044   0.4926463908  -3.1865656987
H   -6.5021865016   1.7034505632  -3.1262729140
H   -6.1036485670  -0.0212142212  -3.3010940330
H   -0.5245083543  -3.0525098656   4.9285059396
*