! 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    4.8755233494   0.8347915166  -0.6011140378
S   -0.1015167342  -0.6542056817   1.7643623565
O   -0.7519356300  -1.9370954386   1.9434532217
O    0.6551916187  -0.0666087992   2.8462257122
O   -0.5905172462  -3.4841271765  -1.1843023991
O   -1.7548642693  -1.6009131524  -0.8733744791
O   -0.0270951207   2.1923744566   0.9505546928
O   -5.5286364326  -0.8597329026   0.6505959494
N   -1.3328822826   0.3740429577   1.3327307702
N   -2.2058096586   2.3020096890   0.3715037029
N   -4.2647484881   2.7013177319  -0.5167034313
N   -3.8333129406   0.6540066619   0.5531368001
N   -5.9463641187   1.0629838847  -0.3852688574
C    0.9552107369  -0.7470953193   0.3364589641
C    0.6195860610  -1.5469721888  -0.7564243078
C    2.1677226781  -0.0797973127   0.3990759516
C    1.5367713113  -1.6655267960  -1.7906932604
C    3.0540494790  -0.1950043258  -0.6623699994
C    2.7459088176  -0.9873907445  -1.7553779715
C   -0.7132240176  -2.2015627314  -0.9200591420
C   -1.1078604793   1.6521781129   0.9003000010
C   -3.4772688213   1.8582192341   0.1336939673
C   -5.4912864374   2.2528965538  -0.7574535550
C   -5.0794128705   0.3093960226   0.2676018748
C   -1.7905402082  -4.2165436237  -1.4551338368
C   -6.4255344539   3.1338997802  -1.5068975212
C   -4.6619966726  -1.7363456111   1.3720998653
H    2.4195032349   0.5151797834   1.2646981302
H   -2.2628243007  -0.0325968138   1.1684061055
H    1.3073011476  -2.2773241713  -2.6527394869
H    3.4311829181  -1.0888230993  -2.5854157962
H   -2.0113422987   3.2397356426   0.0425160812
H   -2.3020925978  -3.8262364959  -2.3343736064
H   -2.4664311435  -4.1986073869  -0.6006235307
H   -6.7002569215   2.6641847713  -2.4527363072
H   -7.3480583730   3.2745293043  -0.9432162912
H   -5.9800699131   4.1033931265  -1.7126931967
H   -5.2631117399  -2.6086691712   1.6127209545
H   -3.8142495920  -2.0462011451   0.7616356258
H   -4.3089171240  -1.2814769023   2.2976212804
H   -1.4768580357  -5.2387968941  -1.6427803174
*