! 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    4.6332093022  -0.7487848818  -1.9361517171
S    0.3882814231   1.3451223643   1.2499004470
O    0.0853068050   1.2638546583   2.6658475025
O    1.0549632954   2.5122329603   0.7170359268
O   -1.0481746947  -1.3659287801   2.0682641312
O    0.4341719085  -1.9689653193   3.6316635652
O   -0.3001036387   1.1247709563  -1.6223284026
O   -7.0419923371   0.4243184835  -1.3117786986
N   -1.0860110060   1.1647781160   0.5073710820
N   -2.5240580385   0.9180432028  -1.2988448720
N   -3.6995814152   0.9338700412   0.7101297477
N   -4.7825624493   0.6689961316  -1.3586176476
N   -6.0285663795   0.6979908389   0.6432460998
C    1.3420266432  -0.0860592531   0.7977931370
C    1.2029290685  -1.2884237694   1.4905903454
C    2.3224227339   0.0830366227  -0.1675449324
C    2.0824441943  -2.3211572108   1.2004938082
C    3.1648367929  -0.9788713717  -0.4616545909
C    3.0539208476  -2.1788225499   0.2219717402
C    0.1680856793  -1.5562347828   2.5343399285
C   -1.2279560264   1.0810887635  -0.8476408480
C   -3.7027726144   0.8387764578  -0.6124636567
C   -4.8945524865   0.8626347929   1.2966719318
C   -5.9104924945   0.6013846812  -0.6768001566
C   -2.1400852947  -1.5688377303   2.9679478116
C   -4.9489241661   0.9600200811   2.7792124597
C   -7.0264484687   0.3005665358  -2.7339087003
H    2.4341726282   1.0303953781  -0.6742157745
H   -1.9332529378   1.0928213424   1.0914131996
H    2.0061101703  -3.2600944936   1.7324592143
H    3.7152562575  -3.0074012590   0.0102619908
H   -2.6049087974   0.8454327588  -2.3054989856
H   -2.1151843608  -0.8486650493   3.7856490274
H   -2.1390801460  -2.5797137346   3.3743885590
H   -3.9836359020   1.2313305208   3.1986767680
H   -5.6900035422   1.6993639790   3.0823656929
H   -5.2626977699   0.0053935579   3.2049196509
H   -6.6413389383   1.2021629492  -3.2093506653
H   -6.4374177821  -0.5583027140  -3.0542241840
H   -8.0629696889   0.1549273672  -3.0249578620
H   -3.0391224611  -1.4275169864   2.3765587970
*