! 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
Br   4.5842658208   1.1439009851  -0.1520505370
S    0.2530744462  -2.3390741014   0.3489228639
S   -4.0307480174   0.0603311809  -1.7533948802
F   -1.3647005048   1.9739846527   3.2300609994
O   -0.5189638331  -2.6089699850   1.5345029343
O    0.9291317908  -3.3916279457  -0.3617140603
O   -3.8662473081   1.2472208374  -2.5493604128
O   -4.7521522342  -1.0834936133  -2.2379591318
N    1.3821669113  -1.1545336582   0.7378361511
N   -2.3676941113  -0.4772492374  -1.5723460621
N   -2.0260038672  -1.2160396981  -0.5224415967
N   -4.4826420833   0.4095895469  -0.2602631973
N   -0.2773271804  -0.9229589080  -1.9063774073
C    0.9806893656   0.0340341305   1.3601701974
C    2.6282652566  -0.9511051114   0.1025030650
C    1.9871337654   0.9811414172   1.1402840186
C    2.9962603153   0.3257016376   0.3655555626
C   -0.7710303109  -1.4508463964  -0.7777863765
C   -0.1730909260   0.3408603648   2.0720531132
C    3.3718543318  -1.9970894934  -0.6395430109
C    1.8580024244   2.2696106663   1.6487140423
C   -0.2624117144   1.6328477861   2.5443371760
C    0.7172895139   2.5994573150   2.3530522640
C   -1.3170664333  -0.3045682439  -2.3983568718
C   -3.8341512752   1.5174738565   0.4331308244
C   -5.0606775695  -0.6183005887   0.6032413559
H   -0.9592408553  -0.3685214297   2.2836201456
H    4.3723905497  -1.6340396065  -0.8623200502
H    3.4776366238  -2.9121879186  -0.0596943178
H    2.8996751991  -2.2467471820  -1.5892592265
H    2.6306569958   3.0106052677   1.4924828073
H    0.5810545921   3.5943949185   2.7550412789
H   -1.3581821171   0.2635178355  -3.3135493214
H   -3.0387064938   1.1546911757   1.0851567209
H   -4.5811474756   2.0248801595   1.0402904984
H   -3.4198570390   2.2427874499  -0.2611937599
H   -4.2942419801  -1.1247826792   1.1893099586
H   -5.6195836372  -1.3495984599   0.0287249470
H   -5.7557646176  -0.1219800152   1.2773045697
*