! 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
S   -1.1203097506  -0.1238670923   1.3985767727
F   -5.4539351690   1.0631433530   0.9590604825
F   -3.7968770464   0.6501344485   2.2532173603
F   -3.7195750546   2.3242625853   0.8996743725
O   -1.5012485994  -1.0617703350   2.4269662044
O   -1.0225895294   1.2947305093   1.6783169970
O    0.1697457800  -2.8043089594   0.7718384383
O    6.0325446407  -0.7153334166  -1.9339248058
O    3.1343183932   2.5938597730  -0.4553697370
N    0.3535421506  -0.5233193180   0.7837033439
N   -1.7108519370  -1.0497832414  -0.9785441667
N    2.0325275670  -1.8626955106  -0.0780785630
N    4.0295546364  -1.2947335875  -1.0074371709
N    2.5615349222   0.3925028732  -0.2647570401
C   -2.2356885351  -0.3390453926  -0.0107468633
C   -3.5266796000   0.1865174905  -0.0445130467
C   -4.2766775504  -0.0849041581  -1.1815750819
C   -4.1216101284   1.0581494415   1.0266914964
C   -3.7308534810  -0.8448656802  -2.2003247275
C    0.7891575270  -1.8008103674   0.5155133638
C   -2.4363822686  -1.3067498508  -2.0573596099
C    2.9050683692  -0.8690258464  -0.4634929711
C    4.8881699101  -0.3577455801  -1.3830730907
C    3.4330594165   1.3226845931  -0.6422024256
C    4.6472047858   1.0024914233  -1.2241408582
C    6.3140062170  -2.1015923922  -2.1027469299
C    1.8896441496   2.9274095526   0.1543286768
H    0.9691732718   0.2474317789   0.4747444211
H   -5.2843261657   0.2921469155  -1.2842619603
H   -4.3006604714  -1.0690692259  -3.0900958647
H   -1.9622198500  -1.8961829292  -2.8314299907
H    2.3552044982  -2.8043293023  -0.2589729592
H    5.3579656526   1.7556847632  -1.5309468676
H    7.2971215289  -2.1459353870  -2.5638075777
H    6.3412969905  -2.6270987463  -1.1483681926
H    5.5890358637  -2.5841434108  -2.7578436329
H    1.8732304717   4.0119772435   0.2141225019
H    1.8112856151   2.5189481667   1.1622508114
H    1.0441037901   2.5965754082  -0.4493087328
*