! 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   -1.7925844242   1.3846098095  -0.3336865413
F    0.9269674950  -2.8019352469  -1.7842293526
F    1.3293677575  -2.5424969700   0.3109707490
F    0.3896519465  -4.3509553234  -0.3876418078
O   -1.6847176647   1.8417040990  -1.7026572191
O   -2.7730756472   1.9489012421   0.5643436759
O   -5.2360406459  -0.4948999564   0.9357001535
O   -4.7994205957   0.5167607167  -1.0161900490
O   -0.7561868352   0.5994622508   2.2936731754
O    5.9364649773   1.0627941863   1.3013958211
O    3.2141296636   2.3951082286  -2.2156863727
N   -0.8721963763  -1.0629831275  -0.4556618913
N   -0.2733263093   1.5647209165   0.2921966695
N    1.4102626586   0.9555995410   1.7726592554
N    3.6688068323   1.0110381322   1.5385422587
N    2.2911803772   1.6870542277  -0.2508944651
C   -1.9933353941  -0.4054655665  -0.3189962502
C   -3.2300023424  -1.0026314923  -0.1151985737
C   -0.8998040428  -2.3817651435  -0.3826357400
C   -3.2422469987  -2.3858802569  -0.0138961546
C   -2.0595898391  -3.0965894928  -0.1488151491
C   -4.5025048489  -0.2245607183  -0.1176521145
C    0.4465985280  -3.0312429844  -0.5604602184
C    0.0653563896   1.0119102806   1.5068254563
C    2.4984599468   1.2349323756   0.9736146174
C    4.7354600053   1.2695503148   0.7954034166
C    3.3690542654   1.9432727960  -0.9861067879
C    4.6536726669   1.7522027162  -0.5059679367
C   -6.5044073757   0.1614388577   1.0427312976
C    6.0445720384   0.5477965764   2.6258540033
C    1.8957376677   2.5826431658  -2.7237620818
H   -4.1691157660  -2.9160683359   0.1570133576
H   -2.0658434415  -4.1736319898  -0.0701226160
H    1.6362494545   0.5809603068   2.6849782675
H    5.5298148898   1.9602399888  -1.1025575411
H   -6.3860262420   1.2444764647   1.0519603586
H   -7.1676345870  -0.1287174108   0.2284739179
H   -6.9258197394  -0.1642990053   1.9888514243
H    5.6012754365   1.2212844131   3.3594572542
H    7.1103330454   0.4596220961   2.8197174417
H    5.5814149170  -0.4350960553   2.7151548562
H    1.3423310591   1.6435347057  -2.7668576847
H    1.3383120136   3.3181889887  -2.1425240860
H    2.0220827719   2.9600476231  -3.7351069905
H    0.5025170995   1.7475672179  -0.3621165521
*