! 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    1.0903289400   2.3041072426  -0.9095691685
F    1.7529769561  -3.4158240413  -1.6684483677
F    0.0156789022  -2.1546089733  -1.5437577234
F    0.4896464154  -3.4918789441   0.0741046863
O    0.8528167691   3.6789990852  -0.5264950780
O    0.9747779614   1.9386198020  -2.3091626425
O    0.4746772796   2.0169205897   1.9522880358
O   -5.1483051311  -1.7576288521   1.8164670807
N   -0.0181936298   1.3073598351  -0.1467917304
N   -1.2874964506   0.6341235022   1.6872076851
N   -2.2554053567  -0.1104483654  -0.2930996050
N   -3.2132713568  -0.5654793804   1.8049523697
N   -4.2569773137  -1.3218498451  -0.1695112191
C    3.1777909888   0.5120292492  -0.4688374069
C    2.4692572466  -0.6121900195  -1.1783509771
C    2.6568935805   1.7926703512  -0.2495322984
C    1.8551832675  -1.5865337212  -0.1699242977
C    4.4398431683   0.2497533668   0.0588914667
C    3.3608954443   2.7594220816   0.4606163527
C    1.0325738424  -2.6603056752  -0.8262546339
C    5.1523516912   1.2041161985   0.7659799801
C    4.6126389622   2.4643869518   0.9689416433
C   -0.2291576066   1.3795155916   1.2039514915
C   -2.2807911899  -0.0346712834   1.0262793757
C   -3.2789449936  -0.7634366304  -0.8520858383
C   -4.1702307772  -1.1943671794   1.1532004070
C   -3.2961792999  -0.8511554290  -2.3350017561
C   -5.1586335797  -1.6684303149   3.2411066716
H    1.7151116054  -0.2426984559  -1.8672575997
H    3.2034535911  -1.1381884111  -1.7907817329
H    2.6370327001  -2.0692094163   0.4197984570
H    1.2148401802  -1.0593699755   0.5380357163
H    4.8759287833  -0.7296380371  -0.0969032467
H    2.9401497785   3.7414556819   0.6205666138
H    6.1317765439   0.9618148890   1.1567314276
H    5.1591254319   3.2176434151   1.5195913557
H   -0.7114472353   0.8055912502  -0.7212579190
H   -1.3879880855   0.6660592400   2.6942564075
H   -3.2337641978   0.1453115996  -2.7734315695
H   -2.4287028219  -1.4090416477  -2.6896117006
H   -4.1983692833  -1.3420060938  -2.6891236104
H   -5.1958484573  -0.6324374838   3.5766819109
H   -4.2898950801  -2.1600558342   3.6781642259
H   -6.0611583969  -2.1826630237   3.5593663731
*