! 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    0.6132174129  -0.2384785489   1.0143626886
F    4.7590597679  -4.0054425332  -0.1491728571
F    4.5921574274  -3.1608663735  -2.1215493436
F    2.8317717201  -3.8372228041  -1.0911033827
O    0.8277104500  -1.6084580121   0.6022940453
O    0.3897885530   0.0468923102   2.4204366947
O   -0.1592117917   0.0202160771  -1.8610684712
O   -4.4491315539   1.2480926809   2.5636157730
N   -0.7734316761   0.3587758000   0.2974615948
N   -2.2923073096   0.6273012137  -1.4418528734
N   -4.5272374665   1.0718996055  -1.3860441057
N   -3.3125310603   0.9451746581   0.6197247108
N   -5.6201842403   1.3733938329   0.6750522076
C    2.8619860093   0.4510830622  -0.5276352408
C    3.0035249007  -0.9003090929  -1.1772032340
C    1.8964227171   0.8293697998   0.4117569451
C    3.8373914929  -1.8421302941  -0.3058092320
C    3.8092604706   1.4188441407  -0.8656775547
C    1.8744359619   2.1074064661   0.9693242070
C    4.0021008989  -3.2057138295  -0.9156204203
C    3.7985319583   2.6894547546  -0.3197646676
C    2.8230487128   3.0407513634   0.6015455371
C   -1.0066759696   0.3064169061  -1.0458882174
C   -3.4112724795   0.8898778020  -0.7018778022
C   -5.6088584765   1.3088457067  -0.6486307261
C   -4.4461254780   1.1856696706   1.2557866221
C   -6.8985434964   1.4817990663  -1.3672157639
C   -3.2223583347   1.0537052981   3.2692067741
H    2.0356494368  -1.3342980372  -1.4066199783
H    3.5110643473  -0.7467040667  -2.1302887338
H    4.8329945263  -1.4229074459  -0.1434994822
H    3.3813731354  -1.9683617241   0.6767897376
H    4.5737134330   1.1603682511  -1.5878548535
H    1.1166502259   2.3846867308   1.6896433450
H    4.5518035117   3.4068771669  -0.6167883590
H    2.8006961129   4.0311677581   1.0344922344
H   -1.5615185706   0.5964200088   0.9143763664
H   -2.4359236357   0.6065918192  -2.4439512673
H   -6.7586452727   2.0369716850  -2.2929952047
H   -7.2965643905   0.5005386703  -1.6359728882
H   -7.6342647414   1.9837649994  -0.7440365649
H   -3.4724203022   1.1478394480   4.3220293468
H   -2.4873689523   1.8157296331   3.0095279721
H   -2.8109722424   0.0601385849   3.0907657128
*