! 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    1.9363015539  -1.6870539382   1.3269173732
F    3.7300192295   1.5338849962   1.5795361797
O    1.1191408556   2.1895574657  -0.7121433797
O    1.9979361199  -0.7419585959   2.4256427324
O    2.4080988629  -3.0395743805   1.5211661430
O   -1.5319008488   2.1092984544  -3.0870054874
O   -0.1468143023   0.4692569726  -1.3675976345
O    0.5402533151  -3.1032798544  -0.8618383282
O   -2.6611609803   0.9736913440   2.6946395311
O   -5.5998014030  -0.2560542594  -0.6787727524
N    3.2146747852   0.7303667067  -1.6237980145
N    0.3300491315  -1.6989800583   0.9100181241
N   -1.4784373950  -2.1746638113  -0.4618826558
N   -2.0388089688  -0.5850262631   1.1429870960
N   -3.5377404072  -1.2242396437  -0.5624454732
C    1.8219332507   1.3591642116   0.2019719816
C    2.6093416954   0.2954029946  -0.5314756286
C    2.7680159052   2.3108933045   0.9435133456
C    2.7452947155  -1.0297962455  -0.1114773601
C    2.0630181704   3.1667204981   1.9626986917
C    3.5251464861  -1.9027487921  -0.8565639955
C    4.1526885575  -1.4275909840  -1.9922357883
C    3.9602371261  -0.1016793535  -2.3361156568
C    0.1622514156   1.6261964158  -1.4469796418
C   -0.1475884991  -2.3731362385  -0.1835249830
C   -0.4421724706   2.6325326060  -2.4008620427
C   -2.3821359801  -1.2856183439   0.0732923715
C   -2.7287723398   2.1321748433  -2.3426049122
C   -2.9464340197   0.2596364237   1.6210285882
C   -4.4291940045  -0.3718933815  -0.0796612178
C   -4.1911466710   0.4223883853   1.0364242081
C   -1.3920403439   0.8169227295   3.3179057693
C   -5.8680868071  -1.0584565643  -1.8254244928
H    1.1106769633   0.9261245437   0.9048093846
H    3.2859193243   2.9278267434   0.2049959428
H    1.2774921847   3.7580293992   1.4933706118
H    1.6110611305   2.5566831036   2.7460870916
H    2.7608007417   3.8611427449   2.4303245438
H    3.6460280781  -2.9350561247  -0.5616847112
H    4.7706398187  -2.0735543968  -2.5987844601
H   -0.3196912998  -1.0684070333   1.4004934321
H    4.4276339332   0.3103223327  -3.2223202233
H    0.3286971036   2.8987387092  -3.1310490207
H   -0.6843229591   3.5525873321  -1.8528697478
H   -3.0544935869   3.1558896811  -2.1307093099
H   -3.4979567548   1.6466029146  -2.9407179156
H   -2.6462522142   1.6014574189  -1.3904487436
H   -4.9261269529   1.1118883548   1.4252912489
H   -1.2138528192  -0.2111889362   3.6343306510
H   -0.5823386713   1.1510340080   2.6671644203
H   -1.4132160653   1.4566259606   4.1961529892
H   -5.8516383797  -2.1218905614  -1.5866364376
H   -6.8670060253  -0.7798328904  -2.1502761892
H   -5.1615811351  -0.8630514137  -2.6323973395
H   -1.8090159971  -2.6736114270  -1.2772200479
*