! 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   -1.7319494361   0.7237592676   1.2541256854
F    1.0119512171  -1.5403468275  -2.3935710191
F    1.2518136456  -2.9824277339  -0.8184719634
F    0.3038611849  -3.5560836058  -2.6650839297
O   -2.8675203542   1.5888353752   1.0270897736
O   -1.3660774135   0.3126752482   2.5930780680
O   -4.2272003722  -0.7566123206   1.9745405119
O   -5.4852574973  -0.7037606255   0.1187757074
O   -1.1918815292   1.7913587779  -1.4446114855
O    5.5854710987   1.8533551817  -1.4152702779
O    3.4988565454   0.9322818442   2.6286143707
N   -0.8391931121  -1.1523376555  -0.3549625391
N   -0.3592489917   1.4030053451   0.6371352673
N    1.0407871794   1.9240141278  -1.1408043952
N    3.3093777148   1.8974472973  -1.2766805403
N    2.2558383631   1.4195455329   0.7764667121
C   -1.9416693408  -0.7341141198   0.2082401279
C   -3.1923897044  -1.2990621901  -0.0156088680
C   -0.9056408140  -2.1632297433  -1.2042002502
C   -3.2537789898  -2.3336730201  -0.9354874689
C   -2.0929147226  -2.7828036811  -1.5451541623
C   -4.4373072992  -0.8701059329   0.6822549229
C    0.4252289912  -2.5681662588  -1.7797834609
C   -0.2421269365   1.7122677004  -0.7000247254
C    2.2511301173   1.7344389430  -0.5072955014
C    4.4875624088   1.7200115048  -0.6958350097
C    3.4436754566   1.2488770743   1.3492910296
C    4.6287817931   1.3907175909   0.6477356896
C   -5.3008504515  -0.2694339212   2.7848706299
C    5.4658347431   2.1443300018  -2.8054201489
C    2.2823555653   0.7765703118   3.3554666893
H   -4.2011257588  -2.8008337637  -1.1679896540
H   -2.1356238422  -3.5917874648  -2.2592170815
H    1.1083475807   2.1618775129  -2.1218880112
H    5.5943663701   1.2484585210   1.1106665212
H   -4.9356533884  -0.2960864945   3.8070125347
H   -5.5575836462   0.7550042188   2.5162118742
H   -6.1817988533  -0.9042408726   2.6968183358
H    4.9148667032   1.3661072123  -3.3338757868
H    6.4836356643   2.1818791209  -3.1847480668
H    4.9830926101   3.1062690060  -2.9778609802
H    1.6962184190   1.6960826447   3.3655217930
H    1.6811765888  -0.0449610706   2.9636806770
H    2.5772336439   0.5377973289   4.3737938725
H    0.5240583319   1.2537272983   1.1502299916
*