! 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    0.9132543357   0.5949625096   1.2948542154
F    5.3300653054  -3.0775547242   0.1271675153
F    3.6211020082  -4.0850918700  -0.7074019658
F    3.5521343105  -3.3325467819   1.3075432872
O    1.2646174177  -0.7645838225   1.6444263474
O    0.6924542903   1.5683301435   2.3478324088
O    0.1226769559  -0.8118245950  -1.1868258926
O   -6.5984443291   0.0148834356  -1.1075707473
N   -0.5406980036   0.5920160651   0.4679824884
N   -2.0669046358  -0.2979124667  -1.0482948535
N   -3.1577218849   1.0181067611   0.5306125458
N   -4.3328606719  -0.1637795548  -1.1269055248
N   -5.4964425273   1.1355770217   0.4599776504
C    3.3138069668   0.7317574977  -0.1554969053
C    3.8793720112  -0.5509583700   0.3989637773
C    2.0587840219   1.2814552589   0.1236491113
C    3.4554583016  -1.7499463371  -0.4510263638
C    4.1159622370   1.4414461564  -1.0512602416
C    1.6503139398   2.4948273064  -0.4272842107
C    3.9878214970  -3.0542048388   0.0695589516
C    3.7120076051   2.6330528195  -1.6244830874
C    2.4716077325   3.1685054928  -1.3091647350
C   -0.7589811750  -0.2125296404  -0.6136590494
C   -3.2177264439   0.2136324473  -0.5171887106
C   -4.3331052883   1.4555644908   0.9889753665
C   -5.4341700900   0.3260432081  -0.5950206594
C   -4.3064138231   2.3769805897   2.1543903941
C   -6.6462157140  -0.8650887382  -2.2303146832
H    4.9659441424  -0.4575192598   0.3786755612
H    3.6030880091  -0.6925360384   1.4404156210
H    2.3696868308  -1.8219148195  -0.5012600409
H    3.8140500205  -1.6255666213  -1.4753083323
H    5.0936655780   1.0432963657  -1.2931108118
H    0.6845192853   2.9173251765  -0.1822716084
H    4.3704108652   3.1485375896  -2.3109476243
H    2.1473831427   4.1057939896  -1.7395686373
H   -1.3473012166   1.0678865636   0.8967820070
H   -2.1946357395  -0.8934146269  -1.8568915877
H   -3.9841580060   3.3685414935   1.8298097420
H   -5.2910102836   2.4692497886   2.6047010879
H   -3.5923233983   2.0363618010   2.9026577256
H   -7.7004898315  -0.9823186881  -2.4643185709
H   -6.2187812513  -1.8389427671  -1.9933746283
H   -6.1299403143  -0.4430654880  -3.0919805512
*