! 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    2.0097120958  -1.7507424507   1.3866179598
F    1.2218067149   2.7559572212   1.9773068581
O    0.5625821261   1.9716603823  -0.6556883998
O    2.0647264074  -0.7866478825   2.4709888111
O    2.6383941753  -3.0423354395   1.5463441374
O   -0.5065214224   3.5010729459  -2.5384411311
O   -0.4435633678   0.1319877201  -1.4189124752
O    0.5877486367  -3.3477894641  -0.6650048778
O   -2.5655553031   0.8127588379   2.8369169395
O   -5.3338053755  -0.1485577900  -0.7600059868
N    2.7370553464   0.7488591548  -1.6758546706
N    0.3857281532  -1.9335544118   1.1023570048
N   -1.4402662632  -2.4478332125  -0.2298300785
N   -1.9755476647  -0.8086777534   1.3350669255
N   -3.3971663682  -1.3195561784  -0.4759585960
C    1.3563870089   1.1998529152   0.2290326124
C    2.2706921715   0.2643462749  -0.5378856751
C    2.1443860057   2.1769716266   1.0987399878
C    2.6244982973  -1.0196120656  -0.1093217715
C    2.8683326676   3.2751411301   0.3621112324
C    3.4735557581  -1.7907199936  -0.8901559809
C    3.9545930911  -1.2592374402  -2.0712705242
C    3.5506162737   0.0163536664  -2.4216970635
C   -0.2888864281   1.3261828473  -1.4376216252
C   -0.1019564404  -2.6266663484   0.0205731381
C   -1.0926800347   2.2594081593  -2.3186644613
C   -2.3017456727  -1.4792224583   0.2406275108
C    0.5821926550   3.4538178432  -3.4361940278
C   -2.8313824428   0.1238469215   1.7428669585
C   -4.2331584797  -0.3764623776  -0.0678067298
C   -4.0038544564   0.4023918467   1.0607587499
C   -1.3747247535   0.5405058701   3.5684865069
C   -5.5672775538  -0.9019773285  -1.9471724884
H    0.6938851029   0.6364907372   0.8870060974
H    2.8471537380   1.6020535690   1.7036263865
H    3.3716537956   3.9221954298   1.0807337668
H    3.6332501396   2.8608175293  -0.2923130787
H    2.1969291184   3.8845590501  -0.2409829034
H    3.7554776783  -2.7897069758  -0.5905806458
H    4.6177528587  -1.8257988845  -2.7085967658
H   -0.2775035670  -1.3352988854   1.6165800622
H    3.8949390658   0.4686919838  -3.3437086016
H   -2.0496015420   2.4262448823  -1.8122893802
H   -1.3183973050   1.7226179819  -3.2489541905
H    1.4101151498   2.8388806166  -3.0678034674
H    0.2794505166   3.0701886357  -4.4175217096
H    0.9462785488   4.4724655857  -3.5655637483
H   -4.6936086644   1.1667027893   1.3876509324
H   -0.4845314646   0.8511669245   3.0196030507
H   -1.4426708718   1.1393406810   4.4729370895
H   -1.2931567657  -0.5104318846   3.8461766137
H   -5.6695476176  -1.9667128105  -1.7373178943
H   -6.5028153312  -0.5257486447  -2.3527966494
H   -4.7738194197  -0.7554555773  -2.6803384608
H   -1.7694693118  -2.9366342601  -1.0527292499
*