! 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   -1.7393412023   1.1660901716  -0.7307684310
F    0.7986842822  -3.3546686811  -1.5898163784
F    1.3646984638  -2.6414996878   0.3575773539
F    0.3480066557  -4.5305101291   0.1574573192
O   -1.5234784740   1.3658128286  -2.1476362269
O   -2.7837615993   1.8785430274  -0.0302567257
O   -5.0571655667  -0.2482960338   1.0168976153
O   -4.8839782994   0.1312138445  -1.1864925878
O   -0.8910818682   0.8201047787   2.0485345409
O    5.8305949821   1.6195198875   1.5545983754
O    3.3626076446   2.2759432759  -2.3229048807
N   -0.8582155453  -1.2834446674  -0.4721487938
N   -0.2705986321   1.4689008151  -0.0368752617
N    1.2961762980   1.2248257712   1.6594625339
N    3.5588997851   1.4245496259   1.6083987591
N    2.3114759128   1.7493662026  -0.3652163269
C   -1.9643127049  -0.5882148217  -0.4082764917
C   -3.2050666413  -1.1150893035  -0.0808360146
C   -0.9104794794  -2.5733468190  -0.1944605065
C   -3.2427300274  -2.4671549154   0.2273129990
C   -2.0788575630  -3.2168078645   0.1725699076
C   -4.4691447689  -0.3217960259  -0.1541522357
C    0.4106612700  -3.2851828653  -0.3138007342
C   -0.0188750858   1.1517656482   1.2768528576
C    2.4339726227   1.4812210180   0.9232154520
C    4.6704382043   1.6670451771   0.9279106179
C    3.4330476356   1.9969570938  -1.0355887295
C    4.6772072011   1.9724281390  -0.4285508733
C   -6.2913710410   0.4765511126   1.0867319440
C    5.8500175962   1.2857521920   2.9400003717
C    2.0860674264   2.3038484944  -2.9568157717
H   -4.1747818172  -2.9411578909   0.5034866870
H   -2.1030379837  -4.2694936598   0.4128271624
H    1.4588392754   1.0137861708   2.6356403621
H    5.5888019540   2.1730022693  -0.9722055031
H   -6.1566109624   1.5101272332   0.7695987676
H   -7.0619721442   0.0031221125   0.4794895266
H   -6.5872306036   0.4548757558   2.1312009477
H    5.4498997158   0.2875710588   3.1193891434
H    5.2945850632   2.0078023225   3.5385828705
H    6.8965744277   1.3087514484   3.2322682751
H    2.2781154004   2.5748526875  -3.9915898335
H    1.6038451137   1.3255944467  -2.9349510865
H    1.4302532446   3.0540664101  -2.5137194627
H    0.5461405968   1.6147792868  -0.6495433125
*