! 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   -0.2845656822   1.5427427294   1.1562297208
S    5.7066767286   0.4831077821   0.5296970281
O   -1.4617000716   2.3895126138   1.1047815392
O    0.6214794203   1.6320332782   2.2789394332
O   -1.9475373321   3.2424539508  -2.0588135634
O    6.6718625327   1.0066762483   1.4832921429
O    6.1595355887  -0.3272494259  -0.5918892741
O   -2.1565342005   1.0763746806  -1.5394061855
O    1.1174815731  -1.0576272443   1.0466759708
O   -3.9668038556  -5.4232287355   0.0162065288
O   -5.1675142370  -0.9907100434   0.6809767076
N    4.8810297846   1.7711066583  -0.0563672780
N   -0.8921919946   0.0001652585   1.0521773447
N   -0.7458850893  -2.2984031933   0.7722612010
N   -2.3534693624  -3.8560370365   0.3984947088
N   -2.9647601142  -1.6005517334   0.7220876385
C    0.6457281417   1.7743114407  -0.3371901797
C    2.7982872242   1.9447335642  -1.3897633306
C    4.3039091043   1.8425307103  -1.3749442597
C    2.0285211247   1.7201344296  -0.2583245301
C   -0.0034250944   2.0835757000  -1.5289427526
C    2.1554443604   2.2630723188  -2.5804747472
C    0.7753190628   2.3428739138  -2.6493475814
C   -1.4890868014   2.0675452568  -1.6834940029
C    4.5168064866  -0.4777244777   1.4276814455
C   -0.0911313449  -1.1062031721   0.9691501490
C   -2.0861931946  -2.5835384564   0.6259967114
C   -3.3534980115   3.3522843708  -2.2995849396
C   -3.6328081508  -4.1679534616   0.2527919868
C   -4.2455598086  -1.9293729063   0.5817674083
C   -4.6549739988  -3.2298808550   0.3375256290
C   -2.9356024962  -6.4010988459  -0.0862981089
C   -4.7670688855   0.3522273911   0.9409000756
H    4.7296113039   2.6957489471  -1.9067544549
H    4.6013588448   0.9620930777  -1.9468165860
H    2.5072747419   1.5134511429   0.6876003249
H    2.7381255253   2.4571228087  -3.4728271524
H    0.3036753630   2.5957568496  -3.5897208362
H    5.0170215931   2.6335277562   0.4536082750
H   -1.9022763874  -0.1232291383   0.8988336156
H    3.7415605904  -0.8300996292   0.7516547730
H    4.0818638534   0.1252541867   2.2219272794
H    5.0319646381  -1.3337515430   1.8631856518
H   -3.6784859932   2.6717919766  -3.0859979289
H   -3.5206828095   4.3774308921  -2.6167247247
H   -3.9239364782   3.1600949752  -1.3909682004
H   -5.6956706833  -3.4950439668   0.2211447603
H   -2.3704282758  -6.4917729239   0.8414987112
H   -2.2492911826  -6.1805953968  -0.9041565876
H   -3.4423046344  -7.3410518569  -0.2892048024
H   -4.1658475097   0.7545653359   0.1254792750
H   -5.6888868475   0.9234453431   1.0155893949
H   -4.2224246262   0.4382453778   1.8818358308
H   -0.1327200342  -3.0996801561   0.7005613007
*