! 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   -1.6824075972  -1.7283195911   0.0079395900
S   -3.6353623570   2.0597844664   0.3740301771
O   -1.4011582181  -2.1221879198   1.3705147171
O   -2.3295485454  -2.6613208755  -0.8873569070
O   -1.3598005414   2.5054320606   1.9555825646
O   -0.9961965556  -0.5886899790  -2.6314152908
O   -0.2494012191   0.5930870773   1.6062553922
O    3.5647677780  -1.0987292918   1.6804496788
N   -0.2089440466  -1.2929764402  -0.6210093297
N    1.1731954463  -0.2027410242  -2.1395925818
N    3.3152745392   0.5366878151  -1.9105008953
N    2.3180571798  -0.6990509421  -0.1791347515
N    4.5187919792   0.0862089441   0.0587878331
C   -2.6514211767  -0.2494105927  -0.0244335824
C   -2.3845143305   0.9231573744   0.6426008431
C   -3.8663885514  -0.2209783135  -0.7448044079
C   -4.5013587162   0.9765673938  -0.6084654572
C   -0.0822536006  -0.6999951792  -1.8472202918
C   -1.2140557624   1.2955370542   1.4489975180
C    2.3048552968  -0.1262341496  -1.3744360243
C    4.4032741781   0.6175324832  -1.1495155750
C    3.4494786812  -0.5629389134   0.4917829148
C    5.5780249145   1.3358706694  -1.7102897493
C   -0.2729467381   3.0336020625   2.7208794454
C    2.4584830422  -1.8153720200   2.2325684361
H   -4.2525868990  -1.0384374512  -1.3331673403
H    0.5950021753  -1.2582058013   0.0184984692
H   -5.4423198653   1.2682776975  -1.0500581822
H    6.1411356242   0.6596088967  -2.3580621034
H    5.2653510434   2.1820661861  -2.3190130817
H    6.2454062170   1.6750991289  -0.9218161952
H   -0.5912274687   4.0202440837   3.0441426109
H   -0.0653210569   2.4153644352   3.5939535743
H    0.6273186322   3.1243098017   2.1131500979
H    2.1686735513  -2.6559453723   1.6017950968
H    1.6045051884  -1.1594313587   2.3974353019
H    2.8056580971  -2.1934588814   3.1901566033
H    1.2400665079   0.2443386399  -3.0455880112
*