! 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    1.2557997026   1.4842547323  -1.3808976801
O    1.8590814164   0.2604819440  -2.2395604000
O    1.7581484306  -1.5626444560  -0.2939151976
O    2.0874616111   1.7287316625  -0.2310712847
O    0.9747205221   2.5139595398  -2.3413900603
O   -1.1418395200   1.0221545381   3.4586106862
O   -5.4619565810  -0.2953745373   2.3877874181
O   -1.1233774369   0.4019370340  -2.7849046355
N   -0.1462259805   0.8670023419  -0.7853397788
N   -2.3376492748   0.1258034779  -0.9004001034
N   -1.7031475431   0.5698048519   1.2913892894
N   -3.8988536861  -0.0872058036   0.7392164320
C    3.0288137912  -0.3630093589  -1.8259456945
C    2.9601911655  -1.3520318439  -0.8413355380
C    4.2133616534  -0.0305313792  -2.4470651250
C    4.1310927872  -2.0306554374  -0.5158990974
C    5.3766739675  -0.7101232321  -2.1103933110
C    5.3247716083  -1.7057588499  -1.1492184501
C    1.6087089669  -2.6268749542   0.6404064749
C   -1.1912689037   0.4666050596  -1.5796209619
C   -2.6500667186   0.2123395297   0.4392940278
C    0.1678720887  -2.6666037175   1.0789447150
C   -2.0490945209   0.6569004793   2.5727466705
C   -4.2283393705  -0.0066554205   2.0207623817
C   -3.3306730316   0.3743440557   3.0124467035
C    0.1744318821   1.3390979122   3.0143647364
C   -6.4006610538  -0.6987144129   1.3939601009
H    4.2204311754   0.7431086554  -3.2043999801
H    4.1307728050  -2.8120904597   0.2312507879
H    6.3088628165  -0.4601442437  -2.5976297548
H    6.2226887086  -2.2463883979  -0.8804877024
H    2.2633296450  -2.4676845158   1.5031788406
H    1.8931938927  -3.5753645039   0.1734996911
H   -0.2822181935   0.8401985431   0.2366643394
H   -3.0988459771  -0.1714087071  -1.4970370146
H   -0.5071661335  -2.8005404167   0.2330401984
H    0.0231382712  -3.5053401776   1.7597068683
H   -0.1154824667  -1.7583565222   1.6099941585
H   -3.6121824674   0.4417772082   4.0531671272
H    0.6712241650   0.4762182961   2.5676787709
H    0.1753272457   2.1742995862   2.3130679310
H    0.7230710045   1.6315960222   3.9056207793
H   -6.0894758120  -1.6161038661   0.8942188487
H   -7.3306223144  -0.8796964741   1.9265738454
H   -6.5603536814   0.0805484905   0.6486954438
*