! 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   -1.7227992884  -0.4238688071  -1.9341921873
S   -3.7184265265   1.3894676787   1.3851563354
O   -2.3912912424  -1.5777443698  -2.4936879982
O   -1.3594330383   0.6770126555  -2.7971413377
O   -1.3269294900   2.8447577725   1.3797665873
O   -1.2412499235  -2.5000625156   0.1021821564
O   -0.2666032196   1.8914992612  -0.3476288804
O    5.2176134178  -1.2306053547   1.7382476533
N   -0.3044038210  -0.9024248932  -1.2155682073
N    0.9407704185  -2.0129486643   0.4041805996
N    2.2068935359  -0.3750598291  -0.6515203703
N    3.0780960498  -1.6664954779   1.1059943862
N    4.3996052151  -0.0034676617   0.0792855213
C   -2.7295580161   0.1430745787  -0.5957631455
C   -2.4338866345   1.1643512631   0.2758458663
C   -3.9914586223  -0.4475192168  -0.3633404683
C   -4.6353276653   0.1427913305   0.6820323072
C   -0.2773404067  -1.8481277763  -0.2276666029
C   -1.2217007554   1.9905624921   0.3773068158
C    2.1113009721  -1.3193009625   0.2678457258
C    3.3761641396   0.2653155181  -0.7056628305
C    4.1924588561  -0.9777227318   0.9629984361
C    3.5091608241   1.3336590714  -1.7293441910
C   -0.2141242062   3.7050672228   1.6332581753
C    5.0951021712  -2.2427616780   2.7366907326
H   -4.4020485634  -1.2651940952  -0.9346683698
H    0.5395192993  -0.3248666907  -1.3550821413
H   -5.6101255747  -0.1079786632   1.0725035538
H    4.4163055287   1.9131558052  -1.5811215891
H    3.5400272135   0.8874977277  -2.7253238199
H    2.6434664711   1.9954438696  -1.7035127495
H   -0.0183593595   4.3597391496   0.7844427434
H   -0.4937503086   4.3048097749   2.4943303455
H    0.6825892764   3.1318266346   1.8674986508
H    6.0531002081  -2.2651747623   3.2486008008
H    4.8988609428  -3.2194868491   2.2951916039
H    4.3087236971  -2.0045864493   3.4524921128
H    0.9387763398  -2.7204584956   1.1283428934
*