! 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 "WATER"
end
*xyz 0 1
S   -2.5455907405   0.8214066535  -1.1164460550
O    4.5226245826  -0.5356347672  -0.7822313394
O   -2.9956238001   0.5568669552  -2.4647701645
O   -3.0775981416   1.9574089255  -0.3869926946
O    1.1996615356   2.5209642606  -0.1672345341
O   -0.3498703044  -0.9738415020  -1.8991361264
O   -2.8684046983   0.9363536374   2.9724953359
O   -0.9992709422   0.9984185373   1.7467939378
N    3.1175235476   1.2193223308  -0.3274607604
N    1.2919713536   0.3727856922  -1.0942973563
N   -0.8966198631   1.0984294490  -1.1485721080
N    2.2600574322  -0.5832223943  -1.3023744414
C   -2.7910237168  -0.6441836004  -0.1455151706
C    3.3216883644  -0.0356486142  -0.8292990450
C   -2.6752139239  -0.6124281714   1.2461355279
C    1.7959695005   1.5078420579  -0.4827857392
C   -0.0225836963   0.0835386440  -1.4216319484
C    4.6952850085  -1.8918585274  -1.2443554642
C   -3.2416335155  -1.7779198441  -0.8018294949
C    6.1300652870  -2.2893098703  -1.0009003166
C    4.1063850408   2.0779480037   0.2880059711
C   -3.0277282463  -1.7451413695   1.9666841721
C   -3.5691953865  -2.9072584079  -0.0668235889
C   -3.4654645258  -2.8887459845   1.3131572551
C   -2.0867234839   0.5388876798   1.9908359634
C    6.5314504397  -2.2809412464   0.4662927069
C   -2.3729312071   1.9783770143   3.8213002362
H   -0.5667176466   1.9185402601  -0.6345980721
H    4.4462762701  -1.9400077397  -2.3060261767
H    4.0090231240  -2.5426373961  -0.6973408974
H   -3.3476635980  -1.7903365815  -1.8764144521
H    6.2396781724  -3.2964260849  -1.4090820652
H    6.7949015465  -1.6486753379  -1.5850744731
H    4.5121851710   1.6130873073   1.1829938970
H    4.9102088782   2.2946114452  -0.4104463043
H    3.6273080064   3.0111498275   0.5667520100
H   -2.9441057449  -1.7461758590   3.0448038620
H   -3.9127557546  -3.7949704018  -0.5786325635
H   -3.7267547030  -3.7646552096   1.8903279971
H    6.4977168478  -1.2793021839   0.8950215472
H    5.8756557783  -2.9201217633   1.0600943893
H    7.5492122322  -2.6510827034   0.5883328475
H   -1.4686035334   1.6647460836   4.3407387359
H   -3.1587465326   2.1691735489   4.5450739953
H   -2.1740087175   2.8868221335   3.2546290160
*