! 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    1.8950183339  -0.8499831657  -1.5078460925
O    2.4455043538  -2.0365909785  -2.1197131840
O    1.9381614615   0.4018743117  -2.2284291929
O    1.7874330719   2.4521327212   1.8012453507
O    0.5662168403   1.5556095140   0.1497947662
O    0.6742752388  -2.8854736539   0.1884560488
O   -2.8210085216   1.8601745599  -1.9532760086
O   -5.4458065438  -0.1823904142   1.2835527183
N    3.6160456552  -1.4184653806   0.5786166704
N    0.2970760711  -1.0917877275  -1.1498700095
N    4.0666156346  -0.9488628832   1.7329394565
N   -1.3788465142  -1.9467844375   0.2117037382
N   -2.0899746967  -0.0403174898  -0.9112280276
N   -3.4140134078  -1.0798353336   0.7417463278
C    2.6577807584  -0.6237130381   0.0676347247
C    2.4849362486   0.4312992092   0.9531196064
C    3.4021447428   0.1619256995   1.9735096878
C    4.1708766410  -2.6638618152   0.0775395654
C    1.5111698172   1.5243705687   0.8993177587
C   -0.0832892193  -2.0319139573  -0.2271570200
C    0.8977371895   3.5775217624   1.9188384461
C   -2.3312108117  -0.9694237560  -0.0043372010
C    1.1238263184   4.6087621067   0.8380670588
C   -3.0178852240   0.8985026044  -1.0681835732
C   -4.3354703695  -0.1425336457   0.5667037737
C   -4.1940247610   0.9018902033  -0.3390699304
C   -1.6059763984   1.8766602631  -2.7016189788
C   -5.6209430268  -1.2303893532   2.2341367090
H    3.5895452355   0.7262969671   2.8723100599
H   -0.3692399196  -0.3260012915  -1.3388898401
H    4.8217685232  -3.0490715677   0.8538658830
H    4.7542004824  -2.4985324655  -0.8233256400
H    3.3843502246  -3.3848859703  -0.1152227667
H    1.1244287016   3.9945712834   2.8978453993
H   -0.1373116675   3.2335182542   1.9327188832
H    2.1660624950   4.9257497307   0.8036555723
H    0.8346952440   4.2487604006  -0.1478400484
H    0.5181365477   5.4870885815   1.0618119156
H   -4.9502957147   1.6622678636  -0.4664542069
H   -1.6891321978   2.7236308688  -3.3764566364
H   -0.7421823389   2.0228978955  -2.0542549770
H   -1.4805084937   0.9678577554  -3.2902249692
H   -4.8352716549  -1.2274548304   2.9887030481
H   -6.5760525426  -1.0336359303   2.7128231119
H   -5.6564059691  -2.2076173407   1.7536091552
H   -1.6305993646  -2.6434802854   0.9006876050
*