! 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   -1.6170206926  -1.2457434410   1.1447990100
O   -0.0488131968  -1.0791037059   0.6789276333
O   -1.9450162326  -0.2547177041   2.1362547530
O   -1.6153027145  -2.6438750259   1.4995773699
N    1.9270828938   2.3693565266  -0.0167398358
N   -0.0875095591   1.1997439861   0.3945755072
N   -2.5476387980  -1.0542660046  -0.1692608682
N   -0.0426733752   3.4978993978   0.2226107196
C    2.7317844030  -1.3124578760   0.2287876977
C    2.9652664812  -1.8973646519  -1.1702662588
C    1.9759857024  -0.0133780178   0.2260963214
C    1.7175009709  -2.3855627466  -1.8989709348
C    2.5942917423   1.2232619486  -0.0004946659
C    0.6050793390   0.0909084859   0.4272754749
C    1.0989006655  -3.6386741020  -1.2965326016
C    0.6074332758   2.3205782846   0.1869896154
C    4.0720635199   1.3107926774  -0.2089753994
C   -1.4793121529   3.6472170705   0.2640246782
C   -2.2816180607  -1.9467866218  -1.2949763808
C   -2.9847520398   0.2788187028  -0.5713693744
C   -2.1211095212   3.7179594035  -1.1117754896
H    2.2276057729  -2.0455386675   0.8598904379
H    3.7056104555  -1.1531723660   0.6967147319
H    3.6709126740  -2.7287436650  -1.0796308508
H    3.4650070636  -1.1471295398  -1.7886796594
H    0.9749491562  -1.5834105458  -1.9492897400
H    1.9897742107  -2.5950919905  -2.9366492059
H    0.2379931415  -3.9712071606  -1.8783615687
H    1.8184223546  -4.4600031740  -1.2848314139
H    0.7580644045  -3.4863674963  -0.2727382714
H    4.3745888440   2.3410436362  -0.3783112228
H    4.3961601960   0.7150399339  -1.0627896463
H    4.6125346744   0.9355968118   0.6618819877
H    0.4977243730   4.3026081800  -0.0512094201
H   -1.8952621774   2.8242364302   0.8413192994
H   -1.7021297987   4.5587869138   0.8190387783
H   -3.1818547529  -1.9881530850  -1.9040455754
H   -2.0657688804  -2.9565964528  -0.9608726446
H   -1.4624085776  -1.5823474980  -1.9178971002
H   -2.2725359328   0.7474497850  -1.2474553454
H   -3.9366269017   0.1662964968  -1.0867304490
H   -3.1427907768   0.9184837432   0.2892210643
H   -1.8752336677   2.8420158964  -1.7122211988
H   -1.7851267861   4.6007573688  -1.6570334631
H   -3.2069216748   3.7729634422  -1.0229135958
*