! 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   -1.5699531208   1.6452234848   0.7560040091
O   -2.2806684728  -2.0641923948   0.1834859566
O   -1.5922376882   1.9400646140   2.1716589006
O   -1.6268792861   2.7037946016  -0.2247496410
O   -0.3584912900   0.3216953230  -1.6156291247
O    6.0535307041  -0.4296357670   0.4559324178
O    2.9773675998   0.8691065153   3.6785192030
N   -2.7970915153   0.6020042932   0.4547041269
N   -0.1407807775   0.7962680138   0.5924216191
N    1.6432827261  -0.0404044484  -0.6397321017
N    3.8421053932  -0.2472283057  -0.0973507446
N    2.2840278780   0.4173115217   1.5465547339
C   -1.6825118409  -2.7470518776  -1.9859204504
C   -1.6140318898  -4.2295737117  -1.6776454975
C   -0.3991404455  -3.4021871335  -1.5339096905
C   -2.3770669153  -1.8755505786  -1.0208543377
C   -3.2035064463  -0.7592406640  -1.5499475052
C   -3.3663438991   0.4346712386  -0.8310227457
C   -3.8416181340  -0.8902460597  -2.7816943859
C   -4.1315693205   1.4642627703  -1.3584875906
C   -4.6096042485   0.1369155439  -3.3044591683
C   -4.7419214476   1.3201686830  -2.5950552229
C    0.3301412252   0.3632562974  -0.6169361937
C    2.6273806672   0.0528186020   0.3233271222
C    4.8079888124  -0.1583602406   0.8067369716
C    3.2640062436   0.5010742386   2.4414208280
C    4.5809140182   0.2177325816   2.1253352454
C    6.3349044859  -0.7756094281  -0.8990616301
C    1.6264104176   1.1823313021   4.0114072993
H   -1.7353654764  -2.4707571788  -3.0289449979
H   -2.1181240514  -4.5679598052  -0.7817577512
H   -1.6949528628  -4.8958763350  -2.5256160276
H    0.3764598432  -3.4854272870  -2.2828323351
H   -0.0479177095  -3.1628052397  -0.5383480659
H   -3.7512893610  -1.8125414884  -3.3394492742
H   -4.2721862422   2.3751193441  -0.7941834964
H   -2.7074250869  -0.2636789281   0.9833756836
H   -5.1011304664   0.0113843954  -4.2591557359
H   -5.3370521840   2.1312841762  -2.9920046149
H    1.9637369711  -0.3443899919  -1.5496222134
H    5.3771473273   0.2909969496   2.8513297517
H    6.0550152645   0.0233962724  -1.5846009971
H    5.8334410834  -1.6968281094  -1.1930509938
H    7.4101158695  -0.9239008846  -0.9447736313
H    1.6372292618   1.4434561934   5.0657430159
H    0.9664312375   0.3271453420   3.8661808100
H    1.2604208159   2.0369685537   3.4420226488
H    0.5202956378   0.8100279240   1.3815036887
*