! 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   -0.5431257892   1.8767466513   1.3152678016
S    4.9841474225  -0.1942122189  -0.6706737676
O   -1.7480142672   2.5853111318   0.9219535108
O    0.0827452315   2.1753087968   2.5854895020
O   -1.6744935155   3.1504383284  -2.2276623488
O    5.9555312980  -1.0829647966  -0.0435619646
O    5.2123527493   0.2370566020  -2.0460492238
O   -1.7214968500   0.9785856765  -1.6860905615
O    1.0443835491  -0.5454739308   1.8832423880
O   -3.3949907615  -5.5311167559   0.6438826332
O   -4.9682041423  -1.1946019378   0.1477905210
N    4.8415897072   1.1124255748   0.3400860739
N   -0.9843536731   0.2773031681   1.2768714646
N   -0.6076089966  -2.0088474970   1.4169782582
N   -1.9941332617  -3.7668641917   1.0365395533
N   -2.7970030883  -1.5620572347   0.7731249339
C    0.6627345893   2.0698595986   0.0312891253
C    2.9621974557   2.3717666302  -0.5915428363
C    4.4157610416   2.3940972748  -0.2137107144
C    1.9960277471   2.1497155020   0.3860565913
C    0.2533541222   2.2315919502  -1.2941534790
C    2.5606708196   2.5403502257  -1.9069500260
C    1.2171745779   2.4851916722  -2.2551077429
C   -1.1617871682   2.0446834034  -1.7348416744
C    3.3972983410  -0.9755526277  -0.6048934875
C   -0.1065827002  -0.7380350956   1.5510792192
C   -1.8630616709  -2.4533422833   1.0572673163
C   -3.0243667985   3.0882901848  -2.7069735636
C   -3.1895982699  -4.2255716105   0.6934752202
C   -3.9924276560  -2.0386231595   0.4364091502
C   -4.2577411400  -3.3955122777   0.3755712209
C   -2.3215021911  -6.4152904224   0.9607522427
C   -4.7055326791   0.2074002353   0.1782671099
H    4.5789294892   3.1243584434   0.5775502718
H    5.0237035797   2.7073952634  -1.0645242618
H    2.2980376152   2.0389504219   1.4179988458
H    3.2980516621   2.7184649275  -2.6783585931
H    0.9293966475   2.6167573331  -3.2893306212
H    5.6575632503   1.1833053194   0.9384945307
H   -1.9214475507   0.0256701762   0.9299579987
H    3.4629063999  -1.8875325783  -1.1972767108
H    2.6366560596  -0.3268422167  -1.0307157242
H    3.1548832080  -1.2183711121   0.4254819542
H   -3.2554665458   4.0847699529  -3.0691985214
H   -3.7114664860   2.8280422288  -1.9022641304
H   -3.1233609967   2.3727294345  -3.5215678342
H   -5.2275908831  -3.7818750740   0.0992156535
H   -2.7259569095  -7.4171548120   0.8477818385
H   -1.9783475628  -6.2814012716   1.9858797822
H   -1.4812611165  -6.2899475619   0.2788231733
H   -3.9479010211   0.4842786020  -0.5538212831
H   -5.6442638513   0.6874630063  -0.0838959187
H   -4.4048778037   0.5410190462   1.1717396805
H    0.0614466088  -2.7379552336   1.6272619991
*