
NumericalQuality Good

Relativistic Scalar ZORA

SOLVATION
  Surf Delley
  Solv name=Water cav0=0.0 cav1=0.0067639
  Charged method=CONJ
  C-Mat POT
  SCF VAR ALL
  CSMRSP
  Radii
    H=1.30
    O=1.72
    W=1.992
  SubEnd
end

XC
  GGA PBE
end

atoms
O 0.048452 -0.011727 0.028578
O 1.696358 -2.743871 -2.492137
W 1.971283 -0.08039200000000001 1.364068
W 0.984957 1.632876 -1.310208
W -1.911793 -0.001742 -1.260785
W -0.878314 1.610281 1.445094
W 0.938984 -1.692277 -1.33977
O 2.365946000000001 1.284738 0.002794
O -0.758562 1.343714 -2.108698
O -2.639684 -1.36327 -0.119682
O 1.154432 -1.439175 2.442885
O -2.271477 1.309123 0.124507
O 0.8552999999999999 1.247598 2.238657
O 2.320325 -1.412561 -0.003813
O -0.808774 -1.353368 -2.114522
O -1.636162 0.21524 2.520062
O 0.071147 2.644223 0.06608899999999999
O 1.53406 -0.015466 -2.173386
O 0.144562 -3.015044 -0.196684
O -1.450923 2.986032 2.331964
O -3.244174 0.186739 -2.354491
O 1.687756 2.868055 -2.319339
O 3.488327 0.055945 2.193133
O -1.537679 -2.788877 2.295269
O -4.974352 -2.858157 0.126267
W -2.432428 -1.107041 3.662739
W -2.474738 -4.432837 3.634124
W -0.6066009999999999 -4.410731 0.8827990000000001
W 0.419823 -2.793295 3.588254
W -3.457979 -2.722351 0.956883
O -3.023469 -2.783369 4.497183
O -1.560711 -5.444629 2.259028
O 0.7820250000000001 -4.108052 2.202932
O -0.682009 -1.442402 4.438015000000001
O -3.809654 -1.388916 2.325855
O -2.343007 -4.050565 0.087114
O -0.732397 -4.141882 4.434374
O -3.855654 -4.084191 2.321473
O 1.750091 -2.980925 4.68456
O -0.032384 -5.786626 -0.002934
O -3.179717 -5.666577 4.64354
O -3.190931 -0.054859 4.81376
end

charge -4

geometry
End

AnalyticalFreq
END

SCANFREQ -1000 0

