AnalyticalFreq end Basis Core Small Type TZP end NumericalQuality Good QTAIM Enabled Yes End 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 ScanFreq -1000 0 XC GGA PBE end atoms 1 W 10.307637 14.212361 6.108558 2 W 10.865341 11.348867 7.921791 3 W 13.505194 11.587142 9.830108 4 W 11.298448 14.774725 9.785188 5 O 10.659642 13.843829 8.269171 6 O 9.166682 11.264711 8.526991 7 O 11.540018 11.244908 9.758183 8 O 10.089283 14.279121 11.033785 9 O 13.977138 9.886919 9.499258 10 O 12.863996 12.027749 7.828517 11 O 8.534381 13.934231 6.381125 12 O 10.549692 12.160042 6.256577 13 O 12.343362 14.054341 6.153251 14 O 11.131869 9.669899 7.365138 15 O 13.565421 11.563156 11.644310 16 W 10.615359 17.481569 7.982953 17 W 13.348163 17.299823 9.894865 18 O 10.348344 16.022891 6.488829 19 O 9.215956 18.462910 7.375763 20 O 11.958004 18.109693 6.627757 21 O 9.740213 16.313298 9.131194 22 O 12.246623 16.191408 8.553219 23 O 11.337108 18.601938 9.224393 24 O 11.948417 16.275047 10.961982 25 O 13.419160 18.571696 11.185010 26 O 13.410586 11.735363 4.923938 27 W 16.394406 18.900880 8.335831 28 W 13.650415 18.902107 6.297384 29 W 15.731316 15.718600 6.299847 30 O 16.502829 16.836434 7.509865 31 O 18.063891 19.190645 7.690306 32 O 15.533208 19.142623 6.467821 33 O 14.307826 16.768382 5.957101 34 O 16.780484 15.995685 4.834451 35 O 13.181838 20.570883 6.764957 36 O 14.163798 18.263042 8.413952 37 O 12.680667 13.677975 10.119205 38 O 16.735157 18.186456 9.944009 39 O 14.644474 16.220621 10.323826 40 O 10.306008 14.249249 4.301066 41 O 15.940075 20.577142 8.827701 42 O 13.542878 19.039214 4.500603 43 W 16.564823 13.154808 8.168519 44 W 13.862193 12.946571 6.158866 45 O 17.223041 14.058462 9.576480 46 O 17.682477 11.717049 8.176080 47 O 15.121370 12.414931 9.448924 48 O 17.332418 14.147805 6.785070 49 O 14.944849 14.377802 7.552945 50 O 15.378653 11.980474 6.827633 51 O 14.845151 14.099065 5.044539 end charge -14