<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Mar31-2021 21:20:12</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="1.5876"
                        y3="1.6870"
                        z3="3.0101"/>
                  <atom elementType="O" id="a2" x3="2.4065" y3="0.3071" z3="1.8463"/>
                  <atom elementType="O" id="a3" x3="3.9806" y3="1.8524" z3="3.4913"/>
                  <atom elementType="O" id="a4" x3="2.0454" y3="3.1027" z3="1.7213"/>
                  <atom elementType="O" id="a5" x3="1.6823" y3="2.9472" z3="4.5178"/>
                  <atom elementType="O" id="a6" x3="1.9126" y3="0.1383" z3="4.5472"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.1857"
                        y3="1.4530"
                        z3="2.7502"/>
                  <atom elementType="O" id="a8" x3="5.9221" y3="0.6008" z3="5.2537"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.4263"
                        y3="0.2375"
                        z3="1.8559"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="3.9513"
                        y3="3.5952"
                        z3="1.7638"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="4.0127"
                        y3="0.1197"
                        z3="5.2187"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.3776"
                        y3="2.0270"
                        z3="3.9764"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.5400"
                        y3="3.4654"
                        z3="5.1179"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.1958"
                        y3="4.7199"
                        z3="6.3847"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.2550"
                        y3="-0.8857"
                        z3="3.5289"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.8953"
                        y3="-1.1814"
                        z3="6.4677"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.1529"
                        y3="2.2533"
                        z3="4.2276"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.5591"
                        y3="3.3989"
                        z3="5.1233"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.7720"
                        y3="-1.0163"
                        z3="0.5884"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.4386"
                        y3="1.9469"
                        z3="0.7766"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.2854"
                        y3="0.7546"
                        z3="2.4592"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.7157"
                        y3="4.5861"
                        z3="3.4460"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.0677"
                        y3="4.8902"
                        z3="0.5086"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.0727"
                        y3="3.4890"
                        z3="2.3524"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.5270"
                        y3="1.7581"
                        z3="6.1950"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.4094"
                        y3="2.9535"
                        z3="1.6013"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9221"
                        y3="-0.6568"
                        z3="3.9715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
               </bondArray>
               <formula concise="H2O19Ta6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1389.675999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2HO.17O.6Ta/h2*1H;;;;;;;;;;;;;;;;;;;;;;;/rH2O19Ta6/c1-20-7-21(2)9-23(4)10-22(3,8-20)15-24(5,11-20,13-21,17-23)19-25(6,12-20,14-21,16-22)18-23/h7,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;25;1;9;10;11;12;13/CRV:2*1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:27nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3OHH/rB:s1;;s1;s1;s1;s1;;s2s3;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;/rC:1.5876,1.687,3.0101;2.4065,.3071,1.8463;3.9806,1.8524,3.4913;2.0454,3.1027,1.7213;1.6823,2.9472,4.5178;1.9126,.1383,4.5472;-.1857,1.453,2.7502;5.9221,.6008,5.2537;4.4263,.2375,1.8559;3.9513,3.5952,1.7638;4.0127,.1197,5.2187;6.3776,2.027,3.9764;3.54,3.4654,5.1179;3.1958,4.7199,6.3847;4.255,-.8857,3.5289;3.8953,-1.1814,6.4677;8.1529,2.2533,4.2276;5.5591,3.3989,5.1233;4.772,-1.0163,.5884;4.4386,1.9469,.7766;6.2854,.7546,2.4592;3.7157,4.5861,3.446;4.0677,4.8902,.5086;6.0727,3.489,2.3524;3.527,1.7581,6.195;6.4094,2.9535,1.6013;1.9221,-.6568,3.9715;/R:/0/N:7,16,23,17,14,19,6,4,8,24,5,2,25,15,22,20,18,21,3,1,11,10,12,13,9/E:(1,2,3,4)(5,6)(7,10)(8,9)(11,12,13,14,15,16,17,18)(20,21,22,23)(24,25)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3,10.3,24.6,25.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2667" startLine="2665">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2671" startLine="2669">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2680" startLine="2673">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Ta" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 21:20:09</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Tantalum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 21:20:11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 21:20:08</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.10238117</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094546</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094546</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025070</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103571</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.587521"
                                 y3="1.68699"
                                 z3="3.01024"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.406505"
                                 y3="0.307192"
                                 z3="1.846088"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.980618"
                                 y3="1.852426"
                                 z3="3.491258"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.045168"
                                 y3="3.10281"
                                 z3="1.721398"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.682307"
                                 y3="2.947066"
                                 z3="4.517896"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.912695"
                                 y3="0.138138"
                                 z3="4.547114"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.1856"
                                 y3="1.452902"
                                 z3="2.750573"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.922098"
                                 y3="0.600984"
                                 z3="5.253768"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.426258"
                                 y3="0.237374"
                                 z3="1.855795"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.951083"
                                 y3="3.595192"
                                 z3="1.763935"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.012686"
                                 y3="0.119813"
                                 z3="5.218746"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.377485"
                                 y3="2.027101"
                                 z3="3.976278"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.539938"
                                 y3="3.465535"
                                 z3="5.118125"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.19574"
                                 y3="4.720007"
                                 z3="6.384799"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.255288"
                                 y3="-0.885628"
                                 z3="3.528911"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.895054"
                                 y3="-1.181291"
                                 z3="6.467515"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.152699"
                                 y3="2.253445"
                                 z3="4.227512"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.559037"
                                 y3="3.399087"
                                 z3="5.123193"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.771814"
                                 y3="-1.016397"
                                 z3="0.58842"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.438186"
                                 y3="1.946852"
                                 z3="0.776508"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.285404"
                                 y3="0.754354"
                                 z3="2.459382"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.715874"
                                 y3="4.586134"
                                 z3="3.44608"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.068246"
                                 y3="4.889826"
                                 z3="0.508656"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.072665"
                                 y3="3.488931"
                                 z3="2.352198"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.52674"
                                 y3="1.75802"
                                 z3="6.195016"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.410476"
                                 y3="2.953813"
                                 z3="1.601134"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.922461"
                                 y3="-0.65697"
                                 z3="3.97135"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                        </bondArray>
                        <formula concise="H2O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2HO.17O.6Ta/h2*1H;;;;;;;;;;;;;;;;;;;;;;;/rH2O19Ta6/c1-20-7-21(2)9-23(4)10-22(3,8-20)15-24(5,11-20,13-21,17-23)19-25(6,12-20,14-21,16-22)18-23/h7,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;25;1;9;10;11;12;13/CRV:2*1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:27nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3OHH/rB:s1;;s1;s1;s1;s1;;s2s3;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;/rC:1.5875,1.687,3.0102;2.4065,.3072,1.8461;3.9806,1.8524,3.4913;2.0452,3.1028,1.7214;1.6823,2.9471,4.5179;1.9127,.1381,4.5471;-.1856,1.4529,2.7506;5.9221,.601,5.2538;4.4263,.2374,1.8558;3.9511,3.5952,1.7639;4.0127,.1198,5.2187;6.3775,2.0271,3.9763;3.5399,3.4655,5.1181;3.1957,4.72,6.3848;4.2553,-.8856,3.5289;3.8951,-1.1813,6.4675;8.1527,2.2534,4.2275;5.559,3.3991,5.1232;4.7718,-1.0164,.5884;4.4382,1.9469,.7765;6.2854,.7544,2.4594;3.7159,4.5861,3.4461;4.0682,4.8898,.5087;6.0727,3.4889,2.3522;3.5267,1.758,6.195;6.4105,2.9538,1.6011;1.9225,-.657,3.9714;/R:/0/N:7,16,23,17,14,19,6,4,8,24,5,2,25,15,22,20,18,21,3,1,11,10,12,13,9/E:(1,2,3,4)(5,6)(7,10)(8,9)(11,12,13,14,15,16,17,18)(20,21,22,23)(24,25)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3,10.3,24.6,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.10238155</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018672</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074298</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018672</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00307695</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061032</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="27">180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 180.94799600 180.94799600 180.94799600 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">4744.59</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">394.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">5315.40</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.206186</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="75">93.723 97.466 98.218 108.267 112.425 118.083 127.080 143.481 150.685 150.953 152.082 155.538 170.571 181.527 181.923 183.682 186.710 187.681 189.888 190.396 193.234 196.371 197.150 200.863 204.864 207.829 208.578 208.824 224.583 267.210 269.186 275.940 298.521 320.345 340.320 348.401 359.387 363.254 380.115 385.481 387.620 400.501 404.450 438.003 449.292 457.270 464.485 477.394 486.253 489.912 506.704 510.089 515.986 519.286 523.309 531.082 534.765 538.820 615.129 623.812 633.722 672.322 690.865 691.990 717.852 807.062 810.501 814.566 816.156 819.430 840.656 893.792 900.292 3583.291 3590.681</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="6075">-0.055 0.112 -0.121 -0.088 -0.009 -0.001 0.041 0.033 -0.022 0.086 0.068 -0.044 -0.083 -0.013 -0.016 0.116 0.078 -0.076 -0.053 0.207 -0.195 0.087 0.069 -0.046 -0.109 -0.089 0.057 0.160 -0.030 0.068 0.158 -0.016 0.068 -0.047 0.107 -0.128 -0.124 -0.098 0.065 -0.181 -0.144 0.096 -0.017 -0.055 0.065 0.269 0.006 0.097 -0.040 0.181 -0.218 -0.084 -0.009 -0.014 -0.176 -0.143 0.092 -0.011 -0.071 0.052 -0.083 -0.025 -0.014 -0.003 -0.059 0.063 0.278 -0.025 0.080 0.116 0.099 -0.052 -0.005 -0.060 0.059 0.225 0.222 -0.088 0.260 0.151 -0.178 0.311 0.064 0.066 0.065 -0.066 0.036 0.001 -0.004 0.005 0.063 0.043 -0.026 0.032 0.056 0.084 0.116 -0.078 0.109 0.307 -0.031 0.160 -0.059 -0.038 0.023 0.002 -0.019 -0.012 0.040 0.194 -0.226 -0.022 -0.233 0.181 -0.324 -0.015 -0.030 -0.008 0.010 0.020 -0.008 0.010 0.019 0.058 -0.019 0.067 0.113 -0.220 0.204 -0.320 0.084 -0.125 -0.072 0.068 0.042 0.000 -0.020 -0.012 -0.069 0.045 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               <formula convention="iupac:inchi"
                        inline="InChI=1/2HO.17O.6Ta/h2*1H;;;;;;;;;;;;;;;;;;;;;;;/rH2O19Ta6/c1-20-7-21(2)9-23(4)10-22(3,8-20)15-24(5,11-20,13-21,17-23)19-25(6,12-20,14-21,16-22)18-23/h7,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;25;1;9;10;11;12;13/CRV:2*1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:27nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3OHH/rB:s1;;s1;s1;s1;s1;;s2s3;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;/rC:1.5875,1.687,3.0102;2.4065,.3072,1.8461;3.9806,1.8524,3.4913;2.0452,3.1028,1.7214;1.6823,2.9471,4.5179;1.9127,.1381,4.5471;-.1856,1.4529,2.7506;5.9221,.601,5.2538;4.4263,.2374,1.8558;3.9511,3.5952,1.7639;4.0127,.1198,5.2187;6.3775,2.0271,3.9763;3.5399,3.4655,5.1181;3.1957,4.72,6.3848;4.2553,-.8856,3.5289;3.8951,-1.1813,6.4675;8.1527,2.2534,4.2275;5.559,3.3991,5.1232;4.7718,-1.0164,.5884;4.4382,1.9469,.7765;6.2854,.7544,2.4594;3.7159,4.5861,3.4461;4.0682,4.8898,.5087;6.0727,3.4889,2.3522;3.5267,1.758,6.195;6.4105,2.9538,1.6011;1.9225,-.657,3.9714;/R:/0/N:7,16,23,17,14,19,6,4,8,24,5,2,25,15,22,20,18,21,3,1,11,10,12,13,9/E:(1,2,3,4)(5,6)(7,10)(8,9)(11,12,13,14,15,16,17,18)(20,21,22,23)(24,25)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3,10.3,24.6,25.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.466 -5.444 -5.313 -5.182 -5.130 -5.062 -5.034 -5.011 -4.881 -4.757 -0.604 -0.265 -0.154 -0.132 0.189 0.404 0.428 0.463 0.471 0.489</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000028145</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00018389003295</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00014770134113</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">2.1297 -1.0545 -1.2019 -1.0301 -1.0478 -0.9162 -0.9740 -1.0302 2.1159 2.1301 2.1301 2.1299 2.1273 -0.9870 -1.0543 -0.9738 -0.9740 -1.0478 -0.9887 -1.0551 -1.0551 -1.0477 -0.9737 -0.9169 -1.0479 0.3068 0.3067</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="27">2.1251 1.9272 1.9119 1.9307 1.9282 1.8836 1.9358 1.9307 2.1268 2.1248 2.1248 2.1250 2.1231 1.9327 1.9272 1.9358 1.9358 1.9283 1.9326 1.9271 1.9271 1.9282 1.9358 1.8841 1.9282 0.5858 0.5866</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="27">6.0970 5.1020 5.2674 5.0708 5.0943 4.9990 5.0136 5.0709 6.1038 6.0968 6.0971 6.0966 6.1009 5.0307 5.1019 5.0134 5.0135 5.0942 5.0324 5.1026 5.1027 5.0941 5.0132 4.9993 5.0944 0.1074 0.1067</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="27">2.6141 0.0253 0.0227 0.0286 0.0253 0.0335 0.0247 0.0286 2.6185 2.6142 2.6140 2.6144 2.6135 0.0236 0.0253 0.0247 0.0247 0.0253 0.0236 0.0253 0.0253 0.0253 0.0247 0.0336 0.0253 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="27">14.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0350 14.0340 14.0341 14.0340 14.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="27">2.298197 -1.080709 -1.198771 -1.064328 -1.085959 -0.698511 -1.075346 -1.064325 2.315020 2.297891 2.298390 2.297722 2.318908 -1.099032 -1.080946 -1.075380 -1.075306 -1.085780 -1.101537 -1.080289 -1.080483 -1.085925 -1.075226 -0.699222 -1.085973 0.032782 0.034139</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="27">1.827609 -0.927460 -0.485386 -0.902827 -0.932382 -0.879355 -1.001677 -0.902995 1.811206 1.827618 1.827835 1.827569 1.829929 -1.042330 -0.928109 -1.001599 -1.001416 -0.931738 -1.048855 -0.927322 -0.927454 -0.931937 -1.001226 -0.879032 -0.932087 0.315663 0.317757</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="27">1.897859 -1.004152 -0.628245 -0.955539 -0.988293 -0.897727 -0.970408 -0.956091 1.910075 1.906688 1.899945 1.895474 1.928773 -1.001244 -0.999112 -0.966352 -0.965647 -0.989487 -1.000814 -0.999043 -1.006883 -0.992429 -0.968785 -0.888693 -0.991636 0.360291 0.371474</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-114.40362128 -54.91293576 -102.02837958</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">162.82938713</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-160.28969878 -231.01127864 -460.51460254 226.14608005 -221.19417466 -65.85638127</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-175.0754</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">212.9871</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-5.6001</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-227.0213</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-52.9787</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-247.6884</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:08  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:08  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:09  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:10  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:11  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 21:20:12  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.10238117</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.10238155</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
