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                  <bond atomRefs2="a68 a63" order="S"/>
                  <bond atomRefs2="a91 a63" order="S"/>
                  <bond atomRefs2="a93 a63" order="S"/>
                  <bond atomRefs2="a105 a63" order="S"/>
                  <bond atomRefs2="a68 a64" order="S"/>
                  <bond atomRefs2="a99 a64" order="S"/>
                  <bond atomRefs2="a96 a65" order="S"/>
                  <bond atomRefs2="a67 a66" order="S"/>
                  <bond atomRefs2="a78 a66" order="S"/>
                  <bond atomRefs2="a94 a67" order="S"/>
                  <bond atomRefs2="a97 a67" order="S"/>
                  <bond atomRefs2="a81 a69" order="S"/>
                  <bond atomRefs2="a83 a69" order="S"/>
                  <bond atomRefs2="a84 a69" order="S"/>
                  <bond atomRefs2="a92 a69" order="S"/>
                  <bond atomRefs2="a79 a70" order="S"/>
                  <bond atomRefs2="a87 a70" order="S"/>
                  <bond atomRefs2="a90 a70" order="S"/>
                  <bond atomRefs2="a92 a70" order="S"/>
                  <bond atomRefs2="a80 a71" order="S"/>
                  <bond atomRefs2="a81 a71" order="S"/>
                  <bond atomRefs2="a82 a71" order="S"/>
                  <bond atomRefs2="a85 a71" order="S"/>
                  <bond atomRefs2="a91 a71" order="S"/>
                  <bond atomRefs2="a104 a73" order="S"/>
                  <bond atomRefs2="a103 a74" order="S"/>
                  <bond atomRefs2="a80 a77" order="S"/>
                  <bond atomRefs2="a83 a77" order="S"/>
                  <bond atomRefs2="a98 a77" order="S"/>
                  <bond atomRefs2="a99 a77" order="S"/>
                  <bond atomRefs2="a101 a77" order="S"/>
                  <bond atomRefs2="a79 a78" order="S"/>
                  <bond atomRefs2="a84 a78" order="S"/>
                  <bond atomRefs2="a88 a78" order="S"/>
                  <bond atomRefs2="a89 a78" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a101 a86" order="S"/>
                  <bond atomRefs2="a96 a95" order="S"/>
                  <bond atomRefs2="a102 a96" order="S"/>
               </bondArray>
               <formula concise="H2O79P2Tc4W20"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">5398.580018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2O4P.2H2O.69O.4Tc.20W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;/p-2/rHO40PTc2W10.HO39PTc2W10/c1-41(2,3)16-43(5)21-48(10)27-44(6)17-42(4)18-45(7,25-44)28-49(11,22-43,35-48)39-53(15,32-45)34-47(9,20-42)26-46(8,19-42)29-50(12,23-43,36-51(13,24-43,30-47)40-53)38-52(14,31-44,33-46)37-48;1-40(2,3)15-42(4)20-47(9)26-43(5)16-41-17-44(6,24-43)27-48(10,21-42,34-47)38-52(14,31-44)33-46(8,19-41)25-45(7,18-41)28-49(11,22-42,35-50(12,23-42,29-46)39-52)37-51(13,30-43,32-45)36-47/h5H;4H">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Unrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">3493.29107406</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">10131.06295445</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Water</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="12061" startLine="12060"/>
                  <list cmlx:templateRef="spin" endLine="12065" startLine="12063">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">UNrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="12074" startLine="12067">
                     <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>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EngineRestart /home/fhosseini/Tc_keggin/Keggin_Dimer/KegDim1/0singlepoint/re_calc/6/singlepoint_SP6/H2P2Tc4W20O79_Singlepoint_SP6.results/adf.rkf</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Constraints</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atom 6</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atom 7</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 5.986921387872699 3.578317669869149 -0.05082047493337741 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 7.878239681695482 1.749008244346414 2.643975607421262 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 4.190557295886985 1.876056634309377 -2.543198604591031 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 7.74767405012371 1.85061681590191 -2.523756664801768 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 4.083823407055797 1.739324548762471 2.607117515871365 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -11.34010283281711 -0.01683279271538409 -0.1570340938274557 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 11.37029715838524 -0.01683279271538409 -0.1570340938274557 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 9.399754961862184 -0.0105004140732839 0.1953430992009055 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.70181550020714 0.008318633628998904 0.8718370179079074 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 2.484825323869411 0.01059807792446954 0.1257729334612459 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.648025120385747 3.453808294933737 -1.557471622829232 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 6.010675051869852 -0.0004963425814222063 0.07112978991024675 adf.R=2.13</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Core Small</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    SpinPolarization 6</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Hybrid PBE0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Unrestricted Yes</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Solvation</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Surf Delley</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Solv name=Water cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
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                     <scalar dataType="xsd:integer" dictRef="a:spinPolarization">6</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a98 a77" order="S"/>
                  <bond atomRefs2="a99 a77" order="S"/>
                  <bond atomRefs2="a101 a77" order="S"/>
                  <bond atomRefs2="a79 a78" order="S"/>
                  <bond atomRefs2="a84 a78" order="S"/>
                  <bond atomRefs2="a88 a78" order="S"/>
                  <bond atomRefs2="a89 a78" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a101 a86" order="S"/>
                  <bond atomRefs2="a96 a95" order="S"/>
                  <bond atomRefs2="a102 a96" order="S"/>
               </bondArray>
               <formula concise="H2O79P2Tc4W20"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">5398.580018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2O4P.2H2O.69O.4Tc.20W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;/p-2/rHO40PTc2W10.HO39PTc2W10/c1-41(2,3)16-43(5)21-48(10)27-44(6)17-42(4)18-45(7,25-44)28-49(11,22-43,35-48)39-53(15,32-45)34-47(9,20-42)26-46(8,19-42)29-50(12,23-43,36-51(13,24-43,30-47)40-53)38-52(14,31-44,33-46)37-48;1-40(2,3)15-42(4)20-47(9)26-43(5)16-41-17-44(6,24-43)27-48(10,21-42,34-47)38-52(14,31-44)33-46(8,19-41)25-45(7,18-41)28-49(11,22-42,35-50(12,23-42,29-46)39-52)37-51(13,30-43,32-45)36-47/h5H;4H">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>2471487.76233100</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>42376.02833600</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>2520998.49984789</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges.spin" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spin">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">2.634665 2.603888 2.620468 2.601912 2.618891 -0.802153 -0.810614 2.567162 -1.101992 2.354981 -1.015862 2.049273 -1.035231 -1.031020 -1.037390 -1.042545 -1.026578 -1.037019 -0.909153 -1.029562 -1.027086 -1.024978 -1.156346 -1.118310 -1.043596 -1.101861 -1.222904 -1.125526 -1.152846 -0.919910 -1.118134 -0.912068 -1.211636 -1.055634 -0.896575 -0.900108 -0.912120 -0.894571 -1.123181 -1.056183 -1.023057 -1.118648 -0.894600 -1.112598 -1.109570 -0.874378 -1.105585 -1.041800 -1.036706 -1.025768 -0.874346 -0.905937 -1.041960 -1.029928 -1.026202 -0.919263 -0.917633 -0.896252 -0.923388 2.637361 2.624295 2.572513 2.604086 2.619714 -1.055660 -1.031311 2.607721 -1.030158 2.637332 2.624274 2.604019 2.620322 2.589733 2.614629 2.601033 2.462310 2.619716 2.607626 -1.027904 -1.030159 -1.014585 -0.902206 -1.015905 -1.023113 -1.112498 2.706345 -1.109543 -1.105509 -0.894725 -1.019944 -1.037544 -1.023283 -0.902201 -0.894721 -1.055665 2.052347 -1.027898 -0.900163 -1.029240 -1.023225 -1.122997 -1.121347 -1.163015 -1.131036 -1.014569 0.042946 0.050877</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">2.033798 2.020456 2.043226 2.023614 2.042719 -0.982957 -0.985470 1.715373 -0.813185 1.704382 -0.832989 1.638537 -0.756608 -0.862584 -0.851639 -0.865663 -0.835629 -0.774567 -0.815005 -0.781755 -0.843567 -0.771053 -0.931339 -0.902606 -0.784192 -0.798884 -1.038608 -0.797068 -0.968038 -0.826031 -0.855252 -0.815406 -1.006270 -0.748824 -0.807578 -0.803434 -0.813525 -0.794731 -0.885113 -0.749887 -0.772375 -0.854479 -0.794719 -0.840117 -0.915313 -0.780419 -0.896200 -0.778903 -0.851785 -0.838618 -0.780356 -0.810554 -0.797332 -0.845457 -0.781666 -0.825802 -0.821706 -0.806938 -0.830267 2.035959 2.030769 1.726100 2.022881 2.032438 -0.759721 -0.849529 2.027161 -0.845499 2.035899 2.030670 2.022728 2.027489 2.011206 2.041614 2.023176 1.942417 2.032368 2.027033 -0.754075 -0.845476 -0.836628 -0.802872 -0.833070 -0.772537 -0.839399 2.004951 -0.915228 -0.895834 -0.792525 -0.840539 -0.781949 -0.770178 -0.802887 -0.792512 -0.759658 1.626564 -0.754125 -0.803494 -0.773116 -0.770078 -0.884718 -0.804365 -0.933570 -0.909219 -0.836589 0.368538 0.389793</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">2.147342 2.139564 2.156116 2.139986 2.147325 -0.978809 -0.963464 1.874777 -0.874435 1.790769 -0.874329 1.595786 -0.857115 -0.910462 -0.901537 -0.912172 -0.881806 -0.880463 -0.773150 -0.865779 -0.888505 -0.852358 -0.966394 -0.962450 -0.882072 -0.859517 -1.066954 -0.846633 -0.965276 -0.785441 -0.934439 -0.778668 -1.017621 -0.829369 -0.766654 -0.763615 -0.779743 -0.760243 -0.939418 -0.828333 -0.859550 -0.935459 -0.760162 -0.951102 -0.928584 -0.739907 -0.928782 -0.873715 -0.900257 -0.882880 -0.739855 -0.768117 -0.884175 -0.891809 -0.863614 -0.785210 -0.785366 -0.764913 -0.795784 2.149378 2.140325 1.921120 2.139481 2.147573 -0.827982 -0.907449 2.136193 -0.894719 2.149359 2.140267 2.139291 2.140822 2.132526 2.155082 2.139874 2.050464 2.147490 2.136056 -0.849649 -0.894652 -0.879875 -0.761654 -0.874429 -0.859773 -0.950574 2.103029 -0.928745 -0.928355 -0.756337 -0.892841 -0.873604 -0.857132 -0.761686 -0.756315 -0.828109 1.588426 -0.849752 -0.763753 -0.873542 -0.856966 -0.939067 -0.860176 -0.973764 -0.979377 -0.879763 0.388639 0.409443</array>
                  </list>
               </module>
               <module cmlx:templateRef="spin.density" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spinDensity">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">-0.007192 -0.023658 0.020094 -0.017650 -0.013497 -0.138134 0.138983 1.646121 0.026567 3.112597 0.004912 0.008057 -0.002612 -0.004705 -0.002177 -0.011848 0.000611 0.014335 0.014687 -0.000376 0.001486 -0.003725 0.112443 0.043293 -0.008239 0.091132 0.550868 0.048464 0.075071 0.015195 0.062095 0.004968 0.113895 0.000453 0.000244 0.009692 0.007910 0.004078 0.073665 0.000461 0.001323 0.062402 0.004096 -0.063129 0.073135 -0.000448 -0.057390 -0.027747 -0.008280 -0.000282 -0.000447 0.016201 -0.038480 -0.004538 -0.012875 0.015300 0.007622 0.002105 0.029064 0.011738 0.016059 -1.641797 0.018296 0.019188 -0.000292 0.009421 0.014660 0.005076 0.011759 0.016052 0.018494 -0.061970 -0.068616 -0.001736 -0.020185 -0.553388 0.019170 0.014813 0.003122 0.005106 0.001288 -0.014651 0.004939 0.001324 -0.063192 2.005133 0.073100 -0.057344 -0.005621 0.020471 0.010591 0.003364 -0.014643 -0.005647 -0.000294 -0.000884 0.003112 0.009667 0.020980 0.003349 0.073699 -0.042754 0.123779 0.050512 0.001284 0.013100 -0.015827</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">-0.006633 -0.016285 0.016303 -0.011959 -0.015286 -0.206355 0.206647 1.265312 0.062094 2.691133 0.006435 0.002444 -0.009293 -0.019128 -0.003952 -0.010926 -0.000428 0.016428 0.016172 0.001482 0.001132 -0.004163 0.226488 0.090782 -0.004289 0.075973 0.675384 0.079760 0.182637 0.014747 0.115228 0.003177 0.218377 0.000296 -0.000274 0.010784 0.005173 0.004628 0.126144 -0.000835 -0.001588 0.114402 0.004632 -0.109048 0.121964 0.000171 -0.110498 -0.048747 -0.010150 -0.003953 0.000169 0.016724 -0.035539 -0.005731 -0.029980 0.014575 0.003082 -0.001447 0.000769 0.009953 0.019238 -1.268640 0.013151 0.019162 -0.000089 0.004543 0.006615 0.005390 0.009974 0.019247 0.013323 -0.053679 -0.055834 -0.002314 -0.014464 -0.472674 0.019157 0.006755 0.003018 0.005422 0.001075 -0.013743 0.006463 -0.001570 -0.108958 1.655292 0.122016 -0.110298 -0.004729 0.023377 0.007232 0.007579 -0.013747 -0.004765 -0.000098 -0.000645 0.003005 0.010769 0.023362 0.007558 0.126182 -0.080491 0.234426 0.096478 0.001061 0.044568 -0.043818</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">-0.005117 -0.015997 0.010911 -0.013652 -0.015568 -0.206442 0.200834 1.267002 0.053808 2.726084 0.007522 0.010215 -0.007706 -0.022110 -0.005116 -0.013666 -0.003055 0.013335 0.012870 0.005038 0.001559 -0.003667 0.216193 0.094420 -0.008307 0.094861 0.696095 0.077885 0.154215 0.014546 0.125103 0.002729 0.184606 0.003073 0.000157 0.009619 0.002468 0.003101 0.127865 0.003157 -0.002843 0.123046 0.003104 -0.109620 0.127143 -0.000261 -0.123321 -0.049475 -0.011670 -0.006877 -0.000260 0.013582 -0.036188 -0.005400 -0.030319 0.014593 0.003744 0.000833 0.002920 0.009444 0.017804 -1.277876 0.013933 0.017213 -0.002332 0.010372 0.010496 0.004904 0.009458 0.017832 0.014091 -0.050913 -0.054616 -0.007800 -0.015827 -0.478086 0.017227 0.010588 0.004107 0.004934 0.000571 -0.013182 0.007563 -0.002898 -0.109298 1.666548 0.127007 -0.122910 -0.003418 0.022967 0.010288 0.010464 -0.013189 -0.003443 -0.002331 -0.002648 0.004101 0.009620 0.023733 0.010396 0.127832 -0.069444 0.226031 0.099214 0.000575 0.040764 -0.031467</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-855.839484</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1072.089006</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-58.820518</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1205.530734</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-174.419625</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1222.521367</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="107">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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="107">2.71959349 2.61637758 2.68533082 2.65948360 2.64330910 -0.90457015 -0.90719339 2.04412619 -1.12932651 1.81568982 -1.07580944 2.64047934 -1.06577839 -1.07286055 -1.09245822 -1.08583670 -1.08258259 -1.06444547 -0.90958181 -1.05840846 -1.08403801 -1.05337117 -1.07111938 -1.03799373 -1.07057053 -1.11508591 -0.90479554 -1.17352525 -1.07713982 -0.91989352 -1.02379621 -0.91489442 -1.09435821 -1.12828209 -0.90236109 -0.90205637 -0.91553407 -0.90091592 -1.04428785 -1.12893056 -1.05750061 -1.02174379 -0.90096300 -1.02304465 -1.04721150 -0.88405983 -1.02641886 -1.06034334 -1.09015311 -1.07985327 -0.88404488 -0.90740086 -1.06584104 -1.08671965 -1.04794792 -0.91936830 -0.91918311 -0.90246781 -0.93061344 2.72647827 2.66964586 2.06671330 2.67127107 2.69341084 -1.13068616 -1.08138392 2.63592835 -1.08990655 2.72644994 2.66970546 2.67122744 2.69504803 2.59470253 2.67537468 2.65783034 2.44769035 2.69326643 2.63588512 -1.06210916 -1.08993525 -1.07453796 -0.90518974 -1.07582020 -1.05751328 -1.02303641 2.03663055 -1.04714422 -1.02624021 -0.90166423 -1.07585217 -1.06860134 -1.05835239 -0.90517051 -0.90165060 -1.13066732 2.63740038 -1.06208196 -0.90207060 -1.06424463 -1.05831782 -1.04407959 -1.16726474 -1.07230861 -1.04749649 -1.07454763 0.26585745 0.26964764</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">-0.00930468 -0.03223773 0.02476487 -0.02498378 -0.01701337 -0.05995310 0.06234744 1.96713296 -0.00557372 3.59340563 0.00275575 0.01871435 0.00235748 0.02892987 -0.00102955 -0.00533209 -0.00041393 0.01436137 0.01420773 0.00265426 0.00419892 -0.00428684 0.00381791 0.00214049 -0.00624575 0.03503470 0.46830514 -0.00370539 -0.01627276 0.01628863 0.01267232 0.00634393 0.04439541 0.00019756 0.00064275 0.00824974 0.00907692 0.00291077 0.00123757 0.00036924 -0.00140554 0.01430556 0.00293205 -0.01385513 0.00796951 -0.00103421 -0.01573549 0.01142038 -0.00597094 0.00536756 -0.00103260 0.01679592 -0.03205957 -0.00065145 0.02310884 0.01654719 0.01112709 0.00517584 0.05454380 0.01554851 0.01945290 -1.96029178 0.02489273 0.02318610 -0.00038557 0.00798691 0.02088849 0.00435854 0.01557784 0.01947759 0.02515854 -0.08140764 -0.08988088 -0.00389710 -0.02746838 -0.70512437 0.02319190 0.02107204 0.00257529 0.00438129 -0.00150884 -0.01583246 0.00278232 -0.00141474 -0.01393645 2.35992753 0.00793680 -0.01575858 -0.00650111 0.02031518 0.00848778 0.00140929 -0.01581663 -0.00652247 -0.00038721 -0.00188144 0.00256953 0.00822430 0.02006127 0.00139652 0.00125469 0.00443871 0.01893131 0.01001304 -0.00149966 0.00716092 -0.01185241</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.44352449 0.77240235 2.08600304</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">2.224413</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1783.63377632 7.71407883 12.66500564 913.10230264 1.56050450 870.53147368</array>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">12.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2expected">15.00186260</scalar>
               </module>
               <module cmlx:templateRef="orbital.energies.spin.zora"
                       dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5226">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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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                     <array dataType="xsd:string" dictRef="cc:spin" size="5226">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B</array>
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-1222.521367</scalar>
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                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00105138060040</scalar>
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               <module cmlx:templateRef="mulliken">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="107">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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
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                        <array dataType="xsd:string" dictRef="a:spin" size="214">A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B</array>
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                        <array dataType="xsd:double" dictRef="a:orbitalP" size="214">3.0326 3.0327 3.0455 3.0470 3.0388 3.0366 3.0364 3.0377 3.0441 3.0444 2.4654 2.5181 2.5227 2.4663 3.0347 2.9980 2.5888 2.5959 3.0922 3.0095 2.5499 2.5473 3.5697 3.5560 2.5514 2.5487 2.5613 2.5307 2.5589 2.5597 2.5537 2.5584 2.5529 2.5534 2.5565 2.5425 2.4585 2.4444 2.5468 2.5440 2.5553 2.5510 2.5399 2.5444 2.5465 2.5464 2.5263 2.5240 2.5491 2.5550 2.5997 2.5734 2.6856 2.2258 2.6064 2.6133 2.5387 2.5575 2.4657 2.4495 2.5239 2.5125 2.4576 2.4513 2.5791 2.5367 2.5919 2.5917 2.4474 2.4467 2.4509 2.4427 2.4594 2.4505 2.4473 2.4444 2.5302 2.5318 2.5924 2.5920 2.5438 2.5453 2.5234 2.5103 2.4473 2.4444 2.5110 2.5238 2.5323 2.5258 2.4353 2.4364 2.5093 2.5250 2.5527 2.5388 2.5554 2.5610 2.5541 2.5484 2.4353 2.4363 2.4584 2.4417 2.5345 2.5657 2.5545 2.5549 2.5496 2.5247 2.4655 2.4491 2.4625 2.4515 2.4495 2.4444 2.4897 2.4355 3.0331 3.0322 3.0425 3.0416 3.0022 3.0395 3.0365 3.0352 3.0359 3.0349 2.5930 2.5934 2.5571 2.5493 3.0437 3.0430 2.5593 2.5551 3.0331 3.0322 3.0424 3.0416 3.0365 3.0352 3.0330 3.0372 3.0458 3.0503 3.0388 3.0374 3.0362 3.0375 3.0368 3.0554 3.0358 3.0349 3.0437 3.0429 2.5488 2.5461 2.5593 2.5551 2.5465 2.5482 2.4408 2.4566 2.5499 2.5473 2.5438 2.5454 2.5109 2.5238 3.0657 3.0351 2.5323 2.5257 2.5092 2.5249 2.4428 2.4492 2.5586 2.5387 2.5547 2.5466 2.5457 2.5445 2.4408 2.4565 2.4428 2.4492 2.5930 2.5933 3.5655 3.5670 2.5488 2.5461 2.4510 2.4428 2.5583 2.5387 2.5457 2.5445 2.5301 2.5316 2.6113 2.6044 2.5543 2.5392 2.5361 2.5261 2.5465 2.5482 0.0571 0.0564 0.0556 0.0570</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="214">1.5614 1.5702 1.5799 1.6092 1.5879 1.5652 1.5768 1.5993 1.5773 1.5937 0.0144 0.0193 0.0189 0.0144 3.4239 1.5290 0.0212 0.0196 4.1738 0.7866 0.0158 0.0156 0.4252 0.4227 0.0138 0.0144 0.0151 0.0189 0.0144 0.0146 0.0149 0.0156 0.0154 0.0153 0.0145 0.0145 0.0182 0.0185 0.0146 0.0150 0.0156 0.0159 0.0150 0.0148 0.0190 0.0127 0.0191 0.0181 0.0147 0.0148 0.0220 0.0190 0.0118 0.0142 0.0233 0.0196 0.0180 0.0137 0.0180 0.0182 0.0207 0.0183 0.0183 0.0184 0.0175 0.0162 0.0199 0.0199 0.0185 0.0185 0.0185 0.0186 0.0181 0.0183 0.0186 0.0187 0.0198 0.0146 0.0198 0.0198 0.0151 0.0148 0.0209 0.0186 0.0186 0.0187 0.0187 0.0210 0.0192 0.0156 0.0191 0.0191 0.0188 0.0197 0.0135 0.0182 0.0145 0.0147 0.0155 0.0163 0.0191 0.0191 0.0183 0.0186 0.0144 0.0150 0.0155 0.0159 0.0148 0.0194 0.0180 0.0183 0.0181 0.0183 0.0185 0.0186 0.0179 0.0191 1.5701 1.5559 1.5863 1.5680 1.5207 3.4091 1.5956 1.5730 1.5869 1.5646 0.0201 0.0201 0.0151 0.0152 1.5981 1.5792 0.0146 0.0146 1.5701 1.5559 1.5864 1.5680 1.5957 1.5730 1.5363 1.6110 1.5604 1.6433 1.5790 1.5828 1.5763 1.6014 1.3458 2.0093 1.5869 1.5647 1.5982 1.5791 0.0142 0.0142 0.0146 0.0146 0.0163 0.0159 0.0186 0.0184 0.0158 0.0156 0.0151 0.0148 0.0187 0.0210 3.5746 1.2895 0.0192 0.0156 0.0188 0.0197 0.0188 0.0187 0.0156 0.0156 0.0149 0.0148 0.0148 0.0146 0.0186 0.0184 0.0188 0.0187 0.0201 0.0201 0.4222 0.4225 0.0142 0.0142 0.0185 0.0186 0.0147 0.0147 0.0149 0.0146 0.0198 0.0146 0.0193 0.0224 0.0193 0.0135 0.0187 0.0179 0.0163 0.0159 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="214">7.0171 7.0171 7.0166 7.0167 7.0170 7.0168 7.0168 7.0167 7.0169 7.0169 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7.0170 7.0170 7.0170 7.0169 0.0000 0.0000 7.0166 7.0167 7.0170 7.0168 0.0000 0.0000 0.0000 0.0000 7.0167 7.0167 0.0000 0.0000 7.0170 7.0170 7.0170 7.0169 7.0166 7.0167 7.0168 7.0169 7.0164 7.0166 7.0169 7.0167 7.0167 7.0166 7.0136 7.0135 7.0170 7.0168 7.0167 7.0167 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 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 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 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 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.379</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">324</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">11.68 9.67 9.08 9.04 8.28 7.25 4.88 4.41 4.39 4.39 4.30 4.29 4.26 4.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 3 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:x P:y P:y S S P:z S S S S P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 3.851 -15.731 -10.027 -26.921 -26.921 -26.921 -26.921 -10.027 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 0.00 2.00 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">96 23 90 72 105 105 96 23 72 90 96 72 90 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O P P O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">325</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">13.05 8.78 8.66 8.65 8.11 7.35 4.74 4.65 4.42 4.32 4.31 4.31 4.18 4.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 3 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:x P:y P:y S S P:z P:z S S S S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 3.851 -15.731 -10.027 -10.027 -26.921 -26.921 -26.921 -26.921 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 0.00 2.00 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">40 38 46 52 104 104 40 38 38 52 46 40 52 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O P P O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">326</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">24.49 10.43 9.15 5.73 5.73 4.55 3.83 3.83 3.10 3.08 2.45 1.42 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 2 1 1 3 2 1 3 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:z P:z P:y P:y P:x P:x P:x P:x P:z S P:z D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -10.027 -5.665 -10.027 -10.027 2.733 -5.665 -26.921 2.733 -6.750</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.00 1.00 2.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">96 96 23 90 72 105 72 90 105 105 96 105 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O O O P O O P P O P Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.066</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">327</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">24.11 10.32 10.25 6.36 5.46 4.48 2.64 2.55 2.40 2.00 2.00 1.96 1.51 1.36 1.09 1.09 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 2 1 2 1 3 1 1 1 3 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:y P:y P:z P:z P:z P:x S P:z P:x P:x P:x P:x D:xz P:z D:yz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -5.665 -10.027 -5.665 -26.921 2.733 -10.027 -10.027 -10.027 2.733 -6.750 -10.027 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.33 1.33 1.33 1.33 1.00 1.33 1.00 2.00 0.00 1.33 1.33 1.33 0.00 1.00 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">23 72 90 23 105 96 105 23 105 90 72 96 105 103 85 7 12</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O P O P O P O O O P Tc O W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.026</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">328</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">14.29 14.23 9.62 9.49 8.49 6.19 6.04 3.20 1.88 1.87 1.52 1.52 1.15 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 2 1 1 3 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:z P:z P:y P:y P:y P:y P:y P:y S S D:yz D:yz P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -5.665 -10.027 -10.027 2.733 -26.921 -26.921 -4.411 -4.411 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.00 2.00 2.00 0.80 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">72 90 90 72 105 96 23 105 90 72 6 11 74 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O P O O P O O W W O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">329</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">25.73 8.60 8.24 6.62 6.61 3.86 3.83 2.85 2.72 2.63 2.51 1.95 1.76</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 2 2 1 1 1 3 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:y P:y P:z P:z P:z P:x D:xz P:x P:x P:x S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -10.027 -5.665 -5.665 -6.750 -10.027 -10.027 2.733 -26.921 2.733</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 0.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">40 52 46 38 40 104 104 100 52 46 104 40 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O O O P P Tc O O P O P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">330</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">22.23 10.49 9.94 7.12 5.00 4.40 3.27 2.84 2.82 2.73 1.97 1.93 1.73 1.31 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 2 2 1 1 1 3 3 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:y P:z P:z P:y P:z P:x P:x S P:x P:z P:x D:yz P:z D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -10.027 -5.665 -5.665 -10.027 -26.921 -10.027 2.733 2.733 -4.411 -10.027 -6.750</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 2.00 1.33 0.00 0.00 0.80 1.33 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">38 46 38 40 52 104 104 46 38 52 104 104 5 26 101</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O P P O O O P P W O Tc</array>
                     </list>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.328</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 3 3 2 1 2 2</array>
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                        <array dataType="xsd:double"
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                               size="25"
                               units="nonsi:electronvolt">-4.411 -4.411 -5.665 -10.027 -6.750 -10.027 -10.027 -4.411 -4.411 -10.027 -10.027 -4.411 -4.411 -4.411 1.722 -4.411 1.722 -4.411 -4.411 1.722 1.722 10.785 -4.411 0.156 0.156</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 1.00 1.33 1.00 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">W W P O Tc O O W W O O W W W W W W W W W W O W W W</array>
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                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.408</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">683</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-6.581 -5.732 -5.732 1.164 1.164 4.546 -5.732 3.073 10.785 -6.750 -4.411 43.500 10.785 -4.411 -10.027 -6.402 -6.402 -0.512 -4.411 -6.402 -6.402 1.722 -4.411 -6.750 1.722</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">H Tc Tc Tc Tc Tc Tc H O Tc W H O W O W W Tc W W W W W Tc W</array>
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                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.420</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">684</scalar>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">D:yz D:yz P:y D:yz D:xz P:y P:y D:xz P:z P:y S P:z S D:xz D:z2 D:yz D:yz S D:yz D:yz D:z2 P:y D:xz D:xz P:y D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-4.411 -4.411 -10.027 -6.750 -4.411 -5.665 -10.027 -4.411 -10.027 -10.027 1.722 -10.027 1.722 -4.411 -4.411 -6.750 -4.411 1.722 -4.411 -4.411 -4.411 -10.027 -4.411 -4.411 10.785 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.80 0.80 1.33 1.00 0.80 1.00 1.33 0.80 1.33 1.33 0.00 1.33 0.00 0.80 0.80 1.00 0.80 0.00 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.80</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">W W O Tc W P O W O O W O W W W Tc W W W W W O W W O W</array>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">685</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">22.23 19.38 9.70 6.35 4.74 -3.04 -2.98 2.25 2.12 1.86 1.69 -1.65 1.65 1.65 -1.65 -1.56 1.44 -1.37 1.33 1.32 1.21 -1.16 -1.14 1.12 1.12 1.10 1.10 -1.08 -1.06 1.02</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S D:xz D:xz S D:x2-y2 S D:x2-y2 D:x2-y2 S S S D:x2-y2 S D:xz D:xz S S D:x2-y2 P:x D:xz S S S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.732 -5.732 1.164 1.164 -6.581 -6.402 -6.402 -4.411 -4.411 -5.732 -4.411 1.722 -4.411 -4.411 -6.402 1.722 12.074 4.546 1.164 -4.411 -4.411 -6.402 1.722 -4.411 -0.512 -4.411 -6.402 1.722 -6.402 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 0.00 0.00 1.00 2.00 2.00 0.80 0.80 2.00 0.80 0.00 0.80 0.80 2.00 0.00 0.00 0.00 0.00 0.80 0.80 2.00 0.00 0.80 0.00 0.80 2.00 0.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">103 101 103 101 106 7 12 19 9 100 12 9 7 14 16 19 101 100 100 17 7 3 18 9 103 12 17 3 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">Tc Tc Tc Tc H W W W W Tc W W W W W W Tc Tc Tc W W W W W Tc W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">686</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">3.83 3.51 3.28 3.26 3.23 3.10 2.88 2.88 2.86 2.81 2.79 2.73 2.73 2.58 2.54 1.75 1.72 1.63 1.57 1.36 1.21 1.19 1.19 1.17 1.15 1.14 1.14 1.13 1.10 1.09 1.07 1.05 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">2 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 3 1 1 1 1 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z S D:xz D:yz D:xz D:yz S D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:xz D:xz S D:xz D:xz P:y P:y D:xz P:y D:xz P:z D:xz P:y D:x2-y2 D:x2-y2 P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.665 -5.732 -4.411 -4.411 -4.411 -4.411 1.164 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -5.732 -4.411 4.546 -10.027 -10.027 -4.411 -10.027 -4.411 2.733 -4.411 -10.027 -4.411 -4.411 -10.027 1.722</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">105 101 8 9 13 19 103 20 8 13 10 8 19 9 13 11 6 9 19 103 12 102 99 77 20 24 7 105 10 79 7 12 63 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">P Tc W W W W Tc W W W W W W W W W W W W Tc W Tc O O W O W P W O W W O W</array>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.582</scalar>
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                        <array dataType="xsd:double" dictRef="cc:percent" size="23">8.89 8.74 8.34 5.13 3.60 3.15 2.41 2.31 2.28 2.18 1.96 1.65 1.56 1.38 1.35 1.32 1.20 1.19 1.18 1.17 1.14 1.09 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">D:yz D:yz P:y D:yz D:xz P:y P:y D:xz P:z D:yz D:x2-y2 D:xy P:z S D:x2-y2 D:xz D:xz S P:y D:xy D:yz D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-4.411 -4.411 -5.665 -6.750 -4.411 -10.027 -10.027 -4.411 -10.027 -6.750 -4.411 -4.411 -10.027 1.722 -4.411 -4.411 -4.411 1.722 -10.027 -4.411 11.931 -4.411 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.80 0.80 1.00 1.00 0.80 1.33 1.33 0.80 1.33 1.00 0.80 0.80 1.33 0.00 0.80 0.80 0.80 0.00 1.33 0.80 0.00 0.80 1.33</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">W W P Tc W O O W O Tc W W O W W W W W O W P W O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">688</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">6.60 4.60 4.19 4.12 3.81 3.31 3.16 3.15 3.11 2.84 2.65 2.62 2.06 2.03 1.86 1.81 1.78 1.69 1.60 1.51 1.46 1.43 1.37 1.34 1.33 1.31 1.30 -1.11 -1.11 1.08 -1.06 -1.06 -1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">2 2 1 1 3 2 1 2 1 2 1 1 1 1 2 1 2 1 3 1 1 2 2 3 3 3 3 2 2 1 3 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:x D:x2-y2 D:x2-y2 S S D:xz S D:xz P:x D:x2-y2 D:x2-y2 D:xz D:xz D:xz D:yz D:xz D:yz S P:y P:y D:x2-y2 D:x2-y2 S S S S S S D:xz S S S D:xz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.665 -5.665 -4.411 -4.411 1.164 -5.732 -4.411 -15.731 -4.411 -0.512 -4.411 -4.411 -4.411 -4.411 4.727 -4.411 4.727 -4.411 3.851 -10.027 -10.027 4.727 4.727 1.722 1.722 1.722 1.722 -6.402 -6.402 -4.411 1.164 -6.402 -6.402 -4.411 -4.411</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">105 105 20 10 102 102 20 105 10 102 6 11 11 6 7 13 12 8 105 58 63 12 7 20 10 6 11 11 6 12 103 20 10 7 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">P P W W Tc Tc W P W Tc W W W W W W W W P O O W W W W W W W W W Tc W W W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
