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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</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">32.60000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">2.53000</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">5324.29282058</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18151.37179272</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Methanol</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Cu" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Copper</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="F" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Fluorine</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="470" startLine="468">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="474" startLine="472">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="495" startLine="476">
                     <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">GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Method FIRE</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">        H 4.12685439309555 -2.38756222718634 9.56595804482248 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.25749209801077 -1.33472317701131 7.89570871221147 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.36126691618679 -1.82116805334729 9.611198927958281 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.59192305099029 -3.03547642881636 8.31422026006865 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.79321916393612 -5.45455177112496 5.40716392361043 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.20197774600451 -5.07065653259466 3.63781961382059 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01260263231696 -6.74410872353229 4.92832209582293 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.33734253745093 -5.10233038307654 6.28614707428384 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.38941068164183 -6.37429931631053 3.19055674732511 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.48718814757446 -4.42397981786401 3.12356921539696 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29270420955249 -7.23654837699093 3.82666954153457 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.71484198605017 -7.39985432267052 5.44709297194541 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.81311499961102 -6.7383806050289 2.34373900535933 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.42868463361111 -8.65533645821667 3.43362254819455 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.28838581085696 -9.454227723146809 3.25244812195683 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.69479537848853 -9.25593860679651 3.33170477151088 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.40972537419309 -10.82865440888507 3.04460332876374 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.29761234359771 -8.99875295503195 3.30729162818137 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.81477127821913 -10.62743658108128 3.12084352770688 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.58868093462911 -8.63352918442952 3.40673524676154 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.67195733594865 -11.42237564847613 2.99768654269053 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.51404535156874 -11.4365800910426 2.90441778441618 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.80446242843203 -11.07751579247163 3.02615508630171 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.89281289856908 0.56110400360067 4.48562168247703 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.91540200747024 0.86116143015698 3.5205290623539 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.75379181330901 1.35164466309787 4.03557107948748 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.27467661874842 -0.0501858088272 3.02076933438832 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.50618372699978 1.55215910516202 2.76834675407464 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.92461425884682 9.561630308138909 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.608697948324391 0.05282066998972 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.98772176805597 0.05588334998912 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.94012409962237 -0.88938389982689 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.86834561846849 1.24784528975712 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.573607028331219 2.48082432951713 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00487163805263 2.48261343951678 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.72178792791309 1.25223991975626 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.85388342847131 3.71674381927657 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.561575888333561 4.94145948903819 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.994612528054629 4.94511741903747 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70862493791565 3.72509576927494 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.84741253847256 6.17822902879746 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.554757548334891 7.41404717855692 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00339491805292 7.42124936855552 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70434191791649 6.18612106879592 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.81371636847912 8.6076150383246 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.04633639901777 -13.54337951736389 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89217103943706 -7.39817210856001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.33320687915658 -12.30533407760487 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.74482816790861 8.62141200832192 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87906838943961 4.9002761390462 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05473827998935 -4.94740924903703 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.14245743958299 8.59148271832774 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.01857501980174 -12.34292537759755 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29452838916411 4.85875678905428 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16147315957929 3.68185143928336 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.26593924994824 9.553584058140469 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74050125985587 -3.72725729927452 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05556576998918 -2.4902002195153 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.80821097925876 -0.9198725798209501 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.27951116722061 7.4007866585595 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06116784687383 6.22243761878885 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.02394587921677 9.55763020813969 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.71591388986065 -1.27211139975239 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44234173874605 1.15934493977434 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0 0.0 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.39443946972858 0.04607193999103 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.31826394838092 9.57123177813704 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.724391609859 1.22076180976239 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16025885860631 -9.858295328081169 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47870902873897 -11.06970970784537 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.90472041943462 -12.30817003760432 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19644604957248 -13.54874799736285 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.85630898944404 7.38416430856273 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16993607957764 6.1559432988018 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01408028902405 1.19801942976681 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13094750861202 -0.01639394999681 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.2996896991631 2.43158327952671 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.19744321879372 -0.9136647498221599 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.226199168398839 -2.46333947952053 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.14759401860878 -4.93252653903992 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.73908795985614 -6.17768881879756 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.71403656947174 9.527107578145619 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47040948874059 -6.16469931880009 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87001760944137 2.43636858952578 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15382685958078 1.21201134976409 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.4760042687395 -8.61826949832253 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.81036193711729 8.35493086837378 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18832751957406 -8.627441568320741 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.97677754903131 3.6749630392847 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.02686445902156 -6.1667416287997 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.10405602842261 -0.91065662982275 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44433021874567 -1.26766019975326 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16453682860548 -12.33045398759998 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.249257058394351 -7.39104688856139 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.93251075748279 0.07361573998567 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16530426957854 8.58414842832917 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47995645873873 -13.5109963673702 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.33322899721016 0.10126521998029 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03377737902022 -8.621525608321891 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.49955099795635 -0.90418507982401 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32390657915839 -7.39486400856065 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.17764275762972 1.25329472975606 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.86409239749611 2.50277021951286 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.66804696753427 9.56934918813741 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.239490778396251 -4.92413318904156 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.3001342572166 2.52611114950831 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -15.01370202707771 1.30407015974617 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.96925912708636 6.2257841387882 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.88619304943823 -4.94525031903745 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18240874957521 -6.17290813879849 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.252188128393779 -9.85727267808136 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.12596290763978 8.621810228321831 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0734595599857 -12.3442235375973 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.14217183763663 3.72715047927454 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.23345304800814 9.58156047813503 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84459811749991 4.95646853903527 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.44085085757849 -0.89726921982535 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.88560592710264 -0.83995554983651 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.76262506985156 -13.52200157736806 0.0 region=Region_1 adf.R=2.00</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 269 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 271 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 272 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         264 273 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 274 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 275 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 276 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 277 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 278 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 279 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 280 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 281 1.0</scalar>
               <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">Constraints</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    FixedRegion Region_1</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Type DZP</scalar>
               <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">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        GGA BP86</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        DISPERSION Grimme3</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</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=Methanol 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">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
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                  <bond atomRefs2="a279 a268" order="S"/>
                  <bond atomRefs2="a280 a271" order="S"/>
                  <bond atomRefs2="a281 a271" order="S"/>
               </bondArray>
               <formula concise="C179H92CuF6N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">2459.649140</scalar>
               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>7688.63250900</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>51.05519000</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>7839.86092615</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="281">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
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                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1894.496235</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1625.276869</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">178.143294</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1876.247609</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.851681</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-16.216577</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1985.391939</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="281">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.05510900 0.13014386 0.04039821 0.04378518 -0.03125129 -0.04104146 -0.02230104 0.06329395 -0.03969110 0.09011745 -0.09688792 0.06867198 0.15667329 -0.09877168 -0.03885903 -0.04183194 -0.04585706 0.07799924 -0.03958137 0.08041684 -0.05983841 0.07728532 0.06622320 0.55125939 -0.21550853 0.15751406 0.14025881 0.15481471 0.08288919 -0.00792327 -0.00349416 0.15662195 -0.06502634 -0.02427353 -0.01340043 -0.06628151 -0.02660147 -0.00114399 -0.00357285 -0.00780947 -0.01500293 -0.06073828 -0.06209379 -0.00979018 -0.00819827 -0.08600681 -0.02978311 -0.01803750 -0.02539486 -0.06028848 -0.00624185 -0.00189461 0.06235994 -0.00705369 -0.02694803 0.08831618 -0.05209317 -0.01148130 0.08180934 -0.00802237 0.06180477 0.08246549 -0.06768765 -0.02141799 -0.05139883 -0.03719160 0.08275076 -0.03228443 0.00182981 -0.06733335 -0.01750044 -0.08273318 -0.02994309 -0.06571709 -0.06375615 -0.00046604 -0.06828398 0.08500893 0.07257152 0.00399420 -0.05779372 0.04634271 -0.05199784 -0.03154323 -0.02887795 -0.05333828 0.06165185 -0.02190841 -0.00731488 -0.01570059 0.08395527 -0.06755175 -0.01867171 0.07236092 -0.03247880 -0.00614032 -0.01373542 -0.01471958 -0.01135499 0.08407121 -0.00344014 -0.06456433 -0.02746747 0.05814279 0.07252362 -0.06724647 -0.01720520 -0.01369175 -0.01383045 -0.04069466 0.07132324 -0.00131585 -0.01569106 -0.00953154 0.08969803 -0.02200738 0.08915913 0.05279521 -0.01260222 0.08327911 -0.07084583 -0.01138985 -0.02356179 -0.00145151 -0.02761285 -0.02712499 -0.01844026 -0.08370469 -0.03479317 -0.01036148 -0.02673168 -0.02832692 0.01405798 -0.06960759 -0.06417485 -0.02100053 0.00049277 0.07163032 -0.00943520 -0.00481075 0.06110376 0.07005597 -0.02233118 -0.01403806 0.05801252 0.10144947 -0.05699855 -0.05706948 -0.06077334 -0.00397879 -0.00866336 -0.00739898 0.07195059 0.07047479 0.01044382 -0.05585476 0.06269044 -0.00022063 -0.00742470 -0.01161826 -0.02555031 -0.02944820 0.00176516 -0.06589128 -0.01716684 0.00005948 -0.02383838 -0.02680107 -0.02190695 -0.02905792 -0.06209606 -0.06229477 -0.02372540 -0.02765010 -0.01569782 -0.08085194 -0.00186862 -0.02259354 -0.01810559 -0.01311092 -0.01830951 -0.02534081 0.08163542 0.08229577 0.08977748 0.08800762 0.06312555 0.06339962 0.06288124 0.06326696 -0.09726873 -0.04772070 -0.04042999 -0.05949383 -0.04439246 -0.04110399 0.08794358 0.07664493 0.07999645 0.07708262 0.07775443 0.13732166 -0.09457642 -0.02371760 -0.01716682 -0.11432669 -0.04853265 -0.03678624 0.06917982 0.06726380 0.10474691 0.11662926 -0.09391523 -0.04277518 -0.04670264 0.15447154 -0.02154280 -0.02707586 0.11757750 -0.30338515 -0.63535653 -0.35658107 -0.18211909 0.19030196 -0.10365710 0.22512277 -0.08753141 -0.05173909 0.08710551 0.03501647 0.04092994 0.03519762 0.05713806 0.07097306 0.09338080 0.04410607 0.09755038 0.08772466 0.10395949 0.17128250 -0.64995252 0.09403977 -0.02783704 0.09136649 -0.70311638 0.44581492 1.34715710 -0.44860201 1.36426233 0.08232896 -0.45294458 -0.45398564 0.13603596 -0.45134306 -0.45068703 -0.45904843 0.12057655 -0.00468533 -0.02156103 -0.03164234 -0.34320285 -0.03592792 -0.33512864 -0.06584876 0.10593132 -0.08522953 0.20891078 -0.15216036 0.09818373 0.19450978 -0.07513539 -0.08861262 -0.10178188 0.10507186 0.08095687 0.04490962 0.12981685 0.10905677 0.11410596 0.03441877 0.05140502</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.76399719 -1.21598440 -0.53694552</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.329259</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">150.46674486 -46.68093921 -48.32119727 118.60998294 -19.37145832 -269.07672780</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2936">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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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
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                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.745</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">16</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
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                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">17</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">4.51 4.34 3.50 3.37 3.32 3.12 3.09 3.06 2.92 2.86 2.57 2.57 2.48 2.46 2.45 2.37 2.34 2.27 2.02 2.02 2.01 1.96 1.94 1.91 1.90 1.83 1.68 1.68 1.66 1.64 1.63 1.49 1.37 1.29 1.25 1.22 1.13 1.12 1.07 1.02</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.426</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
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