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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">5282.23573067</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">17908.21741807</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>
               <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 4.28033918939314 -2.21288615098517 9.681272008756791 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.37589649289541 -1.15339845007891 8.095215524538251 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.54712313416577 -1.50540795387656 9.83755530505162 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.66834485527186 -2.82967384217164 8.63679462722583 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.83659462105555 -5.47546752974092 5.54672383558995 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.15569075851777 -5.16024263510633 3.84683607267704 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.11807075592963 -6.73565555722134 5.02572739915194 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.3997731674718 -5.10418226059548 6.40593927614831 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.41583279612423 -6.43338043753423 3.34721115154619 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.38254543017102 -4.54678105647586 3.37856282281274 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.40227050618158 -7.24357425599644 3.92738351479022 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.88371130685905 -7.35490722574413 5.4974825016639 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.84464818559428 -6.80760270924947 2.49800368386022 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.65296780972883 -8.630657903127871 3.48403204055347 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.59121613365104 -9.53222591021475 3.30404700350558 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.96866736681141 -9.101117661815991 3.34288913714795 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.84255470937843 -10.8827563515113 3.0608568553332 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.5624129291568 -9.176563837185199 3.38770216819116 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.21800102888931 -10.44931005539572 3.09953719045005 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.79784975858129 -8.39415937278519 3.41218549916972 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.15619426075111 -11.34838322372984 2.97753936359548 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.0091472637364 -11.57244899862265 2.91381046452828 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.24500780867072 -10.79628649374626 2.97282119965708 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.98761204016272 0.49328683122389 4.69648001197046 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.1385354001305 0.7435425672728 3.86936125620206 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.70956187984991 1.57719197623679 4.30404718586124 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.78312153542756 -0.14609588420459 3.81280714440082 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.81514371306154 1.01865534561706 2.85374878454479 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>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.63105542968253 9.551081988140959 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.28259317722001 4.96764938903309 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31843654915945 -14.7475895671295 0.0 region=Region_1 adf.R=2.00</scalar>
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               <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">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>12066.07408200</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>77.17282300</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>12300.70474601</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 H C H H H H H H H 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">-1867.677253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1643.148510</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">125.233983</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1866.340064</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.878131</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-15.714798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1983.227754</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 H C H H H H H H H 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">0.05241856 0.13532730 0.03662340 0.03760608 -0.02968336 -0.04073739 -0.02206426 0.06102872 -0.03900041 0.08228177 -0.09761150 0.06918882 0.14292694 -0.09696105 -0.03983322 -0.03964782 -0.04582962 0.07469544 -0.03937064 0.08049478 -0.06202167 0.07662304 0.06249921 0.52160996 -0.19464636 0.17511455 0.11016457 0.15487911 0.08274041 -0.00864190 -0.00386668 0.15649654 -0.06232061 -0.02049135 -0.01509147 -0.06601662 -0.03090753 -0.00222698 -0.00355086 -0.00970045 -0.01440773 -0.05769274 -0.05999323 -0.00820463 -0.00737027 -0.08663820 -0.02713591 -0.01760057 -0.02639274 -0.06022540 -0.00684037 -0.00227145 0.06177639 -0.00723952 -0.02612635 0.08796411 -0.05190560 -0.01237562 0.08239381 -0.00895484 0.06195910 0.08218306 -0.06685731 -0.02232020 -0.05053911 -0.03715567 0.08266380 -0.02962296 0.00073044 -0.06697794 -0.01968387 -0.08246491 -0.02991532 -0.06514935 -0.06664374 -0.00092513 -0.06649898 0.08470722 0.07182525 0.00298461 -0.05789511 0.04597344 -0.05205871 -0.02849755 -0.03062784 -0.05095155 0.06198146 -0.02241927 -0.00775330 -0.01635859 0.08374548 -0.06773647 -0.01927526 0.07170622 -0.03284243 -0.00666305 -0.01687060 -0.01474754 -0.01127989 0.08380994 -0.00405338 -0.06386757 -0.02695784 0.05791549 0.07168964 -0.06752405 -0.01742880 -0.01442194 -0.01094655 -0.03659726 0.07092918 0.00040466 -0.01530534 -0.01313457 0.08961367 -0.02203941 0.08892022 0.05268743 -0.01235371 0.08303733 -0.07038150 -0.01010502 -0.01746360 -0.00363364 -0.02896697 -0.02437255 -0.01814889 -0.08389447 -0.03354342 -0.01047362 -0.02687789 -0.02526329 0.01438936 -0.06883167 -0.06138506 -0.02275073 0.00065342 0.07130808 -0.01183645 -0.00813519 0.06092494 0.06925381 -0.03761948 -0.01409346 0.05742015 0.10094211 -0.05780594 -0.05755569 -0.06017758 -0.00459647 -0.00931708 -0.00774521 0.07121778 0.07003016 0.00925036 -0.05627737 0.06287616 -0.00114973 -0.00815047 -0.01216773 -0.02285449 -0.02467657 0.00122197 -0.06450599 -0.01721970 -0.00016024 -0.02287397 -0.02625357 -0.01931562 -0.02913535 -0.06171701 -0.06209578 -0.02248664 -0.02798114 -0.01773035 -0.08088890 -0.00292888 -0.02209857 -0.01859768 -0.01226747 -0.01674851 -0.02287894 0.08100939 0.08174094 0.08918572 0.08760819 0.06332733 0.06259040 0.06244896 0.06286879 -0.09821118 -0.04013400 -0.04081379 -0.06101654 -0.04815648 -0.03997470 0.08041411 0.07135984 0.08212686 0.08028941 0.07510077 0.16195281 -0.09728458 -0.02435152 -0.02459254 -0.10964216 -0.06700662 -0.03170967 0.06707744 0.06667125 0.09826703 0.10490103 -0.10597312 -0.04493844 -0.04924276 0.14896689 -0.02458486 -0.04143103 0.10750850 -0.30401504 -0.63845744 -0.35123678 -0.16903945 0.19962444 -0.10764432 0.22719224 -0.08351988 -0.05456821 0.09038326 0.02989015 0.03497917 0.03030356 0.05182445 0.07240086 0.09467020 0.04284264 0.09505977 0.08001825 0.09360600 0.17626167 -0.66505498 0.17440625 -0.08107259 0.15334623 -0.71267510 0.42951680 -0.17019101 0.10349165 -0.10625970 0.08489505 0.08442278 0.07806995 0.06759405 0.10337370 0.08449403 0.03500181 0.14748826 -0.02106843 -0.04345199 -0.02917208 -0.34357678 -0.04566112 -0.33962762 -0.07137832 0.10309349 -0.08776677 0.21183806 -0.14527085 0.08826591 0.19809340 -0.07421518 -0.08792764 -0.10139829 0.09887049 0.07887327 0.04622619 0.13032093 0.10305005 0.10339406 0.03260660 0.04939333</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.74724719 0.40210306 0.71203261</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.817727</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">141.79749833 -24.55734712 -9.09377213 104.23057740 16.79943606 -246.02807573</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="2888">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"
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="43">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 S</array>
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                               dictRef="cc:energy"
                               size="43"
                               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 -14.091</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="43">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 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.374</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">12</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">32.13 25.59 11.73 9.23 9.19 7.03 2.30 2.09 2.03 1.76 1.75 1.72 -1.55 -1.35 -1.22 -1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S P:x P:y S S P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -7.381 -14.091 -14.091 11.972 11.972 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.00 0.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">280 279 103 89 100 98 104 105 280 279 88 90 100 98 99 99</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">N N C-1 C-1 C-1 C-1 C-1 C-1 N N C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">13</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.45 4.91 4.36 4.28 4.17 3.53 3.23 3.15 3.00 2.81 2.73 2.31 2.26 2.16 2.14 2.13 1.98 1.98 1.98 1.91 1.83 1.80 1.78 1.73 1.67 1.62 1.55 1.47 1.44 1.44 1.41 1.33 1.23 1.16 1.11 1.08 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">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="38"
                               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</array>
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                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.982</scalar>
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                               size="40"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 10.544 11.972 10.544 10.544 12.567 11.972 11.972 -4.834 10.544 -6.661 11.972 10.544 -6.661 11.972 -5.593 10.544</array>
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                     </list>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.023</scalar>
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                        <array dataType="xsd:double" dictRef="cc:percent" size="37">6.09 4.55 4.37 4.16 4.05 3.82 3.59 3.59 2.85 2.67 2.54 2.41 2.20 2.18 1.99 1.88 1.83 1.75 1.74 1.73 1.72 1.69 1.66 1.61 1.52 1.47 1.43 1.41 1.23 -1.20 1.16 1.15 1.12 1.11 1.06 1.05 -1.04</array>
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                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 12.567 -6.661 10.544 10.544 10.544 -6.661 -6.661 12.567</array>
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                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.076</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">497</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">7.49 6.84 6.09 5.34 5.31 4.90 4.43 3.36 3.18 3.10 2.83 2.83 2.51 2.48 2.46 2.00 1.92 1.82 -1.71 1.67 1.51 1.45 1.43 1.40 -1.37 -1.29 -1.25 -1.22 1.14 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S S S S S S S S S S S S S S S S S S S S S P:x S S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 12.567 10.544 10.544 -4.834 -6.661 -6.661 11.972 12.567 12.567 11.972 10.544 -6.661 10.544</array>
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                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
