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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">7.58000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">3.18000</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">5259.52062145</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18363.03891884</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Tetrahydrofuran</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <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-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="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 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>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="476" startLine="474">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="480" startLine="478">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="501" startLine="482">
                     <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">        C -7.41089694660228 4.72005988042351 3.66699211727942 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.81545393673411 5.5435943103452 4.6373663650364 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.50219117456587 5.32790624633101 5.04691718419674 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.72440791617946 4.31709293770709 4.46483101646112 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.29285552507043 3.53427081163534 3.45017757888596 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.62740658043737 3.70959565240904 3.09068131678093 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.41002179855016 6.31742549363771 5.12676650324069 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.07498047232616 5.93225167952182 5.850017414551 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.24496864874045 3.18932361658544 6.80859576376898 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.69950581751494 2.75122347739669 2.97262730225918 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.3848842022697 4.00445001310659 5.02107505024271 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.19949077590714 4.27733324303653 4.33433405203784 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.95086012892962 3.97287250898541 4.88573433731125 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.90718654822806 3.32739399683646 6.14274709050858 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.09435614503708 3.02933372265501 6.85100837056969 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.31350809809911 3.39964782786003 6.28253694942829 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.2624297202756 4.74214166290052 3.34888320773583 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.321479684575 4.20623100687337 4.09320477993314 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.6943164483767 -2.31926391591646 10.63986332567957 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.02152513376037 2.33665118006885 8.199749277735981 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.5540223956627101 2.96454779899102 3.22441980058761 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.16897597062268 4.27193123541031 4.79149802302417 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.3131822005503 5.50599481252024 3.28309035798798 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.1301579944737 1.68206219656117 8.18320867867255 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.23723533996102 1.45461225925053 8.502082820071021 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.79487680780004 3.3732042996962 9.314541206238671 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.88117997657491 3.9565851233769 9.13623973163101 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.70578968882456 2.8750230663053 10.29215889984128 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.64404539119314 4.07424156483208 9.35224735465308 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.14425606837394 2.05681319862552 8.66683487486196 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.05658264210856 0.87226680898345 9.41807375973651 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.44352417489846 0.74967617209694 7.68126948033131 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.26784268437668 5.62442460138817 2.74794123540172 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.17106763026617 6.3756252522225 3.9421752477977 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.48567951018252 5.51709681204319 2.52887196406194 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.49162476887693 3.0353665309677 2.65151774509561 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.28349883539442 2.82313289476709 2.52544119753508 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.60991000191764 2.07396019851535 3.86568686577961 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N 0.30228333527793 2.76758705374175 6.62000646908858 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.32996685480378 3.40480563923169 7.13916033364277 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.99720920293673 0.96122443389228 5.65564449388236 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.65360426635423 -0.63871601967825 5.89438232031708 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.26505728715172 0.08202375176956 4.47514451200228 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.57806839394475 2.82761279711761 7.44765966600924 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.009128306436 1.52111277817466 7.19604597458724 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N 2.25727528709081 0.52429063457059 6.73344039213631 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Cu 0.46008980599078 0.80521032302622 6.23955615320909 adf.R=1.883</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.28974306520893 4.91206356290026 7.45074691369058 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 0.07183363013902 5.47937127104393 7.30682144684683 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.49888896394785 1.24786669943647 7.45172636853125 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.74786343355745 -12.48679530988744 2.83226229694723 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 2.15576342853645 5.59670811011688 6.63938576781369 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 1.68943665289574 5.14301689663282 8.73848513434033 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.30841389199416 3.50128906342434 7.8830352607393 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 5.14597128304852 0.9501600823285 6.28735359396549 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 4.68647990969529 0.19850694078515 8.30020661570169 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 5.15021307660971 2.31144880385342 7.99993627445005 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.78545359017231 -0.73566233491039 6.30448810115409 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.13131496119976 -0.88375897063918 4.9480030229759 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.8196434048609 -1.83807634996159 7.1852465513671 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.52337697469086 -2.13734819099925 4.48315285428114 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89972108560226 0.23195666594082 3.95578363765507 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.22223940992328 -3.07626896795364 6.67926573870678 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.29714967683951 -1.69091298216466 8.60148989248604 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.56439415888714 -3.24877041141974 5.32800800748767 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.78420539049303 -2.26579249655137 3.43034571035216 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.14489882446875 0.58457278638998 3.14262410584705 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.6123088255931 1.14002455524157 4.50845400314193 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.70237846801429 -0.200660635587 3.0935121076687 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.21944760569597 -3.94933362826872 7.33294701065694 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.42908459350283 -0.6384013018663099 8.897283892081379 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.03948346352871 -2.55967593262219 9.622494140349501 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.78552222200058 -1.98461400658778 8.6082590391552 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N -1.28089466676258 0.23371347693483 5.49341748526152 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.86663377203167 -4.58821831501595 4.7813125164528 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.92003558676746 1.4087281161639 2.4513643517761 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.50552395361925 -0.26971268510103 2.55285657269955 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.12499945308734 -2.38546855189724 9.5706665263702 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.25938809006606 -1.32058546898761 7.90206209440174 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.35952977464182 -1.82598041063952 9.610981604769391 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.59642183076416 -3.02587144446754 8.30152234899961 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.78781412350525 -5.44351327717559 5.40557691300051 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.18872244325066 -5.05907777596623 3.64246159917536 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.00796080333364 -6.73152123097633 4.92314426100364 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.33533806890508 -5.09224287535262 6.28276937158681 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.37506410719778 -6.36251843371847 3.19397922285138 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.46966085520521 -4.41316671151866 3.13321665212315 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.28307867645693 -7.22440690336344 3.82454597355605 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.71418367871439 -7.38601732465857 5.43794351294904 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.793231683611 -6.72673682813422 2.35097717237776 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.41728372701338 -8.64337362549742 3.43058523545045 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.27508676725587 -9.44040908548765 3.25141156288529 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.68218974337333 -9.24741912663565 3.3295395194026 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.39334390077714 -10.81557757067717 3.04709150853993 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.2849077849753 -8.984268485217029 3.30945893878426 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.79878020934888 -10.61975124620627 3.12166741059688 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.57842950538627 -8.6286901432186 3.40618365571487 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.65414407387847 -11.41249005261682 3.00089419984213 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.49601436567441 -11.42272303016409 2.91398905571358 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.7873441899481 -11.07321365238877 3.03141086939671 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.95933056135556 0.90675106664216 3.80641239140515 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.3991687731755 0.58254459814913 2.39186858686249 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.84521122861049 -0.44161668144797 3.74254816331991 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.93928688120258 -1.11028832564004 2.52539501816736 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.85302211339954 -3.63234813342483 9.4564227643419 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.92461426 9.56163031 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.60869795 0.05282067 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.98772177 0.05588335 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.9401241 -0.8893839 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.86834562 1.24784529 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.57360703 2.48082433 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00487164 2.48261344 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.72178793 1.25223992 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.85388343 3.71674382 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.56157589 4.94145949 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.994612529999999 4.94511742 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70862494 3.72509577 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.84741254 6.17822903 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.55475755 7.41404718 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00339492 7.42124937 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70434192 6.18612107 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.81371637 8.607615040000001 0.0 region=Region_1 adf.R=2.00</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         269 274 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         270 275 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 272 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 276 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         272 273 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         272 277 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         273 278 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=Tetrahydrofuran 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>40076.46062200</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>481.08606600</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>41235.88108802</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="279">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="279">C C C C C C H H H H C C C C C C H C H C C H C H C C H H H H H H H H H H H H N C H H H 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 N C H H H H H H C C C H C H C H H C C C C H C H C H H H H 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</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">-1877.295816</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1609.267374</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">177.757827</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1860.397203</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.508001</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-15.839628</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1968.015449</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="279">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="279">C C C C C C H H H H C C C C C C H C H C C H C H C C H H H H H H H H H H H H N C H H H 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 N C H H H H H H C C C H C H C H H C C C C H C H C H H H H 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="279">-0.09514531 -0.02081446 -0.01638539 -0.10250993 -0.02666853 -0.04108879 0.06661115 0.06262752 0.10013123 0.08988663 -0.07425878 -0.03067208 -0.04923134 0.14721236 -0.07733578 -0.02487879 0.11991458 -0.30349064 0.04900152 -0.36385883 -0.17217009 0.19408274 -0.10307441 0.22856703 -0.08725394 -0.04935173 0.09133950 0.03389206 0.04140222 0.03925501 0.05887705 0.05688037 0.09184890 0.04366935 0.09888334 0.08237991 0.10139757 0.16085156 -0.63887923 0.08903229 0.33506781 0.23249863 0.21607195 -0.02821326 0.08690647 -0.69956563 0.43030472 1.34298487 -0.44909869 1.36204099 0.07972881 -0.45344587 -0.45462581 0.12937396 -0.45141280 -0.45116725 -0.45969918 0.12120926 -0.00578053 -0.02377305 -0.03043931 -0.34165598 -0.03246830 -0.33547888 -0.06375536 0.10444090 -0.08509612 0.21261862 -0.15915466 0.09387806 0.19560672 -0.07362778 -0.09092741 -0.54581614 -0.09993787 0.10398194 0.08101077 0.05572946 0.13133317 0.03649378 0.04144719 -0.02933239 -0.03935723 -0.02060994 0.06015029 -0.03924904 0.08781016 -0.09630022 0.06577130 0.15433517 -0.09726514 -0.03721337 -0.04129142 -0.04414897 0.07639951 -0.03793597 0.07864082 -0.05827322 0.07497967 0.06322630 0.04503286 0.13016638 0.09751062 0.11521200 0.03167893 0.07848241 -0.00764386 -0.00286267 0.15260418 -0.06482727 -0.02374651 -0.01229455 -0.06579032 -0.02297901 -0.00008942 -0.00247359 -0.00694528 -0.01415796 -0.06052533 -0.06119598 -0.00894457 -0.00770560 -0.08463646 -0.02784065 -0.01688876 -0.02489253 -0.05950142 -0.00653775 -0.00093344 0.05880602 -0.00577385 -0.02566040 0.08421387 -0.05078037 -0.01065115 0.07501298 -0.00708010 0.05790925 0.07787820 -0.06706143 -0.01993014 -0.05430054 -0.03280257 0.07824643 -0.03136940 0.00217884 -0.06610980 -0.01632822 -0.08125775 -0.02884374 -0.06457808 -0.06281403 0.00026068 -0.06726833 0.07891117 0.06802018 0.00481371 -0.05632232 0.04265226 -0.05004758 -0.03063781 -0.02762746 -0.05213137 0.05782182 -0.02100112 -0.00635918 -0.01453057 0.07908847 -0.06584410 -0.01771540 0.06777014 -0.03222408 -0.00545229 -0.01264036 -0.01398554 -0.01037699 0.07945747 -0.00213149 -0.06333345 -0.02649417 0.05406473 0.06789013 -0.06558870 -0.01714776 -0.01292967 -0.01246483 -0.04008272 0.06690217 -0.00095029 -0.01444320 -0.00828998 0.08546651 -0.02112015 0.08474721 0.04911441 -0.01145622 0.07877943 -0.06945873 -0.01063783 -0.00980667 -0.00522099 -0.02645314 -0.02609140 -0.01788262 -0.06803383 -0.03408147 -0.00943265 -0.02295488 -0.02705522 0.01364146 -0.06831685 -0.06406326 -0.01533987 0.00112775 0.06688350 -0.00835650 -0.00281093 0.05700579 0.06428087 -0.01792983 -0.01261776 0.05397113 0.09424236 -0.05501529 -0.05508880 -0.05938943 -0.00392237 -0.00764859 -0.00637195 0.06706353 0.06604232 0.01104385 -0.05369936 0.05904632 0.00024478 -0.00649127 -0.01058416 -0.02663238 -0.02140688 0.00296507 -0.04427724 -0.01622454 0.00128235 -0.02297388 -0.02664932 -0.01757099 -0.02796917 -0.06053964 -0.06073575 -0.02228222 -0.02653555 -0.01458415 -0.07991610 -0.00064312 -0.02164315 -0.01679786 -0.01194900 -0.01726328 -0.02444994 0.07741805 0.07811929 0.08579306 0.08398573 0.05958869 0.05980432 0.05936181 0.05966771 -0.09577135 -0.04773026 -0.03848434 -0.05786209 -0.04235705 -0.03899158 0.08740196 0.07383390 0.07668473 0.07408187 0.07640784 0.13606434</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.10729874 -1.66207463 0.29492965</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.688039</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">122.64789513 -34.89510458 -53.03500273 109.64963495 -27.66932301 -232.29753008</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="2910">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">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.406</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">17</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                               dictRef="cc:energy"
                               size="46"
                               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 -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">-23.236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">18</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">4.93 4.60 4.59 4.28 4.04 3.41 3.36 3.24 2.59 2.47 2.39 2.39 2.36 2.21 2.21 2.16 2.15 1.97 1.92 1.91 1.81 1.70 1.67 1.66 1.65 1.60 1.59 1.59 1.57 1.49 1.44 1.37 1.26 1.18 1.15 1.15 1.10 1.00 1.00</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">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="39"
                               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</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">270 267 269 268 237 264 240 265 236 190 173 233 246 158 263 193 245 201 219 232 275 187 257 224 185 272 205 247 159 261 162 220 177 231 191 229 171 271 223</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">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">-23.152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">19</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">5.97 5.34 4.96 4.11 3.78 3.61 3.55 3.21 3.14 2.57 2.48 2.35 2.08 2.06 1.81 1.79 1.74 1.74 1.73 1.72 1.71 1.70 1.68 1.67 1.53 1.47 1.47 1.46 1.43 1.39 1.32 1.32 1.30 1.17 1.16 1.12 1.08 1.08 1.02 1.00</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"
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</module>
