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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">5596.26842551</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18508.06851767</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Methanol</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Cu" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Copper</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="F" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Fluorine</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="478" startLine="476">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="482" startLine="480">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="503" startLine="484">
                     <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 4.78580548091879 -2.13753920197164 9.75016597755284 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.84212295373819 -1.21715649075673 8.17669424846849 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.05014893686151 -1.42625530796617 9.936220869643231 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.15049921964316 -2.84182158209425 8.844087156117659 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.10994483047402 -5.76828504752339 6.2867237200287 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.93600518874158 -5.60873498897327 4.18979469149426 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.39218832041586 -7.10279613140275 6.02674225856581 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.50510899868527 -5.30321869189547 7.19162481143541 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.21920734774034 -6.94989045230065 3.92771110338565 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.34119152181923 -5.04219342554638 3.46982148891333 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.92531309556835 -7.73222919562617 4.85943876744418 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.00396753494543 -7.66594333968002 6.73369116917965 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.83966710472303 -7.4073751279767 3.010788007489 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.14602661943328 -9.18292847401244 4.6778567575948 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.04312988341945 -10.04064878113178 5.78981073099665 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.46298562697644 -9.74486663539901 3.42984135575368 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.26104575574334 -11.41134370012893 5.66498489266151 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.76621340224697 -9.62862894663575 6.76161595212007 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.67715095371289 -11.11842081876314 3.30828633313293 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.57235022917247 -9.097198839175791 2.55964811976448 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.58113401601358 -11.95652779621278 4.41984415613763 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.17430563768472 -12.05582292062816 6.54203744604835 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.93837587580542 -11.54587082189346 2.34464613331385 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.58415090923445 0.26350192050742 5.19175283392258 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.90675000081982 0.45567770226118 4.66023104143784 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.2549828024419 1.46350572518065 4.93216415965263 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.5991930655546 -0.28925725142976 5.07886029361424 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.89134981226059 0.35858572172434 3.56497228563924 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>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.0463364 -13.54337952 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89217104 -7.39817211 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.33320688 -12.30533408 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.74482817 8.62141201 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87906839 4.90027614 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05473828 -4.94740925 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.14245744 8.59148272 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.01857502 -12.34292538 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29452839 4.85875679 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16147316 3.68185144 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.26593925 9.55358406 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74050126 -3.7272573 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05556577 -2.49020022 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.80821098 -0.9198725800000001 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.27951117 7.40078666 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06116785 6.22243762 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.02394588 9.557630209999999 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7159138900000001 -1.2721114 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44234174 1.15934494 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 -1.39443947 0.04607194 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.31826395 9.57123178 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.72439161 1.22076181 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16025886 -9.858295330000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47870903 -11.06970971 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.90472042 -12.30817004 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19644605 -13.548748 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.85630899 7.38416431 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16993608 6.1559433 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01408029 1.19801943 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13094751 -0.01639395 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.2996897 2.43158328 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.19744322 -0.91366475 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.226199169999999 -2.46333948 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.14759402 -4.93252654 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.73908796 -6.17768882 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.71403657 9.527107579999999 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47040949 -6.16469932 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87001761 2.43636859 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15382686 1.21201135 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47600427 -8.6182695 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.81036194 8.35493087 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18832752 -8.62744157 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.97677755 3.67496304 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.02686446 -6.16674163 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.104056030000001 -0.91065663 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44433022 -1.2676602 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16453683 -12.33045399 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.24925706 -7.39104689 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.93251076 0.07361574 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16530427 8.584148430000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47995646 -13.51099637 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.333229 0.10126522 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03377738 -8.621525610000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.499551 -0.90418508 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32390658 -7.39486401 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.17764276 1.25329473 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.8640924 2.50277022 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.66804697 9.569349190000001 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.239490780000001 -4.92413319 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.30013426 2.52611115 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -15.01370203 1.30407016 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.96925913 6.22578414 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.88619305 -4.94525032 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18240875 -6.17290814 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.25218813 -9.857272679999999 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.12596291 8.621810229999999 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.07345955999999999 -12.34422354 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.14217184 3.72715048 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.23345305 9.58156048 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84459812 4.95646854 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.44085086 -0.89726922 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.88560593 -0.83995555 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.76262507 -13.52200158 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.63105543 9.55108199 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.28259318 4.96764939 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31843655 -14.74758957 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.310113 0.04479794 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.6878385 0.04697622 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.00574605 -1.25745578 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29490299 -0.02730442 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.86118107 -0.02509589 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.57033762 1.23855381 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>
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               <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>5209.53357500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>69.94037100</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>5377.58572698</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="281">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
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                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1890.560676</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1626.588539</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">169.972731</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1873.314060</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.968554</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.636290</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1983.918310</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="281">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.05752748 0.13041673 0.04806310 0.03920432 -0.02488855 -0.04615957 -0.02514035 0.07048309 -0.04337115 0.08771116 -0.10246975 0.07165745 0.11247771 -0.09529383 -0.04378860 -0.07921520 -0.03658077 0.07523962 -0.05839969 0.13883495 -0.05696404 0.04704637 0.15560603 0.51837758 -0.17099357 0.19707251 0.11056826 0.13219710 0.08480754 -0.00687214 -0.00267561 0.15938669 -0.05908493 -0.01449857 -0.01224688 -0.06356316 -0.02037641 -0.02568700 -0.02263023 -0.00501932 -0.03144230 -0.06303649 -0.06469443 -0.04723452 -0.00422438 -0.08478144 -0.01377791 -0.01227341 -0.01994124 -0.05996220 -0.00226406 -0.00120303 0.06316776 -0.00551548 -0.02865440 0.08902877 -0.04915209 -0.01094368 0.08214816 -0.00624619 0.06274239 0.08339305 -0.06273478 -0.02740361 -0.04873547 -0.03647329 0.08447777 -0.02281334 -0.00105942 -0.09377487 -0.01142486 -0.08123991 -0.02791067 -0.06569106 -0.07460436 0.00082001 -0.05793923 0.08483849 0.07408438 0.00452788 -0.05522788 0.04690898 -0.05437166 -0.02542938 -0.02995009 -0.07032592 0.06281889 -0.02093832 -0.00675260 -0.02089955 0.08458817 -0.06853729 -0.02318582 0.07461624 -0.03202511 -0.00559937 -0.01420133 -0.01301301 -0.04306425 0.08456727 -0.01615205 -0.06043675 -0.02222372 0.05950554 0.07395975 -0.06696495 -0.01598209 -0.00991181 -0.01217112 -0.02344816 0.07473419 0.00480298 -0.01237149 -0.00745725 0.09065661 -0.01919953 0.09004128 0.05386347 -0.00924906 0.08423528 -0.06770931 -0.00633659 -0.01295733 -0.00238521 -0.03591600 -0.01975558 -0.02302165 -0.07328328 -0.03010089 -0.00784836 -0.02005702 -0.02022677 0.01701119 -0.06831451 -0.05855660 -0.01967220 0.00482038 0.07286117 -0.01310128 -0.01609953 0.06213799 0.07105417 -0.02691288 -0.01416790 0.05949355 0.10247490 -0.05791258 -0.05731476 -0.05720750 0.00116563 -0.01504515 -0.00631148 0.07332481 0.07213186 0.00937166 -0.05707850 0.06618978 0.00173122 -0.00639593 -0.03307635 -0.02331418 -0.02102660 -0.00715944 -0.05211226 -0.01785869 -0.00658179 -0.02409196 -0.02384141 -0.01848831 -0.02970090 -0.06062778 -0.06073821 -0.01892500 -0.02698720 -0.02212387 -0.07815485 -0.00351060 -0.01674720 -0.02332473 -0.01334208 -0.01727168 -0.01882163 0.08185718 0.08289644 0.09120065 0.08844887 0.06717474 0.06444810 0.06364702 0.06451077 -0.09510432 -0.04435258 -0.03567796 -0.05573912 -0.05287331 -0.07100660 0.07465302 0.04778107 0.04331814 0.15221642 0.12409531 0.12202648 -0.10337293 -0.02475856 -0.01717705 -0.11258562 -0.06018766 -0.03960100 0.07316085 0.07110310 0.10643122 0.08753688 -0.11191355 -0.04052330 -0.03457648 0.16026459 -0.01676269 -0.04673747 0.10804786 -0.30757035 -0.63122589 -0.36336604 -0.14829896 0.18849675 -0.11378824 0.22789732 -0.08770040 -0.04823716 0.07591487 0.03588845 0.04142974 0.03662813 0.05975169 0.08279525 0.11177389 0.05001973 0.09067371 0.09574315 0.08059581 0.16331356 -0.65238644 0.09845935 -0.02489181 0.08324951 -0.70131319 0.45756288 1.35106155 -0.44958087 1.36756645 0.04079569 -0.45169561 -0.45370079 0.13612078 -0.45197082 -0.45072060 -0.45845526 0.12595595 -0.00943583 -0.01631225 -0.03333023 -0.32973972 -0.03890399 -0.33889797 -0.07050974 0.09879936 -0.09563864 0.19858257 -0.13573101 0.10075836 0.19985499 -0.07276386 -0.09403476 -0.10396019 0.10803307 0.08672511 0.05155055 0.12303331 0.10988484 0.09736403 0.03502199 0.04969287</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.93396297 -1.13368461 0.21560400</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.154004</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">119.64287373 -20.91346648 -59.02392255 89.74561987 -23.95128948 -209.38849359</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2936">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
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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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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
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                               dictRef="cc:energy"
                               size="41"
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">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">-23.491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
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