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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">4166.14845621</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">11137.79284986</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="H" 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" 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="352" startLine="350">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="356" startLine="354">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="377" startLine="358">
                     <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 -5.06021996689987 11.20173225583789 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.7464638576077 1.69954618849234 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.12398508775278 1.70244721403518 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.07545919124117 0.75701738834365 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.00470265159826 2.8933103129959 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.7106239645538 4.12522745055894 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.141893936310099 4.12688322044256 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.859450632292861 2.89750060879862 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.99047413028307 5.36041960833598 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.69859233156036 6.58507431103883 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.130929019834079 6.58861494028793 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.845612011088029 5.36870766058697 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.98395117622598 7.82097958916897 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.691968200297 9.0557546904483 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.139159674285811 9.063274847717929 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.840935480197331 7.82888419922282 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.94908156078472 10.24817179383454 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.90543204245123 -11.90064383703092 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.75553100443819 -5.75871556846239 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.1992462270302 -10.6655300356611 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.88206950039007 10.26233871073151 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.73732746427451 6.54479815431519 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.92182856787013 -3.30051074312569 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.27781989288104 10.2324516582897 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.15625953289206 -10.6750074503396 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.16945222254129 6.53668615264896 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.02061552309998 5.32583737608182 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.14301722085849 11.18404604310801 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.60509012352054 -2.08216676371035 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.92154966142523 -0.8445620575589 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.9417934031609 0.72811516269262 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -13.4139387510018 9.042339853726711 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -15.19527164595964 7.86605419741766 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.16008610663022 11.19704615665027 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.57811688646813 0.37314501423394 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.30118569265162 2.84127709814948 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.86202677845127 1.64544728008049 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.5309265093102 1.69313061676021 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.45570906576889 11.21041718856817 0.0 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.58393816654082 2.86687190030074 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 8.02541516420199 -8.2042400591545 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.34653081657296 -9.4340479977751 0.0 adf.R=2.00</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.06585958279206 -11.90311486447653 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.75640747009015 9.01560048584574 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.03682328775696 7.78824848186074 0.0 adf.R=2.00</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.98680047059821 1.61753558373995 0.0 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.153104000044 4.07707961524398 0.0 adf.R=2.00</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         158 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         159 69 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         160 94 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <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">    Symmetry C(S)</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">C(S)</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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                  <bond atomRefs2="a151 a138" order="S"/>
                  <bond atomRefs2="a140 a139" order="S"/>
                  <bond atomRefs2="a142 a139" order="S"/>
                  <bond atomRefs2="a141 a140" order="S"/>
                  <bond atomRefs2="a145 a140" order="S"/>
                  <bond atomRefs2="a143 a142" order="S"/>
                  <bond atomRefs2="a144 a143" order="S"/>
                  <bond atomRefs2="a146 a143" order="S"/>
                  <bond atomRefs2="a145 a144" order="S"/>
                  <bond atomRefs2="a148 a147" order="S"/>
                  <bond atomRefs2="a150 a149" order="S"/>
                  <bond atomRefs2="a152 a151" order="S"/>
                  <bond atomRefs2="a153 a152" order="S"/>
                  <bond atomRefs2="a154 a153" order="S"/>
               </bondArray>
               <formula concise="C124H38"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">1526.297350</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C124H38/c1-3-42-29-43-12-11-41-15-17-56-62-25-26-65-64-24-21-60-55-6-2-5-54-59-20-23-61-57-18-16-46-32-49-34-50-33-47-30-44-13-9-39-7-8-40-10-14-45-31-48-35-51-36-52-37-68-70-38-69-67-28-27-66-63-22-19-58-53(4-1)71(42)101-77(43)74(41)86(56)114-115(101)89(58)93(63)119-118(114)92(62)95(65)120-121-94(64)91(60)117-110(85(54)55)116-90(59)88(61)112(100(70)113(116)99(69)124(117)123(121)97(67)96(66)122(119)120)111-87(57)78(46)104-81(49)107-82(50)105-79(47)102-75(44)72(39)73(40)76(45)103(102)80(48)106(105)83(51)108(107)84(52)109(104)98(68)111/h1-38H">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>18185.62453000</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>131.12019400</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>18604.28236198</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="162">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="162">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</array>
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                     <array dataType="xsd:double" dictRef="a:mdcd" size="162">-0.01034044 0.03392990 0.03371338 -0.02070206 -0.01030545 -0.00892348 -0.00922338 -0.00967630 -0.00936896 -0.00860258 -0.00970497 -0.00872588 -0.00911713 -0.00997503 -0.01155013 -0.01022857 0.03321913 -0.01000150 -0.00746219 -0.01129717 0.03049272 -0.00903457 0.03419667 0.03414543 -0.01430857 0.03246990 -0.00999854 -0.01402364 -0.00548440 0.03224434 -0.01128511 0.03141497 -0.01313656 -0.01031934 -0.00904277 0.02906234 -0.00635568 0.02983237 -0.01046765 -0.00909448 0.03245506 -0.00840999 -0.01130345 -0.01004409 0.03007070 -0.00976699 -0.00863966 0.03655438 -0.00941647 -0.00966573 -0.01136716 0.03519169 -0.00778109 -0.01055212 -0.00797184 -0.00891760 -0.01037925 -0.00791953 -0.01328254 -0.01002577 0.03305885 -0.00993034 -0.01016479 -0.00783495 0.03074978 -0.01217073 0.03116875 0.03937537 0.03132264 0.03567253 -0.00998858 -0.01041738 -0.00734511 -0.01254275 -0.01232865 -0.01165465 -0.01153838 -0.00786168 0.03435364 0.03239891 -0.00709770 -0.00961099 -0.01336367 0.03591785 0.03075930 -0.01021025 -0.01278938 -0.00998614 -0.01416196 -0.01235990 0.03123012 -0.01030843 -0.00862326 0.03291421 0.03520643 0.03407072 -0.00931868 -0.00966507 -0.00981098 -0.00973974 -0.00931138 0.03297910 -0.00845487 -0.00844770 0.03522612 -0.00845744 -0.00905032 -0.00934072 0.03233069 -0.01273442 -0.00867210 -0.00908574 -0.01492051 -0.01190038 -0.00852176 -0.00876873 -0.01019915 -0.01508631 -0.00985143 -0.01054174 -0.00790587 0.03351503 -0.00893835 0.03373987 -0.01246929 -0.01349609 0.03566428 -0.00758449 -0.01422575 0.03413943 0.03374476 -0.01042075 -0.00637096 -0.00769080 -0.00816183 -0.00617129 -0.00859034 -0.00714887 -0.00939958 -0.00845995 -0.00884192 -0.01103626 -0.01079677 -0.01002550 -0.00922050 0.03082322 -0.01029010 -0.00766276 -0.00824113 -0.01052499 -0.00972804 -0.00750535 -0.00696363 -0.00891436 -0.01091135 -0.01109712 -0.01285355 -0.01462352 -0.01374110 -0.01405469 -0.01386150 -0.01405760</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">-1271.925171</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1037.707633</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">185.915463</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1187.326375</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.118089</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-6.622759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1243.369291</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="162">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="162">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="162">0.08011002 -0.00600232 -0.00130477 0.15185513 -0.05633562 -0.01350491 -0.01406333 -0.06239895 -0.01040432 -0.00709422 -0.01113747 -0.00820372 -0.01500339 -0.05848477 -0.06029739 -0.01170449 -0.00400508 -0.07940120 -0.00303025 -0.01239816 -0.01790764 -0.05320698 -0.00111914 -0.00084315 0.05969156 -0.00536958 -0.01463022 0.08486239 -0.04549922 -0.00773522 0.07540873 -0.00494715 0.05855231 0.07923303 -0.05937709 -0.01831501 -0.04659540 -0.02614751 0.07980420 -0.01491242 0.00548263 -0.06619161 -0.01245122 -0.07943626 -0.02634845 -0.05635860 -0.05402697 0.00320569 -0.05464150 0.07999219 0.06867288 0.00380889 -0.05350931 0.04342252 -0.05388548 -0.01581729 -0.00771438 -0.05541188 0.05879020 -0.01837587 -0.00528096 -0.01976319 0.08046598 -0.06363986 -0.01101483 0.06909262 -0.03103790 -0.00414686 -0.00769439 -0.01194995 -0.01860702 0.08044761 -0.00271053 -0.05842156 -0.02243966 0.05443897 0.06941381 -0.06487888 -0.01531357 -0.00810900 -0.00301536 -0.01940914 0.06817026 0.00755296 -0.01078118 -0.00564337 0.08538195 -0.01494077 0.08618451 0.05046598 -0.00785179 0.08012404 -0.06676444 -0.00650854 -0.00555003 -0.00354658 -0.01658575 -0.01160792 -0.01308317 -0.06499499 -0.01480032 -0.00648289 -0.01299976 -0.01361965 0.01765780 -0.06634250 -0.05633218 -0.01017944 0.00582538 0.06821287 -0.00915193 -0.01007427 0.05841396 0.06609176 -0.00806247 -0.01386893 0.05374365 0.09551941 -0.05634915 -0.05674349 -0.05555333 0.00251194 -0.01301634 -0.00480403 0.06870213 0.06788365 0.01107650 -0.05378138 0.05981647 0.00245469 -0.00467910 -0.01545511 -0.01056155 -0.01184150 -0.00381310 -0.04009868 -0.00722066 -0.00101148 -0.01103965 -0.00742772 -0.01004935 -0.01829304 -0.05854292 -0.05718417 -0.01411157 -0.02531527 -0.01242800 -0.07666169 -0.00392955 -0.01543639 -0.02001689 -0.00212096 -0.00710303 -0.01555164 0.07859148 0.07909590 0.08597742 0.08444480 0.06031110 0.06087269 0.06017964 0.06088083</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.54316228 -0.29695093 -0.00000000</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.296951</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">110.27141723 -15.52415244 0.00000000 99.19445291 -0.00000000 -209.46587014</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
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36.3858 36.5011 36.5843 36.6234 36.7660 36.9303 36.9876 37.0865 37.1794 37.2262 37.2733 37.4223 37.5552 37.5728 37.6103 37.6271 37.7094 37.7739 37.8579 37.9088 37.9635 38.0008 38.0131 38.0624 38.0726 38.1922 38.2319 38.2993 38.3764 38.3834 38.4361 38.4956 38.5156 38.6511 38.6874 38.7254 38.8894 38.9104 38.9741 39.0125 39.1184 39.1429 39.3524 39.4071 39.4549 39.5399 39.6088 39.7064 39.7542 39.7824 39.8665 39.9617 40.0779 40.1321 40.2554 40.2774 40.3928 40.4531 40.5046 40.6940 40.7069 40.8504 40.8741 40.9153 40.9262 40.9728 41.0523 41.1059 41.1464 41.1621 41.2001 41.2724 41.2786 41.3163 41.3534 41.3678 41.4084 41.4515 41.4776 41.6052 41.6572 41.6676 41.7151 41.7186 41.7507 41.8647 41.8657 41.9143 41.9992 42.0423 42.1396 42.1827 42.1920 42.2108 42.2404 42.3508 42.3646 42.4192 42.4703 42.5444 42.5604 42.6296 42.6467 42.6916 42.7282 42.7629 42.8420 42.8471 42.9130 43.0169 43.0388 43.1053 43.1247 43.1534 43.1994 43.2226 43.2965 43.3848 43.4221 43.4288 43.4815 43.6007 43.6235 43.6729 43.7111 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56.7923 56.8696 56.9147 56.9339 57.0983 57.1146 57.2676 57.2912 57.3471 57.3482 57.4480 57.5451 57.5653 57.6000 57.6056 57.6965 57.7812 57.8511 57.9070 57.9582 58.0405 58.0602 58.1505 58.1828 58.2343 58.2657 58.2862 58.3396 58.4203 58.4341 58.5768 58.6490 58.7120 58.7619 58.7839 58.8795 58.8806 58.9791 59.0728 59.0755 59.1428 59.2798 59.3711 59.4632 59.4870 59.6578 59.6937 59.7119 59.7468 59.7952 59.8066 59.8327 59.9343 59.9704 60.0369 60.0570 60.1909 60.2377 60.3404 60.3829 60.4499 60.4964 60.5391 60.5992 60.6729 60.7336 60.7877 60.8071 60.8573 61.0030 61.1168 61.1210 61.1659 61.3159 61.3630 61.4232 61.4857 61.6718 61.8002 61.8400 61.8557 61.9135 62.0415 62.1050 62.1358 62.1991 62.2677 62.2821 62.3553 62.4765 62.4916 62.5793 62.6525 62.6846 62.9772 63.1040 63.1833 63.2065 63.2399 63.3308 63.5691 63.6278 63.6297 63.8651 64.0533 64.0888 64.1615 64.2378 64.3569 64.4366 64.6586 64.7086 64.8690 64.8909 64.9742 65.1125 65.2200 65.2209 65.4073 65.4498 65.5746 65.6663 65.8027 65.8322 66.2535 66.2811 66.5685 66.5945 66.7363 66.8096 66.8558 67.0488 67.1981 67.2854 67.3213 67.3876 67.7675 67.7760 67.8846 67.9973 68.0324 68.2290 68.3018 68.3027 68.6136 68.7825 68.7978 68.9950 69.0711 69.1926 69.4068 69.4646 69.5116 69.6254 69.6443 69.7276 69.9076 69.9435 70.2296 70.2556 70.3832 70.5256 70.5862 70.7967 70.8663 70.9001 70.9841 71.0073 71.2131 71.2583 71.3728 71.4434 71.4773 71.5943 71.7826 71.8906 71.9144 71.9902 72.0376 72.2048 72.3396 72.4703 72.4944 72.6861 72.7786 72.9499 73.1350 73.1458 73.3794 73.4817 73.6108 73.6776 73.7607 74.0152 74.2157 74.3253 74.4033 74.4594 74.6142 74.7918 74.9682 75.0167 75.1344 75.2931 75.3490 75.5033 75.6941 75.7084 75.8474 75.9985 76.0895 76.1069 76.2832 76.3667 76.6040 76.7003 76.7746 76.9004 77.1404 77.1976 77.3894 77.5881 78.0721 78.4432 78.6452 79.0015 79.1043 79.3299 79.4061 79.7457 79.7613 80.2858 80.5125 80.7042 80.9579 81.2982 81.5336 81.7236 81.8511 82.2795 82.3417 82.5992 82.8689 83.2508 83.4059 83.8601 83.9940 84.1781 84.4243 84.5935 84.9788 85.1652 85.2430 85.5886 85.7009 85.9691 86.4486 86.5375 86.7785 87.1780 87.5401 87.8947 87.9695 88.1272 88.4186 88.7149 89.0353 89.2191 89.3575 89.5804 89.7321 89.9798 90.1269 90.2788 90.3517 90.6069 90.8511 91.1235 91.1793 91.3789 91.4399 91.6646 91.8188 92.0248 92.2885 92.3565 92.6770 92.7415 92.9815 93.2750 93.3684 93.7094 94.0141 94.1451 94.2184 94.2938 94.6463 94.7422 94.9635 95.2533 95.5050 95.6756 96.0664 96.2997 96.7185 96.9672 97.2374 97.2870 97.7133 97.7356 98.2911 98.4822 98.7424 98.9023 99.1445 99.5620 99.7500 99.9634 100.2826 101.0786 101.1711 101.6982 101.8432 102.2130 103.0261 103.1528 103.7988 103.8741 104.6085 104.9783 105.2131 105.6260 106.2874 106.6106 106.9389 107.2714 107.5203 107.9517 108.4712 108.9950 109.6250 109.9393 110.1673 110.7434 111.2236 111.4256 111.6680 111.8663 112.5348 112.6407 112.8731 113.2990 113.7128 114.2103 114.9462 115.1656 115.3366 116.4721 116.6341 116.9284 117.7200 118.3354 118.4136 119.2338 119.3999 120.4338 120.9433 121.0124 121.1201 121.3617 121.7552 121.8514 121.9370 122.1996 122.2542 122.4096 122.7445 123.0173 123.2862 123.6352 123.7171 123.9693 124.1209 124.3690 124.7236 124.8556 125.2422 126.3522 126.8965 128.3435 128.5259 129.2106 129.8083 130.3036 130.5750 131.2538 131.8686 132.1264 132.5454 132.6539 132.9553 133.9034 134.3044 134.4958 134.7689 134.9518 135.3060 135.5692 135.6713 135.9407 136.4225 136.8546 137.1007 137.3301 137.4512 137.6778 137.8455 138.1250 138.1948 138.3808 138.6551 138.8090 139.0329 139.1372 139.3496 139.5181 139.7105 139.8930 139.9866 140.1616 140.3980 140.9142 140.9782</array>
                  </list>
               </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">-23.804</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">3</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AA</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="45">4.01 3.82 3.57 3.48 3.37 2.91 2.86 2.71 2.71 2.71 2.70 2.69 2.66 2.60 2.57 2.38 2.36 2.35 2.33 2.26 2.24 2.16 2.08 1.96 1.94 1.78 1.69 1.62 1.44 1.41 1.37 1.33 1.32 1.32 1.31 1.31 1.30 1.21 1.19 1.16 1.15 1.11 1.03 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="45">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 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="45">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 S S</array>
                        <array dataType="xsd:double"
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