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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">4150.29060195</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">10954.49712099</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" 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="360" startLine="358">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="364" startLine="362">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="385" startLine="366">
                     <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>
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               <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>
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               <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>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         160 94 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         162 102 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">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=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">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="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>12702.90188100</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>153.85761500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>13141.80448699</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>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="162">-0.04165774 0.06202311 0.06143983 -0.05060957 -0.00583127 -0.00993968 -0.01035187 -0.00428567 -0.01068178 -0.00960327 -0.01106754 -0.00959191 -0.01023263 -0.00505790 -0.00752395 -0.01130344 0.06086846 -0.00427621 -0.00863648 -0.01253118 0.05831030 -0.00491579 0.05756444 0.06184976 -0.04198198 0.06020159 -0.01116282 -0.04379101 0.00078203 0.05583938 -0.04194061 0.05877456 -0.04074631 -0.04154237 -0.00441890 0.05736690 -0.00269411 0.05256594 -0.04177134 -0.01026717 0.05520194 -0.00223209 -0.01253397 -0.00432079 0.05760647 -0.00580232 -0.00513606 0.06416790 -0.00588377 -0.04101986 -0.03934097 0.05896091 -0.00093050 -0.03952936 -0.00104280 -0.00983256 -0.01159034 -0.00131164 -0.04109216 -0.01141147 0.06096584 -0.01125227 -0.04146557 -0.00124780 0.05731147 -0.03998675 0.05863901 0.06897884 0.05891617 0.06527705 -0.01135701 -0.04165241 -0.00843219 -0.00748235 -0.01335679 -0.04036694 -0.03942240 -0.00232058 0.06134563 0.05985760 -0.00821697 -0.01087389 -0.04116684 0.06215226 0.05728239 -0.01139471 -0.04318531 -0.01097306 -0.04415124 -0.04096169 0.05880444 -0.04161297 -0.00304888 0.05894297 0.06288045 0.06199160 -0.01042243 -0.01068309 -0.01099791 -0.00562018 -0.01048491 0.05902066 -0.00935227 -0.00949843 0.05838717 -0.00231699 -0.00406079 -0.01064054 0.05499658 -0.04071233 -0.00969447 -0.01038315 -0.04155200 -0.03942878 -0.00955971 -0.00980241 -0.03876042 -0.04393341 -0.00521556 -0.00616120 -0.00135307 0.05676872 -0.00995235 0.06163535 -0.04020856 -0.04125078 0.05934823 -0.00080061 -0.04194152 0.05758314 0.06167155 -0.01164953 -0.00781838 -0.00901594 -0.00952491 -0.00215624 -0.00984772 -0.00820360 -0.01038120 -0.00957528 -0.01012604 -0.01194654 -0.00624860 -0.00548948 -0.01035843 0.05844507 -0.01150323 -0.00186352 -0.00964361 -0.01178384 -0.01103765 -0.00866547 -0.00819282 -0.01020267 -0.04193512 -0.04224332 -0.04312501 -0.04385745 -0.04177374 -0.04227373 -0.04186006 -0.04228096</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="162">-0.00628334 0.03320472 0.03288284 -0.01687344 -0.01180071 -0.01035661 -0.01063320 -0.01094008 -0.01078289 -0.00988250 -0.01113673 -0.00993833 -0.01055054 -0.01134056 -0.01313601 -0.01172567 0.03234622 -0.01142995 -0.00873821 -0.01282384 0.02948382 -0.01029052 0.03358104 0.03333273 -0.01095374 0.03151315 -0.01151286 -0.01029941 -0.00656994 0.03122456 -0.00610651 0.03033057 -0.00956270 -0.00622467 -0.01057034 0.02786421 -0.00758384 0.02871386 -0.00645884 -0.01052581 0.03152917 -0.00974073 -0.01283045 -0.01147029 0.02903627 -0.01131522 -0.00981087 0.03601004 -0.01083992 -0.00549460 -0.00698807 0.03474083 -0.00905408 -0.00689003 -0.00915390 -0.01033338 -0.01184863 -0.00916027 -0.00981910 -0.01137220 0.03224096 -0.01121764 -0.00600578 -0.00905539 0.02949314 -0.00788420 0.03044401 0.03902376 0.03018540 0.03506932 -0.01131529 -0.00640081 -0.00859601 -0.01418016 -0.01386604 -0.00780342 -0.00711855 -0.00920961 0.03375519 0.03145324 -0.00835071 -0.01090130 -0.00935929 0.03524150 0.02949425 -0.01165121 -0.00904633 -0.01131697 -0.01037416 -0.00893284 0.03007848 -0.00628856 -0.00994861 0.03197024 0.03430643 0.03324464 -0.01066049 -0.01103662 -0.01119254 -0.01128117 -0.01068799 0.03204262 -0.00989535 -0.00986553 0.03481956 -0.00980157 -0.01038698 -0.01076185 0.03138006 -0.00854686 -0.01001805 -0.01050191 -0.01121250 -0.00698939 -0.00983043 -0.01019372 -0.00616613 -0.00969804 -0.01128135 -0.01204956 -0.00917436 0.03278349 -0.01038499 0.03292787 -0.00818522 -0.00948454 0.03523664 -0.00872992 -0.01087671 0.03350012 0.03296288 -0.01182351 -0.00773270 -0.00905416 -0.00949671 -0.00739462 -0.00996475 -0.00837413 -0.01077538 -0.00979657 -0.01023224 -0.01255589 -0.01240896 -0.01145255 -0.01069546 0.02987356 -0.01177697 -0.00882854 -0.00959203 -0.01194419 -0.01104106 -0.00876806 -0.00824513 -0.01021793 -0.00691894 -0.00719237 -0.00916108 -0.01095624 -0.01038998 -0.01056425 -0.01052658 -0.01057022</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="162">0.19303781 -0.19573820 -0.19537953 0.06923303 0.00957485 -0.00435986 -0.00318909 0.01218711 -0.00972299 -0.00810977 -0.00915431 -0.00703902 -0.00374022 0.01067540 0.01038315 -0.00392467 -0.19668785 0.03102411 -0.00515909 0.00026439 -0.20046217 0.01048942 -0.20854910 -0.19463255 0.19401788 -0.18950622 -0.00695904 0.18743504 0.01757969 -0.14935518 0.19831319 -0.19505300 0.19521997 0.19351504 -0.00059722 -0.19117775 -0.00344063 -0.10913094 0.19311239 -0.00899295 -0.21515860 0.02875278 0.00028693 0.03100716 -0.19400713 0.01372796 0.01204082 -0.19857889 0.01116853 0.19493541 0.19136801 -0.21018684 0.02455156 0.20687404 0.02476195 -0.00479147 -0.01012877 0.02418332 0.18632212 -0.00315086 -0.19499952 -0.00370468 0.19348580 0.02629385 -0.20540471 0.19307473 -0.19604839 -0.18015495 -0.19431531 -0.18493457 -0.00302356 0.19225917 -0.00505146 0.01104334 0.00252714 0.20226278 0.19330864 0.03243406 -0.19534183 -0.20165960 -0.00555866 -0.00362041 0.19087716 -0.19952047 -0.20525651 -0.00686650 0.18792953 0.00105427 0.18879189 0.19973248 -0.19452240 0.19157841 0.02735083 -0.20366235 -0.16678407 -0.19973404 -0.00068852 -0.00458207 -0.00903438 0.00830844 -0.00560839 -0.20358318 -0.00487101 -0.00404071 -0.20921968 0.02864308 0.01059579 -0.01012483 -0.21536488 0.18783412 -0.00868364 -0.00921753 0.19197892 0.19931361 -0.00838033 -0.00388685 0.20367669 0.15503670 0.01056616 0.00936823 0.02421512 -0.21341108 -0.00427598 -0.19621014 0.19336025 0.19081721 -0.20916005 0.02431519 0.19414895 -0.21222361 -0.19554055 0.00147935 -0.00755517 -0.00662923 -0.00488790 -0.00149502 -0.00853591 -0.00494022 -0.00826402 -0.00832380 -0.01001025 0.00119060 0.01193061 0.01079191 -0.00438237 -0.19876579 -0.00006717 0.03144444 -0.00497899 0.00131397 -0.00331710 -0.00563706 -0.00670068 -0.00508324 0.19265969 0.18515545 0.17774436 0.18335644 0.18561611 0.19669660 0.18556046 0.19674364</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1271.552592</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1036.342361</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">186.941654</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1187.229140</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.435891</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-6.622498</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1243.556118</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
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                        <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">0.08453332 -0.00705629 -0.00247211 0.15714727 -0.05785526 -0.01487983 -0.01547742 -0.06372644 -0.01182849 -0.00840808 -0.01257707 -0.00947922 -0.01644292 -0.05992213 -0.06190162 -0.01314706 -0.00524172 -0.08121381 -0.00431023 -0.01387035 -0.01921234 -0.05453280 -0.00160166 -0.00200872 0.06344388 -0.00668020 -0.01610451 0.08896652 -0.04738688 -0.00907829 0.08076373 -0.00619259 0.06246110 0.08365733 -0.06107067 -0.01981925 -0.04807538 -0.02785768 0.08415806 -0.01637210 0.00463168 -0.06802529 -0.01391759 -0.08124739 -0.02759067 -0.05794885 -0.05527507 0.00253113 -0.05616691 0.08452466 0.07345489 0.00352566 -0.05539667 0.04720175 -0.05570654 -0.01719037 -0.00916434 -0.05726507 0.06263119 -0.01964212 -0.00644371 -0.02095532 0.08495139 -0.06537595 -0.01247370 0.07377273 -0.03197859 -0.00493498 -0.00904668 -0.01299288 -0.01986157 0.08482888 -0.00396520 -0.06008012 -0.02380076 0.05854891 0.07420700 -0.06668662 -0.01595882 -0.00922122 -0.00425742 -0.02061212 0.07262423 0.00668406 -0.01226024 -0.00704094 0.08953789 -0.01621027 0.09033034 0.05409563 -0.00922200 0.08451512 -0.06857358 -0.00766203 -0.00692771 -0.00466230 -0.01779015 -0.01301935 -0.01445933 -0.06656973 -0.01616295 -0.00762836 -0.01438751 -0.01502143 0.01729240 -0.06819529 -0.05771561 -0.01160733 0.00494506 0.07285470 -0.01051487 -0.01150210 0.06240765 0.07128267 -0.00938696 -0.01527733 0.05800467 0.10178675 -0.05783325 -0.05826892 -0.05743530 0.00194507 -0.01441360 -0.00595489 0.07339761 0.07235470 0.01080303 -0.05556954 0.06355258 0.00195878 -0.00575425 -0.01681076 -0.01190233 -0.01325241 -0.00515333 -0.04156162 -0.00863629 -0.00223428 -0.01240135 -0.00881592 -0.01144079 -0.01977339 -0.06015856 -0.05863863 -0.01555429 -0.02644889 -0.01384854 -0.07827309 -0.00528187 -0.01680473 -0.02120689 -0.00338558 -0.00837450 -0.01678357 0.08296675 0.08341500 0.09012105 0.08850661 0.06406990 0.06471082 0.06392630 0.06472398</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.62444022 -0.37808584 0.00000000</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.378086</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">118.10243734 -17.34527491 0.00000000 103.03679504 -0.00000000 -221.13923238</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
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84.9696 85.1548 85.2339 85.5798 85.6934 85.9590 86.4394 86.5227 86.7645 87.1723 87.5295 87.8794 87.9545 88.1123 88.3997 88.7028 89.0237 89.2022 89.3398 89.5619 89.7139 89.9629 90.1086 90.2632 90.3347 90.5906 90.8348 91.1093 91.1579 91.3626 91.4235 91.6524 91.8031 92.0090 92.2752 92.3384 92.6568 92.7265 92.9636 93.2608 93.3529 93.6936 94.0000 94.1349 94.2063 94.2759 94.6312 94.7256 94.9474 95.2297 95.4907 95.6526 96.0525 96.2868 96.7058 96.9508 97.2202 97.2754 97.6956 97.7206 98.2751 98.4669 98.7283 98.8831 99.1262 99.5481 99.7336 99.9458 100.2716 101.0649 101.1594 101.6794 101.8242 102.1998 103.0093 103.1382 103.7834 103.8535 104.5880 104.9580 105.1908 105.6099 106.2700 106.5908 106.9192 107.2532 107.4993 107.9273 108.4488 108.9710 109.5987 109.9127 110.1428 110.7207 111.1951 111.4017 111.6464 111.8434 112.5129 112.6178 112.8485 113.2737 113.6911 114.1870 114.9206 115.1392 115.3124 116.4432 116.6099 116.8991 117.6922 118.3083 118.3864 119.2082 119.3761 120.4033 120.9175 120.9850 121.0905 121.3321 121.7282 121.8236 121.9045 122.1683 122.2222 122.3777 122.7145 122.9887 123.2582 123.6031 123.6870 123.9392 124.0917 124.3363 124.6883 124.8237 125.2095 126.3195 126.8678 128.3022 128.4889 129.1744 129.7769 130.2699 130.5399 131.2246 131.8341 132.0875 132.5082 132.6157 132.9172 133.8633 134.2642 134.4560 134.7282 134.9128 135.2651 135.5329 135.6303 135.9005 136.3791 136.8157 137.0627 137.2883 137.4085 137.6412 137.8107 138.0879 138.1605 138.3376 138.6158 138.7710 138.9937 139.0996 139.3092 139.4768 139.6691 139.8509 139.9480 140.1200 140.3584 140.8804 140.9448</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">-23.820</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="44">4.04 3.82 3.65 3.50 3.40 2.94 2.92 2.75 2.72 2.70 2.69 2.69 2.67 2.64 2.59 2.35 2.33 2.32 2.30 2.27 2.24 2.17 2.13 1.91 1.89 1.79 1.76 1.68 1.43 1.42 1.39 1.33 1.31 1.29 1.28 1.28 1.28 1.27 1.22 1.19 1.14 1.10 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">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="44">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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</module>
