<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">AMS</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">2021.101</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">r94406</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2021-05-14</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2022-10-11T13:27:53.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">FREQUENCIES</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string" id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">VWN</scalar>
               </parameter>
            </parameterList>
            <molecule id="geometry">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.046010"
                        y3="-2.325590"
                        z3="0.338065"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.502181"
                        y3="-1.054572"
                        z3="0.077801"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.884860"
                        y3="-0.930302"
                        z3="-0.083227"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.726708"
                        y3="-2.035672"
                        z3="0.008580"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.185954"
                        y3="-3.291572"
                        z3="0.273947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.810314"
                        y3="-3.426480"
                        z3="0.436889"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.265764"
                        y3="-0.683194"
                        z3="-1.776270"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.307779"
                        y3="0.062272"
                        z3="-0.283528"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.807515"
                        y3="-1.915932"
                        z3="-0.123479"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.837687"
                        y3="-4.167717"
                        z3="0.359596"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.381201"
                        y3="-4.410913"
                        z3="0.661458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.525195"
                        y3="-2.523650"
                        z3="0.452131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.213016"
                        y3="-2.717681"
                        z3="-0.911984"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.722844"
                        y3="-2.517448"
                        z3="-0.751010"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.078591"
                        y3="-1.027343"
                        z3="-0.735644"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.047760"
                        y3="1.511759"
                        z3="0.747666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.237322"
                        y3="-0.634773"
                        z3="0.133081"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.334558"
                        y3="-1.487040"
                        z3="0.277344"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.420360"
                        y3="-1.136699"
                        z3="1.076418"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.422027"
                        y3="0.085292"
                        z3="1.742820"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.335068"
                        y3="0.944416"
                        z3="1.602913"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.241229"
                        y3="0.603767"
                        z3="0.805870"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.337629"
                        y3="-2.448830"
                        z3="-0.248963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="8.269704"
                        y3="-1.820635"
                        z3="1.177750"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.270857"
                        y3="0.371080"
                        z3="2.372629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.329933"
                        y3="1.909250"
                        z3="2.124941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.736484"
                        y3="-3.423534"
                        z3="1.067186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.989073"
                        y3="-1.672136"
                        z3="0.987865"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.825516"
                        y3="-1.941553"
                        z3="-1.610000"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.524827"
                        y3="3.348998"
                        z3="2.648120"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.259721"
                        y3="-3.041993"
                        z3="-1.565879"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.039625"
                        y3="-2.989451"
                        z3="0.203914"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.185040"
                        y3="-0.472592"
                        z3="-0.401385"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.355676"
                        y3="0.174895"
                        z3="0.070752"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.451718"
                        y3="0.807731"
                        z3="1.465053"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.620813"
                        y3="1.785823"
                        z3="1.584838"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.951894"
                        y3="1.024667"
                        z3="1.698250"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.347621"
                        y3="2.543714"
                        z3="1.020239"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.647954"
                        y3="1.566061"
                        z3="-0.285358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.056329"
                        y3="0.920186"
                        z3="-0.639348"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.372471"
                        y3="-0.066995"
                        z3="-0.295616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.567365"
                        y3="0.008299"
                        z3="2.228986"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.506863"
                        y3="1.317766"
                        z3="1.692498"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.334371"
                        y3="1.086692"
                        z3="2.738796"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.645405"
                        y3="2.396657"
                        z3="0.653919"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.787357"
                        y3="-0.056778"
                        z3="1.516215"/>
                  <atom elementType="C"
                        id="a47"
                        x3="1.430241"
                        y3="2.724836"
                        z3="2.768435"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.300077"
                        y3="3.399162"
                        z3="2.887279"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.322113"
                        y3="2.138100"
                        z3="3.702010"/>
                  <atom elementType="C"
                        id="a50"
                        x3="1.871739"
                        y3="-4.080990"
                        z3="-1.489932"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.307554"
                        y3="-4.202118"
                        z3="-2.499450"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.775660"
                        y3="-4.212324"
                        z3="-1.571581"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.273672"
                        y3="-4.885044"
                        z3="-0.841287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a1" order="S"/>
                  <bond atomRefs2="a6 a1" order="S"/>
                  <bond atomRefs2="a12 a1" order="S"/>
                  <bond atomRefs2="a3 a2" order="S"/>
                  <bond atomRefs2="a34 a2" order="S"/>
                  <bond atomRefs2="a4 a3" order="S"/>
                  <bond atomRefs2="a8 a3" order="S"/>
                  <bond atomRefs2="a5 a4" order="S"/>
                  <bond atomRefs2="a9 a4" order="S"/>
                  <bond atomRefs2="a6 a5" order="S"/>
                  <bond atomRefs2="a10 a5" order="S"/>
                  <bond atomRefs2="a11 a6" order="S"/>
                  <bond atomRefs2="a15 a7" order="S"/>
                  <bond atomRefs2="a13 a12" order="S"/>
                  <bond atomRefs2="a27 a12" order="S"/>
                  <bond atomRefs2="a28 a12" order="S"/>
                  <bond atomRefs2="a14 a13" order="S"/>
                  <bond atomRefs2="a29 a13" order="S"/>
                  <bond atomRefs2="a50 a13" order="S"/>
                  <bond atomRefs2="a15 a14" order="S"/>
                  <bond atomRefs2="a31 a14" order="S"/>
                  <bond atomRefs2="a32 a14" order="S"/>
                  <bond atomRefs2="a17 a15" order="S"/>
                  <bond atomRefs2="a33 a15" order="S"/>
                  <bond atomRefs2="a22 a16" order="S"/>
                  <bond atomRefs2="a37 a16" order="S"/>
                  <bond atomRefs2="a38 a16" order="S"/>
                  <bond atomRefs2="a39 a16" order="S"/>
                  <bond atomRefs2="a18 a17" order="S"/>
                  <bond atomRefs2="a22 a17" order="S"/>
                  <bond atomRefs2="a19 a18" order="S"/>
                  <bond atomRefs2="a23 a18" order="S"/>
                  <bond atomRefs2="a20 a19" order="S"/>
                  <bond atomRefs2="a24 a19" order="S"/>
                  <bond atomRefs2="a21 a20" order="S"/>
                  <bond atomRefs2="a25 a20" order="S"/>
                  <bond atomRefs2="a22 a21" order="S"/>
                  <bond atomRefs2="a26 a21" order="S"/>
                  <bond atomRefs2="a47 a30" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a40 a34" order="S"/>
                  <bond atomRefs2="a41 a34" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a42 a35" order="S"/>
                  <bond atomRefs2="a43 a35" order="S"/>
                  <bond atomRefs2="a37 a36" order="S"/>
                  <bond atomRefs2="a45 a36" order="S"/>
                  <bond atomRefs2="a47 a36" order="S"/>
                  <bond atomRefs2="a44 a37" order="S"/>
                  <bond atomRefs2="a46 a37" order="S"/>
                  <bond atomRefs2="a48 a47" order="S"/>
                  <bond atomRefs2="a49 a47" order="S"/>
                  <bond atomRefs2="a51 a50" order="S"/>
                  <bond atomRefs2="a52 a50" order="S"/>
                  <bond atomRefs2="a53 a50" order="S"/>
               </bondArray>
               <formula concise="C23H30"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">306.234750</scalar>
               </property>
            </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="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="2630" startLine="2628"/>
                  <list cmlx:templateRef="spin" endLine="2634" startLine="2632">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2642" startLine="2636">
                     <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">Properties</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    PESPointCharacter Yes</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.129936731989038 -2.414673799410781 0.2463184844371404 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.6625937091585969 -1.09536107254529 0.1744083557662985 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.057356979241283 -0.919757153494432 0.1327150237775074 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.914859082036357 -2.020409236508905 0.1402090091451995 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.393954003684847 -3.311894448492999 0.1820944998323549 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.014171551132542 -3.508935404919951 0.2411833139122985 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.610608309183943 -1.089263981400731 -1.875869381394778 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.482903226240741 0.07575113045570606 0.09658892545742227 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.986638492487223 -1.871613132012334 0.1151233175619541 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.06179496842957 -4.163555339473215 0.18954005077529 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.6345519175175391 -4.521466262279434 0.3041669040008148 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.342007349114755 -2.68408969665598 0.4892664005726713 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.211129680849314 -2.685482056199681 -0.7970094490590545 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.714125769635916 -2.460560606513375 -0.4402722089864557 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.235567043193385 -1.056309942791191 -0.8298148678037413 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.113591069395704 1.531153923562474 0.8599401050157356 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.366733509340881 -0.5966898421254695 0.07837186789095234 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.533419865715429 -1.384242612569942 0.123831555511094 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.603746750107807 -1.034384311243058 0.9468591050401212 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.535643305285425 0.1138332499063277 1.73130297946103 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.401403541901233 0.9244437048816786 1.688339161222812 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.307046590531474 0.5933763652463518 0.8668329796452363 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.612258354493774 -2.281408840755292 -0.4772707117922559 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.488491673942194 -1.657515339928577 0.9770905164593497 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.36601804547259 0.3788960432777713 2.373530944576449 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.375997038847956 1.813316592490539 2.307010384415912 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.470008299584033 -3.656545265168681 1.01461566899513 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.708215021951593 -1.941321336025738 1.218227792852547 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.864451796384129 -1.886473529035551 -1.486059185755086 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.5856518784389825 3.422167478559502 2.426409665541838 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.355034026507156 -3.210433835005554 -0.9546284235231494 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.877335711586404 -2.634052720903289 0.6469891614897458 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.405711217555942 -0.332205283832674 -0.8367113261780547 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.213404466864221 0.1365284924935926 0.1144683661111642 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.3996345550407058 0.7935612148563831 1.493397362313945 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.627461646063186 1.742201208749468 1.499736187392147 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.951770225149903 0.9480355485382235 1.677623776293733 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.386321407916559 2.516180859316895 1.29754006178316 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.811545015752248 1.741388440358844 -0.187558689793581 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.2354226242022634 0.8780355670271608 -0.5828586437292429 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.191460066383053 -0.1098363385558943 -0.326386606103074 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.519791029793126 0.01914061497822369 2.283494704242217 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.5287806780983817 1.360450242209247 1.728024679819379 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.243618534674795 0.9032484200898049 2.750061864984181 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.63995133510888 2.290508016360881 0.5300943163085403 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.811667777807623 -0.09944058627115417 1.372639689256897 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.488168381677683 2.7990781436013 2.602849660586759 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.374013000125561 3.469520346083473 2.602947165284323 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.40152476666483 2.315883527607382 3.599765220486216 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.028245097914155 -4.005703630088713 -1.560754269665846 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.60702330401686 -3.979661911929946 -2.509098631480763 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.9596164216151174 -4.157476272433471 -1.819214649175651 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.377373628483206 -4.86584505431728 -0.9499335577615917 </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    BondOrders</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         1 2 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         1 6 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         1 12 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 3 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 34 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 4 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 8 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 5 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 9 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 6 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 10 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 11 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 15 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         12 13 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         12 27 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         12 28 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         13 14 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         13 29 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         13 50 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 15 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 31 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 32 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         15 17 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         15 33 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 22 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 38 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 39 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 18 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 22 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         18 19 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         18 23 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         19 20 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         19 24 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         20 21 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         20 25 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         21 22 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         21 26 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 47 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 35 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 40 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 42 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 43 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         36 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         36 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         36 47 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         37 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         37 46 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         47 48 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         47 49 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 51 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 52 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 53 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">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="masses">
                  <array dataType="xsd:double" dictRef="cc:atomicmass" size="53">12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 1.007825 1.007825 1.007825 1.007825 1.007825 12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 12.000000 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 12.000000 12.000000 12.000000 12.000000 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 12.000000 1.007825 1.007825 12.000000 1.007825 1.007825 1.007825</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H C C C C C C C C C C C H H H H H H H H H H H C C C C H H H H H H H H H C H H C H H H</array>
               </module>
               <module cmlx:templateRef="adf.frequencyanalysis"/>
               <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">
            <molecule id="finalization">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.046010"
                        y3="-2.325590"
                        z3="0.338065"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.502181"
                        y3="-1.054572"
                        z3="0.077801"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.884860"
                        y3="-0.930302"
                        z3="-0.083227"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.726708"
                        y3="-2.035672"
                        z3="0.008580"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.185954"
                        y3="-3.291572"
                        z3="0.273947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.810314"
                        y3="-3.426480"
                        z3="0.436889"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.265764"
                        y3="-0.683194"
                        z3="-1.776270"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.307779"
                        y3="0.062272"
                        z3="-0.283528"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.807515"
                        y3="-1.915932"
                        z3="-0.123479"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.837687"
                        y3="-4.167717"
                        z3="0.359596"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.381201"
                        y3="-4.410913"
                        z3="0.661458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.525195"
                        y3="-2.523650"
                        z3="0.452131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.213016"
                        y3="-2.717681"
                        z3="-0.911984"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.722844"
                        y3="-2.517448"
                        z3="-0.751010"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.078591"
                        y3="-1.027343"
                        z3="-0.735644"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.047760"
                        y3="1.511759"
                        z3="0.747666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.237322"
                        y3="-0.634773"
                        z3="0.133081"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.334558"
                        y3="-1.487040"
                        z3="0.277344"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.420360"
                        y3="-1.136699"
                        z3="1.076418"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.422027"
                        y3="0.085292"
                        z3="1.742820"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.335068"
                        y3="0.944416"
                        z3="1.602913"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.241229"
                        y3="0.603767"
                        z3="0.805870"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.337629"
                        y3="-2.448830"
                        z3="-0.248963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="8.269704"
                        y3="-1.820635"
                        z3="1.177750"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.270857"
                        y3="0.371080"
                        z3="2.372629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.329933"
                        y3="1.909250"
                        z3="2.124941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.736484"
                        y3="-3.423534"
                        z3="1.067186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.989073"
                        y3="-1.672136"
                        z3="0.987865"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.825516"
                        y3="-1.941553"
                        z3="-1.610000"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.524827"
                        y3="3.348998"
                        z3="2.648120"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.259721"
                        y3="-3.041993"
                        z3="-1.565879"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.039625"
                        y3="-2.989451"
                        z3="0.203914"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.185040"
                        y3="-0.472592"
                        z3="-0.401385"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.355676"
                        y3="0.174895"
                        z3="0.070752"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.451718"
                        y3="0.807731"
                        z3="1.465053"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.620813"
                        y3="1.785823"
                        z3="1.584838"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.951894"
                        y3="1.024667"
                        z3="1.698250"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.347621"
                        y3="2.543714"
                        z3="1.020239"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.647954"
                        y3="1.566061"
                        z3="-0.285358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.056329"
                        y3="0.920186"
                        z3="-0.639348"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.372471"
                        y3="-0.066995"
                        z3="-0.295616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.567365"
                        y3="0.008299"
                        z3="2.228986"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.506863"
                        y3="1.317766"
                        z3="1.692498"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.334371"
                        y3="1.086692"
                        z3="2.738796"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.645405"
                        y3="2.396657"
                        z3="0.653919"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.787357"
                        y3="-0.056778"
                        z3="1.516215"/>
                  <atom elementType="C"
                        id="a47"
                        x3="1.430241"
                        y3="2.724836"
                        z3="2.768435"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.300077"
                        y3="3.399162"
                        z3="2.887279"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.322113"
                        y3="2.138100"
                        z3="3.702010"/>
                  <atom elementType="C"
                        id="a50"
                        x3="1.871739"
                        y3="-4.080990"
                        z3="-1.489932"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.307554"
                        y3="-4.202118"
                        z3="-2.499450"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.775660"
                        y3="-4.212324"
                        z3="-1.571581"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.273672"
                        y3="-4.885044"
                        z3="-0.841287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a1" order="S"/>
                  <bond atomRefs2="a6 a1" order="S"/>
                  <bond atomRefs2="a12 a1" order="S"/>
                  <bond atomRefs2="a3 a2" order="S"/>
                  <bond atomRefs2="a34 a2" order="S"/>
                  <bond atomRefs2="a4 a3" order="S"/>
                  <bond atomRefs2="a8 a3" order="S"/>
                  <bond atomRefs2="a5 a4" order="S"/>
                  <bond atomRefs2="a9 a4" order="S"/>
                  <bond atomRefs2="a6 a5" order="S"/>
                  <bond atomRefs2="a10 a5" order="S"/>
                  <bond atomRefs2="a11 a6" order="S"/>
                  <bond atomRefs2="a15 a7" order="S"/>
                  <bond atomRefs2="a13 a12" order="S"/>
                  <bond atomRefs2="a27 a12" order="S"/>
                  <bond atomRefs2="a28 a12" order="S"/>
                  <bond atomRefs2="a14 a13" order="S"/>
                  <bond atomRefs2="a29 a13" order="S"/>
                  <bond atomRefs2="a50 a13" order="S"/>
                  <bond atomRefs2="a15 a14" order="S"/>
                  <bond atomRefs2="a31 a14" order="S"/>
                  <bond atomRefs2="a32 a14" order="S"/>
                  <bond atomRefs2="a17 a15" order="S"/>
                  <bond atomRefs2="a33 a15" order="S"/>
                  <bond atomRefs2="a22 a16" order="S"/>
                  <bond atomRefs2="a37 a16" order="S"/>
                  <bond atomRefs2="a38 a16" order="S"/>
                  <bond atomRefs2="a39 a16" order="S"/>
                  <bond atomRefs2="a18 a17" order="S"/>
                  <bond atomRefs2="a22 a17" order="S"/>
                  <bond atomRefs2="a19 a18" order="S"/>
                  <bond atomRefs2="a23 a18" order="S"/>
                  <bond atomRefs2="a20 a19" order="S"/>
                  <bond atomRefs2="a24 a19" order="S"/>
                  <bond atomRefs2="a21 a20" order="S"/>
                  <bond atomRefs2="a25 a20" order="S"/>
                  <bond atomRefs2="a22 a21" order="S"/>
                  <bond atomRefs2="a26 a21" order="S"/>
                  <bond atomRefs2="a47 a30" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a40 a34" order="S"/>
                  <bond atomRefs2="a41 a34" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a42 a35" order="S"/>
                  <bond atomRefs2="a43 a35" order="S"/>
                  <bond atomRefs2="a37 a36" order="S"/>
                  <bond atomRefs2="a45 a36" order="S"/>
                  <bond atomRefs2="a47 a36" order="S"/>
                  <bond atomRefs2="a44 a37" order="S"/>
                  <bond atomRefs2="a46 a37" order="S"/>
                  <bond atomRefs2="a48 a47" order="S"/>
                  <bond atomRefs2="a49 a47" order="S"/>
                  <bond atomRefs2="a51 a50" order="S"/>
                  <bond atomRefs2="a52 a50" order="S"/>
                  <bond atomRefs2="a53 a50" order="S"/>
               </bondArray>
               <formula concise="C23H30"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">306.234750</scalar>
               </property>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:zeropoint">
                  <scalar units="nonsi:electronvolt">0.000195</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>470.685416</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>14.936933</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>493.310361</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="2"
                            units="nonsi:cm-1">24.995769 60.818316</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H C C C C C C C C C C C H H H H H H H H H H H C C C C H H H H H H H H H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="318">-0.036233 0.021114 -0.002958 -0.000649 0.029985 -0.037191 0.010766 0.052116 -0.118519 -0.012770 0.065858 -0.163685 -0.048950 0.058399 -0.125018 -0.060393 0.036252 -0.044438 -0.058328 -0.101193 0.017371 0.038375 0.058295 -0.146535 -0.003141 0.082562 -0.227879 -0.068514 0.069944 -0.155498 -0.089652 0.030778 -0.012059 -0.044827 -0.004814 0.066150 0.000691 -0.072599 0.097452 -0.005454 -0.052901 0.128376 -0.019398 -0.050238 0.041389 -0.029348 -0.016815 -0.013117 0.004110 0.001289 -0.015100 0.033001 0.033868 -0.043286 0.056795 0.080778 -0.096708 0.051102 0.095750 -0.123907 0.022222 0.063369 -0.096979 -0.002899 0.015751 -0.042498 0.035617 0.022482 -0.022586 0.080167 0.106727 -0.117968 0.069053 0.131917 -0.164582 0.018490 0.074060 -0.116803 -0.086018 0.016468 0.111636 -0.048742 0.009153 0.046760 0.014678 -0.111168 0.046466 -0.030002 -0.133294 0.200366 0.020643 -0.100336 0.175975 -0.025101 0.012333 0.167346 -0.012716 -0.042914 0.044760 0.021444 0.015115 0.014652 0.016525 -0.044087 0.041260 0.004790 -0.036952 0.095275 0.021303 -0.019420 0.044503 -0.043955 -0.003266 -0.047748 -0.072914 -0.047770 0.001935 0.037930 0.049817 0.041649 0.019872 0.012654 0.011493 0.018463 -0.075863 0.007925 0.010405 -0.062966 0.058970 0.071663 0.002125 0.024724 -0.007977 0.022432 0.134044 0.027561 -0.025170 0.069349 -0.011087 -0.114737 0.154685 -0.029314 -0.097855 0.189572 0.012352 -0.175121 0.119467 0.028662 -0.105371 0.157722 0.070608 -0.158732 0.182062 0.032664 -0.112993 0.117532 0.004956 -0.068805 0.217897 -0.058380 -0.025276 0.018022 -0.068771 -0.027695 0.029332 -0.065767 -0.045364 -0.010968 -0.050492 -0.062585 -0.069758 -0.039202 -0.061140 -0.085626 -0.042871 -0.042232 -0.037550 -0.021589 0.025391 0.062416 -0.075403 -0.047862 -0.002650 -0.047690 -0.077101 -0.105902 -0.027163 -0.075031 -0.136796 -0.034545 -0.041185 -0.048862 -0.057041 -0.000161 0.049741 -0.022722 0.049800 0.059611 -0.025113 0.045426 0.093944 -0.005912 0.042273 0.071203 0.060845 0.003655 0.149391 0.028860 0.020830 0.036660 0.053719 0.031699 -0.078457 0.104691 0.012304 -0.139387 0.125098 -0.023968 -0.072784 0.097155 -0.038144 0.048692 0.051372 -0.012785 0.099225 0.032686 0.057516 -0.126098 0.127126 0.025521 -0.237342 0.163970 -0.038778 -0.118234 0.117200 -0.063277 0.095235 -0.054586 -0.012767 0.030087 -0.086779 -0.005343 0.083284 -0.008638 0.071766 0.076198 0.055929 0.154959 -0.268799 -0.011187 0.026198 0.115347 -0.045044 0.062753 0.109072 0.009810 0.059564 0.081465 -0.069661 -0.026880 0.032159 -0.020451 -0.008774 0.021608 0.004140 -0.024008 -0.058486 -0.014374 -0.040149 0.039132 0.068155 -0.024717 0.248808 0.113581 0.099807 0.132872 -0.080451 -0.025055 0.039871 -0.078380 -0.029711 0.007877 -0.007965 0.007254 0.036048 -0.002537 0.015872 0.040670 -0.114748 -0.080359 0.078144 0.032698 -0.130651 -0.128008 -0.006560 -0.029888 -0.019246 0.021528 0.123070 -0.173407 0.052282 0.094533 -0.234470 -0.027653 0.239433 -0.105994 -0.008868 0.069521 0.004843 0.011148 0.106456 0.009182 -0.006922 0.070971 -0.021479 -0.020371 0.046986 -0.015878</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities"/>
               </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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H C C C C C C C C C C C H H H H H H H H H H H C C C C H H H H H H H H H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="53">0.004160 0.002887 0.030449 0.036487 0.036148 0.037172 -0.056489 -0.047776 -0.044872 -0.044718 -0.046683 0.134088 0.108904 0.140262 0.138193 0.143450 0.001294 0.031350 0.036354 0.035559 0.031460 0.001599 -0.049280 -0.044836 -0.044853 -0.048310 -0.061893 -0.064990 -0.076478 -0.060476 -0.065874 -0.071497 -0.068014 0.138962 0.139968 0.104927 0.134696 -0.060079 -0.063719 -0.061398 -0.068158 -0.070233 -0.068769 -0.068732 -0.078041 -0.072098 0.180204 -0.061725 -0.062010 0.176007 -0.059211 -0.067109 -0.066258</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="53">-0.004298 -0.004820 0.020804 0.025233 0.029775 0.024625 -0.048883 -0.038800 -0.035858 -0.035693 -0.044425 0.123258 0.110472 0.137184 0.117626 0.134456 -0.005901 0.021202 0.028152 0.027012 0.023405 -0.012324 -0.045535 -0.036249 -0.036157 -0.038529 -0.062761 -0.057641 -0.075350 -0.057938 -0.058474 -0.066697 -0.040592 0.127496 0.143574 0.106011 0.136566 -0.061460 -0.069607 -0.063598 -0.060046 -0.068008 -0.061736 -0.063370 -0.074118 -0.058132 0.168563 -0.057540 -0.057755 0.170764 -0.053421 -0.059120 -0.061338</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="53">-0.028693 -0.043563 -0.229351 -0.153185 -0.221038 -0.229629 -0.079697 0.155563 0.159859 0.195296 0.148350 0.180207 0.124702 0.151216 0.123735 0.176045 -0.010834 -0.028439 -0.178759 0.015803 -0.051347 -0.052208 0.034282 0.108879 -0.001879 0.043911 -0.043361 -0.056168 -0.088633 -0.055148 -0.055862 -0.087205 -0.014836 0.192240 0.143525 0.111111 0.151109 -0.026999 -0.078320 -0.061060 -0.058288 -0.086444 -0.026842 -0.098107 -0.077228 -0.064700 0.170634 -0.060245 -0.061502 0.186659 -0.049555 -0.054670 -0.059327</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-8.896783</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">10.963998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-2.691624</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-11.518199</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-12.142609</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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H C C C C C C C C C C C H H H H H H H H H H H C C C C H H H H H H H H H C H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.006425 -0.012170 -0.291840 -0.301168 -0.299407 -0.307049 0.325154 0.294008 0.296869 0.296849 0.296772 -0.638542 -0.368313 -0.568416 -0.643649 -0.656720 -0.018204 -0.298161 -0.297889 -0.302651 -0.293112 -0.004766 0.300405 0.296501 0.296797 0.293477 0.295811 0.330965 0.320467 0.283095 0.298872 0.307349 0.308551 -0.659704 -0.541703 -0.372350 -0.556860 0.305497 0.304342 0.302051 0.318330 0.311257 0.303125 0.312170 0.294240 0.322934 -0.809533 0.285706 0.278199 -0.807953 0.285103 0.325048 0.266642</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.096812 -3.376404 3.311548 8.284234 3.466399 -6.187422</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="244">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="244">2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="244"
                            units="nonsi:electronvolt">-22.136603 -22.050044 -20.943686 -20.912175 -20.103727 -19.760891 -19.510411 -19.052363 -18.331535 -17.970712 -17.881976 -17.218809 -16.440946 -16.231773 -15.919115 -15.246859 -15.142231 -14.542956 -14.510793 -14.326273 -14.086677 -13.089844 -12.987122 -12.711825 -12.473345 -11.925853 -11.851729 -11.632243 -11.456376 -11.384402 -11.263584 -11.177677 -10.976150 -10.772474 -10.650240 -10.580634 -10.332983 -10.127266 -9.956569 -9.769709 -9.703586 -9.568726 -9.441949 -9.305783 -9.082242 -8.994594 -8.988118 -8.860252 -8.762400 -8.636983 -8.452599 -8.223099 -8.177955 -8.058117 -8.011912 -7.942877 -7.759581 -6.665468 -6.638121 -6.407614 -6.378362 -1.458881 -1.430200 -1.421356 -1.404594 0.123948 0.280712 0.374292 0.433123 0.591166 0.861211 1.069242 1.192427 1.362063 1.641169 1.794641 2.036604 2.111599 2.370868 2.477945 2.595552 2.618818 2.644043 2.782440 2.927585 3.083506 3.145384 3.399865 3.455185 3.615786 3.733421 3.932363 4.018568 4.053208 4.455147 4.947617 5.174505 5.473422 5.601478 5.822026 5.933266 6.142875 6.422988 6.543779 6.674366 6.733333 6.949146 7.265805 7.883039 7.931829 8.092675 8.362938 8.522750 8.680413 9.009343 9.280041 9.319389 9.996407 11.168072 11.430416 12.071406 12.329614 12.680069 12.816071 13.215506 13.360352 13.484790 13.864061 13.956498 14.160474 14.342926 14.453866 14.530548 14.741028 14.786171 14.930772 14.993168 15.031264 15.135619 15.198341 15.367133 15.508795 15.544306 15.672526 15.806732 16.184343 16.488131 16.596132 16.935648 17.223190 17.465507 17.846520 18.102306 18.191560 18.840795 18.918619 19.171603 19.592698 19.837328 20.563407 20.625857 21.124995 21.599261 21.884735 22.276796 22.504010 22.594352 22.878493 23.075122 23.419318 23.613171 23.719377 23.778698 23.812875 24.066376 24.241589 24.579064 24.947342 25.023316 25.322260 25.402996 25.888745 25.985264 26.234792 26.421380 26.887782 27.014070 27.376334 27.432063 28.030168 28.215150 28.783513 29.186459 29.555880 30.000240 30.138746 30.422261 32.342265 32.594323 33.003119 33.806724 34.522844 34.796835 35.160759 35.629774 35.913479 36.673110 36.791316 38.014411 39.183899 39.780480 40.515948 41.479365 41.879671 42.916286 43.196563 43.334170 43.481901 44.734846 44.968891 45.820442 46.738389 47.298425 47.978490 48.491370 49.117176 51.703421 52.034855 54.296525 54.890575 55.768848 58.532920 59.473261 59.947773 61.048389 61.358816 62.332872 65.122550 68.771779 70.142659 72.750537 74.623357 95.467667 95.526335</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="244">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-12.142609</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-330.416475</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000004670</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00143450238734</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.01003857329560</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H C C C C C C C C C C C H H H H H H H H H H H C C C C H H H H H H H H H C H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.0064 -0.0122 -0.2918 -0.3012 -0.2994 -0.3070 0.3252 0.2940 0.2969 0.2968 0.2968 -0.6385 -0.3683 -0.5684 -0.6436 -0.6567 -0.0182 -0.2982 -0.2979 -0.3027 -0.2931 -0.0048 0.3004 0.2965 0.2968 0.2935 0.2958 0.3310 0.3205 0.2831 0.2989 0.3073 0.3086 -0.6597 -0.5417 -0.3724 -0.5569 0.3055 0.3043 0.3021 0.3183 0.3113 0.3031 0.3122 0.2942 0.3229 -0.8095 0.2857 0.2782 -0.8080 0.2851 0.3250 0.2666</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="53">1.3235 1.3270 1.3708 1.3647 1.3640 1.3699 0.6748 0.7060 0.7031 0.7032 0.7032 1.5158 1.4516 1.4583 1.5215 1.4958 1.3361 1.3760 1.3629 1.3640 1.3697 1.3227 0.6996 0.7035 0.7032 0.7065 0.7042 0.6690 0.6795 0.7169 0.7011 0.6927 0.6914 1.5189 1.4553 1.4513 1.4840 0.6945 0.6957 0.6979 0.6817 0.6887 0.6969 0.6878 0.7058 0.6771 1.4533 0.7143 0.7218 1.4590 0.7149 0.6750 0.7334</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="53">2.6829 2.6852 2.9211 2.9364 2.9354 2.9371 0.0000 0.0000 0.0000 0.0000 0.0000 3.1227 2.9167 3.1101 3.1222 3.1609 2.6821 2.9221 2.9350 2.9386 2.9234 2.6821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.1408 3.0864 2.9211 3.0728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.3562 0.0000 0.0000 3.3490 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="53">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="53">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.137</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">11.77 11.23 9.41 9.03 6.31 6.03 4.88 4.74 4.47 4.45 4.00 3.59 3.49 3.46 3.37 2.71 2.34 1.60 1.42 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">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="20">S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">12 17 1 2 13 16 6 3 15 14 10 7 5 4 11 18 8 9 21 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C C C C C C C C C C C C C C C C C C C C</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">2</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">11.62 11.56 9.85 9.42 6.96 6.95 5.97 5.86 5.39 5.37 4.61 4.58 2.86 2.82 2.28 1.87 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">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="17">S S S S S S S S S S S S S S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">2 1 17 12 6 3 16 13 4 5 15 14 18 7 11 10 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C C C C C C C C C C C C C C C C C</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.944</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">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">28.50 17.38 15.94 7.73 7.01 6.75 2.06 1.75 1.68 1.56 1.54 1.34 -1.31 -1.23 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -13.825 -6.379 -13.825 -13.825 10.963 10.963 -13.825 -6.379</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 0.00 0.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">20 21 19 18 11 22 14 5 13 47 6 15 48 47 4 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C C C C C C C C C H C C H H C H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.912</scalar>
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