<?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 cmlx:templateRef="adf">
            <module cmlx:templateRef="adf.runtype">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="a:spinPolarization">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">303</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-02-21</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / openmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep24-2023 01:03:39</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">C3PLi EDA</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">SINGLE POINT</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.4396"
                        y3="0.4848"
                        z3="-2.4481"/>
                  <atom elementType="H"
                        id="a2"
                        x3="1.8782"
                        y3="-0.0934"
                        z3="-3.2570"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.6138"
                        y3="1.5460"
                        z3="-2.6571"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.0607"
                        y3="0.0918"
                        z3="-1.1353"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.6696"
                        y3="-1.0644"
                        z3="-0.7119"/>
                  <atom elementType="H"
                        id="a6"
                        x3="3.0463"
                        y3="-1.8455"
                        z3="-1.3510"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6696"
                        y3="-1.0644"
                        z3="0.7119"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.0463"
                        y3="-1.8455"
                        z3="1.3510"/>
                  <atom elementType="C" id="a9" x3="2.0607" y3="0.0918" z3="1.1353"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.6957"
                        y3="0.7828"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3970"
                        y3="1.7708"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4396"
                        y3="0.4848"
                        z3="2.4481"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.6138"
                        y3="1.5460"
                        z3="2.6571"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.8782"
                        y3="-0.0934"
                        z3="3.2570"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0337"
                        y3="0.1970"
                        z3="2.3464"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7895"
                        y3="-0.8896"
                        z3="2.7133"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4827"
                        y3="-1.6663"
                        z3="3.3937"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0209"
                        y3="-0.8283"
                        z3="2.0012"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8197"
                        y3="-1.5499"
                        z3="2.0425"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.9975"
                        y3="0.2949"
                        z3="1.2109"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-0.7821"
                        y3="0.9062"
                        z3="1.4317"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.5599"
                        y3="1.8681"
                        z3="1.1302"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.7953"
                        y3="0.6961"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9835"
                        y3="1.7753"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7557"
                        y3="0.1875"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.9975"
                        y3="0.2949"
                        z3="-1.2109"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.0209"
                        y3="-0.8283"
                        z3="-2.0012"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8197"
                        y3="-1.5499"
                        z3="-2.0425"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.7895"
                        y3="-0.8896"
                        z3="-2.7133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4827"
                        y3="-1.6663"
                        z3="-3.3937"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.0337"
                        y3="0.1970"
                        z3="-2.3464"/>
                  <atom elementType="N"
                        id="a32"
                        x3="-0.7821"
                        y3="0.9062"
                        z3="-1.4317"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5599"
                        y3="1.8681"
                        z3="-1.1302"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-0.0263"
                        y3="-0.5438"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a10" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
                  <bond atomRefs2="a34 a21" order="S"/>
               </bondArray>
               <formula concise="C15H15LiN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">229.12159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N3.Li/c1-2-11-8-13-5-6-15(18-13)9-14-4-3-12(17-14)7-10(1)16-11;/h1-6,16-18H,7-9H2;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,29,27,16,18,1,12,23,4,9,31,15,26,20,10,32,21;34/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:34CHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HLi3/rB:s1;s1;s1;s4;s5;s5;s7;s7;s4s9;s10;s9;s12;s12;s12;s15;s16;s16;s18;s18;s15s20;s21;s20;s23;s23;s23;s26;s27;s27;s29;s1s29;s26s31;s32;s10s21s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spin" endLine="178" startLine="176">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">UNrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">UNrestricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="199" startLine="180">
                     <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 cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="1" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">/public/home/zhangzy/Sudip/rana/new/C3PLi_frag_1.t21</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.303</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep22-2023 16:02:04</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">20</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="2" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">/public/home/zhangzy/Sudip/rana/new/C3PLi_frag_2.t21</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.303</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep22-2023 17:10:05</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">20</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1246.80</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">20.00</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1298.32</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.spin.zora"
                       dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="40">1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="40"
                            units="nonsi:electronvolt">-12.036 -12.036 -11.991 -9.765 -8.856 -8.855 -8.201 -8.199 -7.215 -3.069 -0.017 0.453 0.820 0.821 1.214 1.214 1.279 1.466 1.533 1.533 -12.443 -12.013 -12.013 -11.965 -9.679 -8.786 -8.785 -8.075 -8.073 -7.160 -0.084 0.053 0.806 0.832 0.833 1.370 1.370 1.433 1.466 1.529</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="40">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>
                     <array dataType="xsd:string" dictRef="cc:spin" size="40">A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">-0.02609960032429</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00034090769017</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00035094653565</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">C H H C C H C H C N H C H H C C H C H C N H C H H C C H C H C N H Li</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.6712 -0.2930 -0.2197 -0.1908 -0.1130 0.0154 -0.1134 0.0157 -0.1907 0.7556 -0.4062 0.6712 -0.2198 -0.2930 -0.1875 -0.1108 0.0151 -0.1182 0.0177 -0.1891 0.7312 -0.3934 0.6753 -0.2174 -0.2929 -0.1890 -0.1189 0.0183 -0.1107 0.0149 -0.1875 0.7307 -0.3929 0.2158</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="34">0.0491 -0.0000 0.0100 -0.0054 0.0049 0.0003 0.0049 0.0003 -0.0054 0.0119 0.2215 0.0492 0.0100 -0.0000 -0.0054 0.0050 0.0003 0.0050 0.0004 -0.0053 0.0117 0.2222 0.0488 0.0102 -0.0001 -0.0053 0.0050 0.0004 0.0050 0.0003 -0.0054 0.0118 0.2221 0.1218</array>
                        <array dataType="xsd:string" dictRef="a:spin" size="68">A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="68">1.3485 1.3272 0.5816 0.5810 0.5264 0.5210 1.5346 1.5375 1.4768 1.4783 0.4355 0.4383 1.4770 1.4785 0.4354 0.4382 1.5346 1.5375 1.5046 1.5491 0.7072 0.5458 1.3485 1.3271 0.5264 0.5210 0.5816 0.5810 1.5341 1.5370 1.4760 1.4775 0.4356 0.4385 1.4786 1.4801 0.4346 0.4374 1.5345 1.5374 1.5129 1.5571 0.7021 0.5396 1.3433 1.3220 0.5251 0.5195 0.5810 0.5805 1.5344 1.5373 1.4789 1.4804 0.4344 0.4372 1.4759 1.4774 0.4357 0.4385 1.5341 1.5370 1.5132 1.5574 0.7019 0.5395 1.1336 1.0762</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="68">1.2460 1.2221 0.0593 0.0599 0.0798 0.0750 1.4220 1.4253 1.5001 1.4956 0.0533 0.0505 1.5001 1.4956 0.0533 0.0505 1.4220 1.4253 1.5372 1.4909 0.1031 0.0417 1.2460 1.2222 0.0798 0.0750 0.0593 0.0599 1.4206 1.4238 1.5002 1.4956 0.0534 0.0505 1.5014 1.4968 0.0530 0.0502 1.4212 1.4244 1.5407 1.4948 0.1021 0.0411 1.2488 1.2253 0.0800 0.0752 0.0598 0.0604 1.4212 1.4244 1.5015 1.4968 0.0530 0.0501 1.5002 1.4956 0.0534 0.0505 1.4206 1.4238 1.5407 1.4947 0.1020 0.0410 0.2015 0.1354</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="68">0.0844 0.0807 0.0056 0.0056 0.0087 0.0089 0.1146 0.1140 0.0689 0.0668 0.0037 0.0033 0.0689 0.0668 0.0037 0.0033 0.1145 0.1140 0.0725 0.0627 0.0035 0.0049 0.0844 0.0807 0.0087 0.0089 0.0056 0.0056 0.1147 0.1142 0.0686 0.0665 0.0036 0.0033 0.0685 0.0665 0.0037 0.0033 0.1146 0.1141 0.0728 0.0630 0.0036 0.0049 0.0845 0.0808 0.0087 0.0089 0.0056 0.0056 0.1146 0.1141 0.0685 0.0665 0.0037 0.0033 0.0686 0.0665 0.0036 0.0033 0.1147 0.1142 0.0728 0.0630 0.0036 0.0049 0.0880 0.0881</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="68">0.0101 0.0098 0.0000 0.0000 0.0000 0.0000 0.0215 0.0213 0.0132 0.0133 0.0000 0.0000 0.0132 0.0133 0.0000 0.0000 0.0215 0.0213 0.0138 0.0136 0.0000 0.0000 0.0101 0.0098 0.0000 0.0000 0.0000 0.0000 0.0217 0.0214 0.0131 0.0133 0.0000 0.0000 0.0131 0.0132 0.0000 0.0000 0.0216 0.0213 0.0139 0.0137 0.0000 0.0000 0.0101 0.0098 0.0000 0.0000 0.0000 0.0000 0.0216 0.0213 0.0131 0.0132 0.0000 0.0000 0.0131 0.0133 0.0000 0.0000 0.0217 0.0214 0.0139 0.0137 0.0000 0.0000 0.0300 0.0315</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="spin.density" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spinDensity">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">C H H C C H C H C N H C H H C C H C H C N H C H H C C H C H C N H Li</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="34">0.010278 0.001652 0.028856 0.033712 0.007732 0.002904 0.007732 0.002904 0.033713 0.048332 0.153289 0.010278 0.028856 0.001652 0.033847 0.007781 0.002909 0.007796 0.002910 0.033796 0.048310 0.153171 0.010339 0.028890 0.001650 0.033796 0.007796 0.002910 0.007781 0.002909 0.033848 0.048311 0.153174 0.006186</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="34">-0.013558 -0.012134 0.064598 0.016572 0.004171 0.004872 0.004171 0.004871 0.016573 -0.095032 0.343565 -0.013557 0.064596 -0.012134 0.016699 0.004201 0.004879 0.004231 0.004897 0.016647 -0.094960 0.343590 -0.013489 0.064685 -0.012267 0.016646 0.004232 0.004897 0.004201 0.004879 0.016700 -0.094963 0.343598 -0.016875</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="34">0.088649 -0.057988 0.013233 0.033860 0.023245 0.007780 0.023245 0.007779 0.033862 -0.433690 0.547277 0.088648 0.013232 -0.057987 0.034871 0.020313 0.009138 0.019291 0.009026 0.030604 -0.427396 0.550348 0.087867 0.017495 -0.057849 0.030603 0.019292 0.009025 0.020313 0.009137 0.034872 -0.427403 0.550360 0.128947</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.75000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2expected">0.75195</scalar>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.17828283 -3.72089469 0.00003945</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">3.72516336</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.68864729 -0.40280065 0.00001064 -5.40859013 0.00012249 2.71994285</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-4.3636</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">11.5164</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-9.3536</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-4.2597</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-0.0925</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-6.5530</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.662</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">23</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">98.94 0.47</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">10 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-20.899 1.318</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.661</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">24</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">98.99 0.64</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">13 8</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-20.899 1.318</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.002</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">98.27 1.73</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">14 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-20.137 -6.336</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">26</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.12 0.33</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">15 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-19.846 -4.281</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.685</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">27</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.11 0.34</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">11 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-19.845 -4.281</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.933</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">28</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.80 0.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">16 14</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-19.299 -20.137</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.095</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">29</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.49 0.37</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">12 7</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-18.256 8.954</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">30</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.64 0.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">13 10</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-16.445 -20.899</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.146</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">31</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.64 0.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">17 13</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-16.444 -20.899</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">32</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">102.69 -2.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">18 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-14.870 -6.336</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">33</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.53 0.28</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">19 20</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-14.564 -14.328</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">34</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.56 0.24</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">14 15</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-14.564 -14.327</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.116</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">35</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.85 -0.39</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">20 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-14.328 -4.281</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">36</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.89 -0.39</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">15 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-14.327 -4.281</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">37</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.84 0.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">16 21</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-13.945 -9.626</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.184</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">38</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.89 0.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">21 25</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-12.484 -10.361</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.183</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">39</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">99.89 0.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">17 19</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-12.484 -10.361</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.023</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">40</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">96.58 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">22 23</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-12.158 -11.119</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.881</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">41</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="3">95.15 2.29 1.63</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="3">23 27 22</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="3">AA AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="3"
                               units="nonsi:electronvolt">-11.119 -9.980 -12.158</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="3">2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="3">1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="3">1 1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">42</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">82.63 13.85 1.30 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">18 19 24 20</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">AAA AAA AAA AAA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-10.813 -10.361 -8.645 -9.774</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 2.00 2.00</array>
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                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-4.281 7.835 2.714 8.540 1.318 10.332 7.137 8.877 1.318 9.449 10.512 3.503 13.669 13.250 6.384 15.900 8.954 15.003 12.580 14.256 18.005 -4.184 19.309 -25.370 9.910 11.936</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">5.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">99</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">109.25 18.99 -14.53 10.44 -8.68 -7.72 7.55 7.30 -4.77 -4.10 -3.76 3.51 -2.75 -2.31 -2.27 2.22 -2.15 -1.50 -1.40 1.33 -1.31 -1.29 1.25 -1.14 1.11 -1.03 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">4 53 11 55 7 64 51 56 59 65 6 38 8 78 77 49 86 83 74 15 80 93 35 99 12 61 70</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-4.281 7.835 2.714 8.541 1.318 10.332 7.138 8.878 9.448 10.512 1.318 3.504 1.318 13.669 13.249 6.385 15.903 15.001 12.581 8.954 14.256 18.006 -4.183 19.311 -25.370 9.910 11.935</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep24-2023 01:03:39  Nodes: 1  Procs: 20</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="a:spinPolarization">1</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
