<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192876</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.74554"
                        y3="1.44421"
                        z3="-0.40862"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05902"
                        y3="-1.99371"
                        z3="0.60544"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.69956"
                        y3="-0.90141"
                        z3="-0.1297"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61085"
                        y3="-1.64511"
                        z3="-0.15609"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2391"
                        y3="-0.80468"
                        z3="-0.17269"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.56083"
                        y3="-0.17626"
                        z3="0.32981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.97278"
                        y3="0.11921"
                        z3="0.1101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6787"
                        y3="1.27988"
                        z3="-0.15302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.42029"
                        y3="2.08154"
                        z3="0.16082"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.23698"
                        y3="-0.34502"
                        z3="-0.63468"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.30629"
                        y3="-1.07599"
                        z3="-1.24742"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.64958"
                        y3="-0.27678"
                        z3="1.43744"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.14931"
                        y3="0.18042"
                        z3="1.20745"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.56997"
                        y3="1.74845"
                        z3="0.30888"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.87432"
                        y3="1.29494"
                        z3="-1.24389"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.40496"
                        y3="3.06452"
                        z3="-0.34626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.26439"
                        y3="2.21459"
                        z3="1.24551"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.06639"
                        y3="0.37227"
                        z3="-0.51105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.05633"
                        y3="-0.50689"
                        z3="-1.71453"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.76608"
                        y3="-2.46165"
                        z3="0.29971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.65341"
                        y3="-1.08411"
                        z3="-1.08826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.01276"
                        y3="-1.57884"
                        z3="0.73708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26401.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000192876.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192876</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 9 5 20 6 21 10 22 6 7 11 8 12 10 13 9 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4409 1.4455 1.4324 0.9966 1.4261 0.9769 1.4349 0.9817 1.5474 1.5499 1.1105 1.5386 1.1157 1.539 1.1131 1.5247 1.1078 1.1084 1.1062 1.1039 1.1035 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 5 6 10 2 2 2 6 6 7 3 3 3 5 5 8 1 1 1 5 5 10 6 6 6 9 9 14 1 1 1 8 8 16 4 4 4 7 7 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 20 21 22 6 7 11 7 11 11 5 8 12 8 12 12 5 10 13 10 13 13 9 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">113.004 109.0983 111.9348 110.4242 105.5512 107.3022 109.3021 111.5029 111.2121 111.6863 111.772 108.5994 102.1548 110.3576 110.7163 112.9982 111.0474 103.4568 109.228 111.9745 109.6722 111.3091 111.7012 109.334 109.5865 110.843 109.9447 105.2256 110.6551 101.539 109.0455 112.6004 112.4694 109.9607 109.0216 110.8379 103.6173 111.5386 112.4711 109.0906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 9 9 7 7 7 20 20 20 21 21 21 22 22 22 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 3 3 3 5 5 5 12 12 12 1 1 1 5 5 5 13 13 13 6 6 6 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 7 9 9 9 5 5 5 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 10 13 8 16 17 6 7 11 5 8 12 7 18 19 3 8 12 3 8 12 3 8 12 1 10 13 1 10 13 1 10 13 9 14 15 9 14 15 9 14 15 4 18 19 4 18 19 4 18 19 1 16 17 1 16 17 1 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">59.4802 179.7678 -61.5996 -61.0392 179.2161 63.1713 177.9185 -63.0561 58.222 -48.261 73.721 -166.6641 -74.41 48.733 165.623 -74.0322 165.0017 39.1372 169.7717 48.8056 -77.0588 44.3957 -76.5704 157.5652 -168.0951 76.8075 -47.2769 -52.9738 -168.0712 67.8444 72.1385 -42.9589 -167.0433 -173.4108 63.5323 -51.3182 -50.5707 -173.6276 71.5218 73.9968 -49.0602 -163.9107 177.3047 54.581 -68.359 -63.0413 174.2351 51.2951 60.1233 -62.6004 174.4596 56.0245 168.8844 -66.2039 178.2193 -68.9208 55.9909 -65.8619 46.998 171.9096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3456 LenP2D= 12409.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 1.65D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00213 0.00340 0.00468 0.00588 0.00904 0.01024 0.02009 0.02590 0.03256 0.04263 0.04612 0.04679 0.05018 0.05394 0.05502 0.05511 0.05966 0.06105 0.06205 0.06622 0.07180 0.07673 0.08198 0.08659 0.11043 0.11720 0.11925 0.13140 0.14016 0.15137 0.15651 0.16271 0.17624 0.17746 0.19607 0.20436 0.21571 0.24264 0.26413 0.27252 0.28539 0.29603 0.32123 0.32466 0.32599 0.32820 0.32911 0.33014 0.33100 0.33280 0.33363 0.35919 0.37088 0.39253 0.40045 0.42215 0.44917 0.49501 0.51410 0.53661</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79678184D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00074306 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000159 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.78143 2.79760 2.77477 1.89001 2.76573 1.87750 2.80627 1.86988 2.90216 2.92844 2.10257 2.89848 2.10665 2.90909 2.11048 2.91130 2.08969 2.08862 2.08192 2.10256 2.09001 2.08205 1.95054 1.86416 1.86088 1.91102 1.85433 1.95367 1.93266 1.92608 1.90098 1.89552 1.93119 1.89817 1.92012 1.92251 1.87200 1.91994 1.92755 1.83339 1.92406 1.96204 1.89177 1.92495 1.91386 1.91661 1.90593 1.92162 1.92452 1.88098 1.95002 1.82672 1.90345 1.94999 1.92898 1.90137 1.93594 1.94134 1.83729 1.92732 1.91929 1.90038 1.01592 3.13544 -1.07417 -1.02256 -3.13574 1.11506 -2.97564 -0.87203 1.24589 0.83943 2.95332 -1.22597 -1.43495 0.71746 2.77299 -1.08579 3.09798 1.00868 3.07604 0.97663 -1.11267 0.99671 -1.10270 3.09119 -3.05712 1.18467 -0.94766 -0.99577 -3.03717 1.11369 1.08687 -0.95453 -3.08686 -3.08272 1.08680 -0.97220 -0.96352 -3.07719 1.14701 1.09646 -1.01721 -3.07620 -3.11835 1.00438 -1.09322 -1.02155 3.10118 1.00358 1.09187 -1.06859 3.11700 0.98482 3.02477 -1.13813 3.09546 -1.14777 0.97251 -1.11443 0.92553 3.04581</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">-0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00022 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00005 0.00009 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00025 0.00000 -0.00035 0.00001 0.00009 -0.00002 0.00004 0.00005 0.00006 0.00001 -0.00001 -0.00001 -0.00032 -0.00031 -0.00034 -0.00012 -0.00017 -0.00015 0.00465 0.00485 0.00462 0.00003 0.00004 0.00006 0.00003 0.00005 0.00006 0.00003 0.00005 0.00006 -0.00009 -0.00016 -0.00014 -0.00010 -0.00017 -0.00015 -0.00008 -0.00015 -0.00013 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00066 -0.00084 -0.00088 -0.00067 -0.00085 -0.00089 -0.00067 -0.00085 -0.00089 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00004 0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00000 0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00006 -0.00004 -0.00012 -0.00008 -0.00011 0.00009 0.00008 0.00004 0.00020 0.00020 0.00021 0.00003 0.00006 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00005 -0.00003 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00006 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00005 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00023 0.00000 0.00004 -0.00002 0.00003 0.00001 -0.00006 0.00001 -0.00003 0.00001 -0.00003 0.00006 -0.00001 -0.00006 0.00010 -0.00003 -0.00005 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00023 -0.00003 -0.00032 0.00004 0.00009 -0.00002 0.00007 0.00004 0.00006 -0.00004 -0.00007 -0.00005 -0.00044 -0.00039 -0.00044 -0.00003 -0.00009 -0.00011 0.00486 0.00505 0.00482 0.00006 0.00011 0.00011 -0.00001 0.00004 0.00004 0.00004 0.00009 0.00009 -0.00014 -0.00019 -0.00018 -0.00009 -0.00015 -0.00014 -0.00010 -0.00016 -0.00015 0.00006 0.00002 0.00005 0.00003 -0.00001 0.00002 0.00007 0.00003 0.00007 -0.00068 -0.00083 -0.00088 -0.00071 -0.00086 -0.00092 -0.00069 -0.00084 -0.00089 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.78143 2.79762 2.77481 1.88998 2.76571 1.87749 2.80624 1.86995 2.90213 2.92843 2.10256 2.89853 2.10665 2.90911 2.11049 2.91127 2.08968 2.08862 2.08192 2.10257 2.09002 2.08201 1.95053 1.86417 1.86086 1.91080 1.85433 1.95371 1.93264 1.92611 1.90099 1.89546 1.93120 1.89815 1.92012 1.92247 1.87206 1.91993 1.92749 1.83349 1.92402 1.96200 1.89182 1.92494 1.91387 1.91659 1.90591 1.92166 1.92453 1.88097 1.95002 1.82673 1.90344 1.95001 1.92897 1.90135 1.93617 1.94131 1.83697 1.92735 1.91938 1.90036 1.01599 3.13548 -1.07411 -1.02260 -3.13581 1.11501 -2.97608 -0.87241 1.24544 0.83940 2.95323 -1.22608 -1.43009 0.72251 2.77782 -1.08574 3.09809 1.00879 3.07603 0.97667 -1.11263 0.99675 -1.10261 3.09128 -3.05726 1.18447 -0.94785 -0.99587 -3.03732 1.11355 1.08677 -0.95468 -3.08700 -3.08266 1.08682 -0.97214 -0.96349 -3.07720 1.14703 1.09654 -1.01718 -3.07613 -3.11903 1.00356 -1.09410 -1.02227 3.10032 1.00266 1.09118 -1.06942 3.11611 0.98480 3.02478 -1.13814 3.09545 -1.14776 0.97251 -1.11442 0.92556 3.04582</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000006 0.005470 0.000743</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.186998e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 9 5 20 6 21 10 22 6 7 11 8 12 10 13 9 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4719 1.4804 1.4683 1.0001 1.4636 0.9935 1.485 0.9895 1.5358 1.5497 1.1126 1.5338 1.1148 1.5394 1.1168 1.5406 1.1058 1.1052 1.1017 1.1126 1.106 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 5 6 10 2 2 2 6 6 7 3 3 3 5 5 8 1 1 1 5 5 10 6 6 6 9 9 14 1 1 1 8 8 16 4 4 4 7 7 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 20 21 22 6 7 11 7 11 11 5 8 12 8 12 12 5 10 13 10 13 13 9 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">111.7578 106.8084 106.6203 109.4936 106.2455 111.9371 110.7335 110.3563 108.9181 108.6054 110.649 108.7573 110.0145 110.1514 107.2578 110.0045 110.4406 105.0458 110.2403 112.4168 108.3904 110.2916 109.6563 109.8137 109.202 110.1009 110.267 107.7721 111.7281 104.6631 109.0595 111.7264 110.5222 108.9406 110.9215 111.2305 105.2691 110.4272 109.9673 108.8838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 9 9 7 7 7 20 20 20 21 21 21 22 22 22 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 3 3 3 5 5 5 12 12 12 1 1 1 5 5 5 13 13 13 6 6 6 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 7 7 9 9 9 5 5 5 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 10 13 8 16 17 6 7 11 5 8 12 7 18 19 3 8 12 3 8 12 3 8 12 1 10 13 1 10 13 1 10 13 9 14 15 9 14 15 9 14 15 4 18 19 4 18 19 4 18 19 1 16 17 1 16 17 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">58.2081 179.6476 -61.5456 -58.5884 -179.6645 63.8882 -170.4917 -49.9635 71.384 48.0961 169.2127 -70.243 -82.2164 41.1075 158.8808 -62.2114 177.5013 57.7932 176.2442 55.9569 -63.7512 57.1074 -63.1799 177.112 -175.16 67.8764 -54.297 -57.0535 -174.0171 63.8095 62.2731 -54.6905 -176.8639 -176.6267 62.2689 -55.7027 -55.2054 -176.3098 65.7186 62.8228 -58.2816 -176.2533 -178.6684 57.5469 -62.6366 -58.5307 177.6845 57.501 62.5593 -61.2255 178.591 56.426 173.3067 -65.21 177.357 -65.7623 55.7209 -63.852 53.0287</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.745535"
                                 y3="1.444209"
                                 z3="-0.408622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.05902"
                                 y3="-1.993712"
                                 z3="0.605439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.699555"
                                 y3="-0.901407"
                                 z3="-0.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.610853"
                                 y3="-1.645107"
                                 z3="-0.15609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.239096"
                                 y3="-0.804679"
                                 z3="-0.172686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.560831"
                                 y3="-0.176256"
                                 z3="0.329808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.972779"
                                 y3="0.119211"
                                 z3="0.110097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.678701"
                                 y3="1.279884"
                                 z3="-0.153023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.420287"
                                 y3="2.081538"
                                 z3="0.160819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.236977"
                                 y3="-0.34502"
                                 z3="-0.634683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.306287"
                                 y3="-1.075987"
                                 z3="-1.247418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.649581"
                                 y3="-0.276775"
                                 z3="1.437436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.149306"
                                 y3="0.180416"
                                 z3="1.207446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.569972"
                                 y3="1.748445"
                                 z3="0.308879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.874324"
                                 y3="1.294941"
                                 z3="-1.243889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.404956"
                                 y3="3.064524"
                                 z3="-0.346261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.264386"
                                 y3="2.214586"
                                 z3="1.245512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.066391"
                                 y3="0.372274"
                                 z3="-0.511053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.056325"
                                 y3="-0.506891"
                                 z3="-1.71453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.76608"
                                 y3="-2.461646"
                                 z3="0.299705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.653412"
                                 y3="-1.084112"
                                 z3="-1.088262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.012761"
                                 y3="-1.578836"
                                 z3="0.737076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.0618</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.673545 0.000000 4.177123 2.950591 0.000000 3.617604 2.798155 5.362296 0.000000 2.466305 1.432378 2.462735 2.971330 0.000000 2.913848 2.373722 1.426073 4.449333 1.547385 0.000000 1.440947 2.403002 3.819058 2.422181 1.549897 2.560225 0.000000 2.443206 3.730290 2.408468 5.191903 2.533427 1.538624 2.906328 0.000000 1.445542 4.115321 3.765292 4.814159 2.911066 2.535159 2.407059 1.524714 0.000000 2.340266 3.086696 4.993388 1.434943 2.560403 3.921998 1.538962 4.266713 3.685385 0.000000 2.856798 2.082412 2.647169 3.166165 1.110483 2.207043 2.215255 2.937916 3.459204 2.716238 0.000000 3.479410 2.483944 1.987090 4.750048 2.204687 1.115715 2.965705 2.225667 2.950009 4.404959 3.106706 0.000000 2.090904 2.559159 4.215689 2.707007 2.191537 2.870942 1.113141 3.325256 2.678305 2.202851 3.118278 2.845292 0.000000 3.405871 4.516256 2.689026 6.210744 3.490463 2.173310 3.904485 1.107821 2.180371 5.327257 3.940019 2.494449 4.135114 0.000000 2.753836 4.186954 2.597377 5.472111 2.868772 2.176975 3.364761 1.108370 2.169369 4.468042 2.842543 3.116136 4.048895 1.760875 0.000000 1.988200 5.158600 4.587013 5.595703 3.876644 3.506533 3.283487 2.201070 1.106177 4.322961 4.238591 3.986847 3.625992 2.616977 2.469049 0.000000 2.085565 4.261648 4.186964 5.012855 3.335849 2.869740 2.685208 2.197693 1.103887 4.042714 4.128477 2.857005 2.477463 2.531856 3.103992 1.809944 0.000000 2.558497 4.075860 5.917248 2.098414 3.525047 4.734883 2.198427 4.844362 3.940802 1.103505 3.743615 5.143760 2.581717 5.859584 5.079274 4.396091 4.192101 0.000000 2.688932 3.473842 5.028491 2.007927 2.781172 4.168028 2.212541 4.425075 4.043576 1.106755 2.474672 4.870481 3.135764 5.530221 4.349495 4.548084 4.642627 1.800423 0.000000 3.969616 0.996607 3.824835 2.068253 1.994761 3.261660 2.596054 4.492323 4.697582 2.741665 2.337437 3.450147 2.819813 5.371610 4.844209 5.685697 4.880938 3.738965 3.089165 0.000000 4.290356 3.229066 0.976909 5.375514 2.597168 2.007202 4.004162 2.722721 4.070429 4.966679 2.352529 2.835246 4.618438 3.159485 2.508205 4.776746 4.694183 5.930462 4.786128 3.939160 0.000000 3.948638 3.102465 5.817282 0.981666 3.464327 4.801129 2.727268 5.565462 5.051359 2.001466 3.899635 4.891145 2.605510 6.513145 6.005532 5.866447 5.038675 2.316794 2.841515 2.453207 5.973452 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8709112 1.0872151 0.7405967</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.95551 -9.95209 -9.95095 -9.94669 -9.89880 -0.96900 -0.95489 -0.94180 -0.92301 -0.71888 -0.70874 -0.63461 -0.58403 -0.57221 -0.53140 -0.48276 -0.46988 -0.45706 -0.44314 -0.42129 -0.40312 -0.39713 -0.38328 -0.37054 -0.35427 -0.32841 -0.31795 -0.30507 -0.28465 -0.27916 -0.26495 -0.24118 -0.22420 -0.21122 -0.19959</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="84">0.01059 0.04360 0.06297 0.07833 0.08424 0.10154 0.11854 0.12347 0.13337 0.13920 0.14755 0.15246 0.16630 0.17232 0.17643 0.18834 0.19811 0.20834 0.22197 0.24155 0.24876 0.27291 0.28885 0.29585 0.31826 0.32348 0.33767 0.35881 0.36310 0.36418 0.37990 0.40708 0.41494 0.42247 0.45346 0.46493 0.48506 0.50274 0.54833 0.59021 0.64624 0.66003 0.67865 0.70288 0.77972 0.80223 0.82012 0.83654 0.84088 0.84516 0.88969 0.89724 0.91728 0.93063 0.95479 0.96983 0.99833 1.01029 1.03605 1.06961 1.08437 1.11193 1.12624 1.12845 1.18908 1.20210 1.21799 1.28594 1.39268 1.42585 1.60314 1.69422 1.75263 1.81231 22.40511 22.52161 22.56404 22.59641 22.63706 22.65552 41.45860 41.50409 41.55680 41.56525</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-18.78218 -18.76656 -18.75000 -18.74508 -9.95635 -9.95551 -9.95209 -9.95095 -9.94669 -9.89880 -0.96900 -0.95489 -0.94180 -0.92301 -0.71888 -0.70874 -0.63461 -0.58403 -0.57221 -0.53140 -0.48276 -0.46988 -0.45706 -0.44314 -0.42129 -0.40312 -0.39713 -0.38328 -0.37054 -0.35427 -0.32841 -0.31795 -0.30507 -0.28465 -0.27916 -0.26495 -0.24118 -0.22420 -0.21122 -0.19959 0.01059 0.04360 0.06297 0.07833 0.08424 0.10154 0.11854 0.12347 0.13337 0.13920 0.14755 0.15246 0.16630 0.17232 0.17643 0.18834 0.19811 0.20834 0.22197 0.24155 0.24876 0.27291 0.28885 0.29585 0.31826 0.32348 0.33767 0.35881 0.36310 0.36418 0.37990 0.40708 0.41494 0.42247 0.45346 0.46493 0.48506 0.50274 0.54833 0.59021 0.64624 0.66003 0.67865 0.70288 0.77972 0.80223 0.82012 0.83654 0.84088 0.84516 0.88969 0.89724 0.91728 0.93063 0.95479 0.96983 0.99833 1.01029 1.03605 1.06961 1.08437 1.11193 1.12624 1.12845 1.18908 1.20210 1.21799 1.28594 1.39268 1.42585 1.60314 1.69422 1.75263 1.81231 22.40511 22.52161 22.56404 22.59641 22.63706 22.65552 41.45860 41.50409 41.55680 41.56525</array>
                     <matrix cols="124"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="124">0.00000 0.58056 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.06376 -0.09219 0.04271 0.01349 0.01254 0.03655 0.01924 0.02514 0.02164 0.02555 -0.00330 -0.00076 -0.01800 0.00359 -0.00104 -0.00737 0.01983 -0.00138 -0.01031 0.00355 0.00112 -0.01199 0.01306 -0.01216 -0.02982 -0.01516 0.00781 0.00540 -0.00025 0.00515 -0.03079 -0.01930 0.03173 -0.01397 0.02673 -0.00568 0.00017 0.01775 -0.00143 0.01531 0.01187 0.00413 0.00977 0.00540 0.01113 0.00625 -0.00565 0.00336 -0.00201 0.01398 0.00918 0.00442 0.00775 0.00489 -0.00837 -0.01415 -0.01842 0.00683 -0.00929 -0.01415 -0.00389 -0.00090 -0.00792 -0.00796 -0.00524 -0.00041 0.00372 -0.00211 -0.00966 0.00260 -0.00206 0.03015 0.00253 -0.00148 -0.00005 0.00356 -0.00160 0.00760 -0.01399 -0.00044 0.00149 0.00717 -0.01005 0.00815 -0.00926 -0.00444 -0.00825 -0.00068 -0.00516 0.00041 0.01301 -0.00725 0.00553 -0.00598 -0.01697 0.01519 -0.02024 -0.01669 0.01183 0.00521 0.00957 -0.00677 0.13283 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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">1.13233 0.85941 0.94107 0.90187 1.14727 1.03975 1.25057 0.33440 0.23212 0.41459 1.13229 0.85951 0.93989 0.91814 1.17299 1.07556 1.21165 0.37121 0.31461 0.44730 1.13228 0.85952 0.94424 0.89131 1.14172 1.27580 1.05069 0.40317 0.46636 0.24271 1.13227 0.85959 0.94089 0.89266 1.28689 1.08688 1.09239 0.48777 0.35897 0.30345 1.17443 0.81406 0.74634 0.53698 0.90298 0.77618 0.88040 0.09676 0.07028 0.13282 1.17442 0.81406 0.74360 0.53327 0.78173 0.84489 0.92890 0.05991 0.03712 0.21472 1.17444 0.81397 0.74822 0.53889 0.90109 0.74341 0.91415 0.02430 0.04515 0.14987 1.17427 0.81421 0.72744 0.60060 0.89361 0.87319 0.91398 0.13022 0.10568 0.17655 1.17439 0.81417 0.74726 0.60182 0.77649 0.89751 0.92589 0.05971 0.13654 0.19177 1.17440 0.81412 0.74719 0.64590 0.91038 0.75730 0.92687 0.17053 0.08878 0.18805 0.51590 0.27131 0.50984 0.23818 0.51263 0.26703 0.50904 0.26762 0.51093 0.28640 0.51531 0.26229 0.51732 0.29131 0.51557 0.25351 0.51359 0.25406 0.47344 0.17150 0.49512 0.18002 0.48963 0.15625</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0228 2.0198 -0.3387</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8786</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4667 -65.1811 -56.4449</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1650 8.8319 3.7254</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1025 -3.8169 4.9193 -6.1650 8.8319 3.7254</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.5451 26.0756 5.8524 -3.0245 14.4133 6.9790 -2.5759 1.7379 2.7680 -13.9155</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1101.1076 -685.8317 -136.9492 67.1506 103.2948 60.3897 11.2588 36.1842 20.7034 -318.2542 -170.8044 -141.1336 -7.1882 40.5975 26.2538</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.800996"
                                 y3="1.521352"
                                 z3="-0.379428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.185903"
                                 y3="-2.077678"
                                 z3="0.251265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.719781"
                                 y3="-0.8623"
                                 z3="-0.228002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.547423"
                                 y3="-1.764844"
                                 z3="-0.158307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.258141"
                                 y3="-0.72237"
                                 z3="-0.309054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.555695"
                                 y3="-0.102956"
                                 z3="0.230603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.962289"
                                 y3="0.139743"
                                 z3="0.101764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.690424"
                                 y3="1.346338"
                                 z3="-0.253101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.434734"
                                 y3="2.144708"
                                 z3="0.145992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.272509"
                                 y3="-0.355467"
                                 z3="-0.536917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.310035"
                                 y3="-0.757646"
                                 z3="-1.419914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.497016"
                                 y3="-0.129665"
                                 z3="1.34353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.044768"
                                 y3="0.125635"
                                 z3="1.21544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.59149"
                                 y3="1.807767"
                                 z3="0.191858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.815312"
                                 y3="1.352934"
                                 z3="-1.351251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.441365"
                                 y3="3.158108"
                                 z3="-0.286124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.358914"
                                 y3="2.224684"
                                 z3="1.253149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.113105"
                                 y3="0.306021"
                                 z3="-0.255773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.176586"
                                 y3="-0.363295"
                                 z3="-1.634477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.72456"
                                 y3="-2.431391"
                                 z3="0.036223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.519944"
                                 y3="-1.820217"
                                 z3="-0.056067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.973116"
                                 y3="-1.789861"
                                 z3="0.734592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.0618</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.784806 0.000000 4.254480 2.850855 0.000000 3.728000 2.781490 5.344425 0.000000 2.482138 1.468344 2.466946 2.996776 0.000000 2.926518 2.403390 1.463563 4.443951 1.535757 0.000000 1.471871 2.501530 3.830206 2.491533 1.549664 2.532932 0.000000 2.500752 3.773838 2.436861 5.258116 2.516767 1.533810 2.935760 0.000000 1.480428 4.231021 3.795182 4.926506 2.908331 2.513107 2.444078 1.540592 0.000000 2.390105 3.103390 5.027451 1.485014 2.567241 3.912543 1.539422 4.322213 3.747853 0.000000 2.740590 2.133244 2.690443 3.281945 1.112631 2.168984 2.177067 2.773747 3.300192 2.758798 0.000000 3.312899 2.589752 2.121702 4.613764 2.148754 1.114793 2.768167 2.182938 2.781243 4.218576 3.072443 0.000000 2.133321 2.701624 4.151068 2.778320 2.177330 2.790084 1.116816 3.335866 2.722004 2.193071 3.092049 2.557783 0.000000 3.452153 4.570236 2.705920 6.268540 3.478078 2.173761 3.926801 1.105814 2.183398 5.373004 3.792649 2.505566 4.135174 0.000000 2.796046 4.122151 2.643296 5.493370 2.796041 2.165474 3.361273 1.105249 2.185095 4.504670 2.593284 3.092128 4.034133 1.786200 0.000000 2.056973 5.269488 4.621498 5.760612 3.884869 3.484721 3.351303 2.200852 1.101702 4.446709 4.078708 3.818327 3.695833 2.583587 2.506169 0.000000 2.122587 4.420862 4.158962 5.133745 3.337028 2.809945 2.723645 2.193900 1.112628 4.097060 4.005239 2.616563 2.525421 2.506900 3.108688 1.802065 0.000000 2.614989 4.101531 5.948807 2.148947 3.525014 4.711848 2.186661 4.914891 4.016136 1.105988 3.768885 4.899062 2.544607 5.915912 5.156103 4.557366 4.244176 0.000000 2.649394 3.475123 5.118748 2.069042 2.795277 4.180457 2.177635 4.448012 4.034742 1.101772 2.526823 4.734814 3.105172 5.548293 4.354413 4.590425 4.633009 1.796072 0.000000 3.975272 1.000150 3.794120 1.950630 2.001417 3.264806 2.582933 4.493005 4.721938 2.652187 2.447886 3.455778 2.833985 5.384317 4.764153 5.718898 4.932936 3.644699 3.029297 0.000000 4.722212 2.368225 0.993529 5.068701 2.526861 1.990211 3.999038 3.279328 4.484368 5.034314 2.805857 2.421408 4.255613 3.637149 3.498984 5.399735 4.769205 6.024285 5.164435 3.302856 0.000000 4.113792 3.208714 5.847737 0.989500 3.559460 4.858990 2.857843 5.706127 5.238390 2.040851 4.060350 4.807197 2.760229 6.648483 6.095650 6.097782 5.242890 2.322314 2.877853 2.440345 5.549754 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8042806 1.0933931 0.7205783</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3451 LenP2D= 12380.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 1.99D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-535.837850954349</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-535.873016669999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035165715650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.028188843080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155172173081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.034811760044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006622916964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037275867274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002464107230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037307196126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031328852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037313500820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006304693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355327094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041826274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355371038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355464413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355483458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355486083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355486103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.037355486109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-536.037355486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.340535453915e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.465213039965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.912207744928e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31103749.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   939524096 MDV=   909422762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422762 LenY=   909406945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.95846768e-01 7.94640374e-01 -1.33251350e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012099310 0.008360585 -0.011641114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108373 -0.026443483 0.011315624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026112952 -0.017243603 0.005552235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010046440 -0.029136838 0.003355041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208512 0.002133919 0.017633530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007834989 0.008394523 -0.002913330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531470 0.006303507 -0.016912988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006708808 0.007388292 0.004322426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532994 0.013787108 -0.007428794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003762283 0.005738984 -0.003364211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000546729 0.008808530 -0.004701611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008843876 0.004085746 -0.006640452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780894 -0.005567543 0.001934553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001190663 -0.000881944 0.001569089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003465214 -0.001563964 -0.000693815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006137498 0.001198252 0.005776808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002714243 0.001205227 0.005765877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200082 0.005138665 -0.000351474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003350336 0.006515603 0.002646203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443194 0.003018677 0.000105790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260562 -0.000816102 -0.011160446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002814217 -0.000424141 0.005831058</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029136838</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008735917</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056187666562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204332397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016665835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204349517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204531467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204546852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204548847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204548919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056204548907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-536.056204549</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.336120248831e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.454472325330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.861128212030e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31103293.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   939524096 MDV=   909422762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422762 LenY=   909406945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-18.793845 -18.774265 -18.754989 -18.748413 -9.963504 -9.962125 -9.951465 -9.949972 -9.948894 -9.899686 -0.959991 -0.943992 -0.930077 -0.910014 -0.719310 -0.714840 -0.637619 -0.580056 -0.562524 -0.520145 -0.485695 -0.464020 -0.453121 -0.438457 -0.422439 -0.401513 -0.391509 -0.373560 -0.370441 -0.343911 -0.328607 -0.319641 -0.316864 -0.294627 -0.275029 -0.273912 -0.244984 -0.228629 -0.214434 -0.206779 -0.004967 0.041400 0.061708 0.088187 0.095981 0.102472 0.112821 0.119451 0.126934 0.130356 0.140281 0.155026 0.160707 0.169228 0.171737 0.173039 0.191766 0.196388 0.213140 0.232786 0.254049 0.263334 0.286353 0.292309 0.307703 0.310910 0.323612 0.347912 0.355106 0.368586 0.381310 0.399705 0.404047 0.419623 0.451940 0.466599 0.486648 0.508567 0.532165 0.563739 0.642923 0.659082 0.703283 0.707584 0.756245 0.791887 0.813118 0.839725 0.843142 0.857831 0.887770 0.906859 0.919583 0.935383 0.955262 0.985785 0.992405 1.008532 1.031973 1.065459 1.091470 1.109390 1.132661 1.141594 1.165082 1.190829 1.198400 1.304573 1.348867 1.455996 1.598322 1.707956 1.723556 1.766119 22.409278 22.521901 22.558942 22.594993 22.636643 22.660504 41.440623 41.514312 41.538117 41.560192</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">29.119330 29.117894 29.118108 29.118279 15.958684 15.958097 15.959293 15.958335 15.958971 15.956186 2.439138 2.479164 2.487346 2.637646 1.571817 1.780222 1.675134 1.678192 1.669355 1.214973 1.528235 1.587815 1.424063 1.444923 1.338336 1.481849 1.468830 1.424703 1.619989 1.504057 1.789859 1.758813 1.315179 2.083578 2.076421 2.147185 2.222651 2.262610 2.212990 2.257764 1.816761 1.633399 1.923374 1.529302 1.604543 1.408036 1.466555 1.524795 1.858405 1.396259 1.480710 1.559691 1.805057 1.770364 1.505466 1.357939 1.634170 1.669297 1.769367 2.007225 1.755197 1.577850 1.539852 1.611864 1.673858 1.675566 1.753243 1.611827 2.147397 1.433164 1.850373 1.830863 2.076636 2.456584 2.373448 1.974919 2.353444 2.056485 2.136424 1.977224 2.510407 2.503515 2.397913 2.387322 2.663568 2.687927 3.073935 2.879222 2.863913 2.848972 2.992456 2.776302 2.893936 3.001420 2.721626 2.867310 2.807082 2.942808 2.812489 2.997840 2.619931 2.648516 2.753724 2.877988 2.691466 2.783837 2.727041 3.227067 3.029699 3.004962 4.729065 4.746026 5.162929 5.169599 57.415712 57.410972 57.400884 57.391428 57.375276 57.386419 105.852093 105.849739 105.845014 105.844989</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.336120248831D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2035.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T14:53:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.253365 -0.443146 -0.407797 -0.441754 -0.131227 -0.132609 -0.053491 -0.409735 -0.325552 -0.423522 0.212797 0.251983 0.220341 0.223342 0.202666 0.222405 0.191367 0.230916 0.232350 0.355053 0.324852 0.354124</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.96213 -9.95146 -9.94997 -9.94889 -9.89969 -0.95999 -0.94399 -0.93008 -0.91001 -0.71931 -0.71484 -0.63762 -0.58006 -0.56252 -0.52015 -0.48569 -0.46402 -0.45312 -0.43846 -0.42244 -0.40151 -0.39151 -0.37356 -0.37044 -0.34391 -0.32861 -0.31964 -0.31686 -0.29463 -0.27503 -0.27391 -0.24498 -0.22863 -0.21443 -0.20678</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.00497 0.04140 0.06171 0.08819 0.09598 0.10247 0.11282 0.11945 0.12693 0.13036 0.14028 0.15503 0.16071 0.16923 0.17174 0.17304 0.19177 0.19639 0.21314 0.23279 0.25405 0.26333 0.28635 0.29231 0.30770 0.31091 0.32361 0.34791 0.35511 0.36859 0.38131 0.39970 0.40405 0.41962 0.45194 0.46660 0.48665 0.50857 0.53217 0.56374 0.64292 0.65908 0.70328 0.70758 0.75624 0.79189 0.81312 0.83973 0.84314 0.85783 0.88777 0.90686 0.91958 0.93538 0.95526 0.98579 0.99241 1.00853 1.03197 1.06546 1.09147 1.10939 1.13266 1.14159 1.16508 1.19083 1.19840 1.30457 1.34887 1.45600 1.59832 1.70796 1.72356 1.76612 22.40928 22.52190 22.55894 22.59499 22.63664 22.66050 41.44062 41.51431 41.53812 41.56019</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-18.79385 -18.77427 -18.75499 -18.74841 -9.96350 -9.96213 -9.95146 -9.94997 -9.94889 -9.89969 -0.95999 -0.94399 -0.93008 -0.91001 -0.71931 -0.71484 -0.63762 -0.58006 -0.56252 -0.52015 -0.48569 -0.46402 -0.45312 -0.43846 -0.42244 -0.40151 -0.39151 -0.37356 -0.37044 -0.34391 -0.32861 -0.31964 -0.31686 -0.29463 -0.27503 -0.27391 -0.24498 -0.22863 -0.21443 -0.20678 -0.00497 0.04140 0.06171 0.08819 0.09598 0.10247 0.11282 0.11945 0.12693 0.13036 0.14028 0.15503 0.16071 0.16923 0.17174 0.17304 0.19177 0.19639 0.21314 0.23279 0.25405 0.26333 0.28635 0.29231 0.30770 0.31091 0.32361 0.34791 0.35511 0.36859 0.38131 0.39970 0.40405 0.41962 0.45194 0.46660 0.48665 0.50857 0.53217 0.56374 0.64292 0.65908 0.70328 0.70758 0.75624 0.79189 0.81312 0.83973 0.84314 0.85783 0.88777 0.90686 0.91958 0.93538 0.95526 0.98579 0.99241 1.00853 1.03197 1.06546 1.09147 1.10939 1.13266 1.14159 1.16508 1.19083 1.19840 1.30457 1.34887 1.45600 1.59832 1.70796 1.72356 1.76612 22.40928 22.52190 22.55894 22.59499 22.63664 22.66050 41.44062 41.51431 41.53812 41.56019</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="124">0.00000 0.58057 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.04574 -0.10117 0.04851 -0.00432 0.02386 0.03338 0.01874 0.02780 0.02515 0.01567 -0.00218 0.00499 -0.01396 -0.00918 0.01272 -0.00256 -0.01639 -0.01044 0.00450 -0.01053 -0.00786 -0.01035 -0.01100 -0.01829 0.02873 0.00075 0.00839 0.00487 0.00269 0.00311 0.03370 0.02800 0.03673 0.00218 0.00657 0.01251 -0.00856 -0.01945 0.01147 -0.00133 0.00165 0.00046 0.00702 -0.00507 0.00071 -0.00332 0.00386 -0.00256 -0.00236 -0.01505 0.00493 0.00790 -0.01057 0.00370 0.00121 -0.01917 -0.01118 -0.00026 -0.01477 0.00088 0.00422 -0.00167 -0.00064 -0.00795 -0.00719 -0.00006 -0.00082 -0.00616 0.01010 0.00719 -0.01002 -0.01988 -0.01005 0.00819 -0.00879 0.01128 0.00653 0.00686 -0.00722 -0.01053 -0.00697 -0.01052 0.00104 0.00060 -0.00435 0.00525 0.00210 -0.00766 -0.00416 -0.00456 0.00982 -0.01029 0.00441 -0.01052 0.00059 -0.03106 0.00701 -0.02424 0.00127 0.00892 0.00898 0.03778 0.11517 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">1.13241 0.85934 0.94634 0.91629 1.12382 1.01289 1.26634 0.33787 0.23911 0.43041 1.13231 0.85951 0.93797 0.92843 1.13862 1.02706 1.28133 0.36823 0.31615 0.49450 1.13235 0.85946 0.94505 0.92114 1.12287 1.00859 1.30682 0.41483 0.23732 0.50386 1.13234 0.85954 0.94357 0.91085 1.28385 1.04849 1.10486 0.50011 0.35162 0.32679 1.17443 0.81405 0.74294 0.53495 0.90201 0.73537 0.91538 0.09767 0.03038 0.16392 1.17443 0.81406 0.74057 0.53803 0.77885 0.85313 0.91836 0.05380 0.05462 0.14171 1.17445 0.81401 0.74450 0.53611 0.89940 0.73282 0.91647 0.02253 0.04825 0.15619 1.17426 0.81422 0.72690 0.60731 0.88836 0.86339 0.92806 0.10718 0.09675 0.20911 1.17443 0.81418 0.74541 0.61612 0.75407 0.90208 0.92177 0.06280 0.15156 0.17948 1.17443 0.81413 0.74474 0.65621 0.91567 0.71389 0.94869 0.15580 0.06550 0.21999 0.51163 0.27391 0.51395 0.29335 0.51225 0.28357 0.50923 0.26961 0.50957 0.25743 0.51618 0.25609 0.51374 0.29748 0.51320 0.25485 0.51343 0.24531 0.46551 0.17377 0.47980 0.16180 0.48569 0.15547</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.264836 -0.484107 -0.452283 -0.462038 -0.111110 -0.067556 -0.044719 -0.415557 -0.321896 -0.409047 0.214458 0.192702 0.204181 0.221152 0.232999 0.227722 0.188780 0.231950 0.241252 0.360718 0.358394 0.358842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.05499715e+00 4.38465065e-01 7.25383669e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6815 1.1145 1.8437</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4398</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.1906 -61.2428 -58.7623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7299 3.1519 -0.3596</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1253 -0.1776 2.3030 -4.7299 3.1519 -0.3596</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.4395 17.9953 17.6891 -13.3749 2.3142 25.6204 6.0320 3.0202 11.4571 -7.6460</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1107.9138 -714.7230 -123.6416 78.6628 48.2372 79.5608 -7.0975 19.9144 3.8900 -286.6734 -191.7376 -148.1811 -31.4872 31.1240 18.8769</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-536.0562045</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.449E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.034E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5801358,-0.1320555,1.7121913,-3.5165283,2.3433569,-0.2673839</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0549972 0.4384651 0.7253837</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.80099596"
                        y3="1.52135208"
                        z3="-0.37942833">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004398 0.000003461 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016044 -0.000013462 -0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000781 0.000008927 -0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032825 -0.000009731 -0.000024661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002403 0.000011079 -0.000004659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004843 -0.000018193 0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002920 -0.000001221 0.000019837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010225 0.000024210 -0.000002157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000381 -0.000002373 -0.000006499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015127 -0.000007472 0.000021583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002776 0.000003010 -0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005005 0.000005523 -0.000003119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001495 -0.000001930 -0.000002698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001406 0.000003278 -0.000004244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005658 0.000004983 -0.000002621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008283 0.000004008 0.000005548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002487 0.000000462 0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004248 -0.000008172 -0.000005006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003942 -0.000015548 0.000011624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004701 0.000007822 0.000003627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002645 0.000008979 -0.000008398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000033001 -0.000007640 0.000007727</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.18590277"
                        y3="-2.07767776"
                        z3="0.25126485"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.71978075"
                        y3="-0.86230028"
                        z3="-0.22800155"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.54742344"
                        y3="-1.76484362"
                        z3="-0.15830749"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.25814059"
                        y3="-0.72236984"
                        z3="-0.30905389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.55569483"
                        y3="-0.10295601"
                        z3="0.23060275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96228935"
                        y3="0.13974308"
                        z3="0.10176398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6904236"
                        y3="1.34633801"
                        z3="-0.25310085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.43473436"
                        y3="2.14470798"
                        z3="0.14599171"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.27250901"
                        y3="-0.35546687"
                        z3="-0.53691667"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.31003484"
                        y3="-0.75764594"
                        z3="-1.41991389"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4970164"
                        y3="-0.12966457"
                        z3="1.34352979"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.04476807"
                        y3="0.12563466"
                        z3="1.21544047"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.59148964"
                        y3="1.80776713"
                        z3="0.19185766"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.81531233"
                        y3="1.35293358"
                        z3="-1.35125108"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.44136525"
                        y3="3.15810834"
                        z3="-0.28612414"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.35891437"
                        y3="2.22468375"
                        z3="1.25314854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.11310481"
                        y3="0.30602065"
                        z3="-0.25577338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.17658601"
                        y3="-0.36329511"
                        z3="-1.63447673"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.72456014"
                        y3="-2.4313913"
                        z3="0.03622283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.51994403"
                        y3="-1.82021658"
                        z3="-0.05606663"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97311596"
                        y3="-1.78986138"
                        z3="0.73459207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192876</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.8010"
                        y3="1.52135"
                        z3="-0.37943"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1859"
                        y3="-2.07768"
                        z3="0.25127"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.71978"
                        y3="-0.8623"
                        z3="-0.2280"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.54742"
                        y3="-1.76484"
                        z3="-0.15831"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.25814"
                        y3="-0.72237"
                        z3="-0.30905"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5557"
                        y3="-0.10296"
                        z3="0.2306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96229"
                        y3="0.13974"
                        z3="0.10176"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.69042"
                        y3="1.34634"
                        z3="-0.2531"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.43473"
                        y3="2.14471"
                        z3="0.14599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.27251"
                        y3="-0.35547"
                        z3="-0.53692"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.31004"
                        y3="-0.75765"
                        z3="-1.41991"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.49702"
                        y3="-0.12967"
                        z3="1.34353"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.04477"
                        y3="0.12564"
                        z3="1.21544"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.59149"
                        y3="1.80777"
                        z3="0.19186"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.81531"
                        y3="1.35293"
                        z3="-1.35125"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.44137"
                        y3="3.15811"
                        z3="-0.28612"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.35891"
                        y3="2.22468"
                        z3="1.25315"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.11311"
                        y3="0.30602"
                        z3="-0.25577"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.17659"
                        y3="-0.3633"
                        z3="-1.63448"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.72456"
                        y3="-2.43139"
                        z3="0.03622"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.51994"
                        y3="-1.82022"
                        z3="-0.05607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97312"
                        y3="-1.78986"
                        z3="0.73459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27487.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000192876-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192876</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000203 0.000058 0.013801 0.003863</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.201545e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">598.6912471523</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.800996"
                                 y3="1.521352"
                                 z3="-0.379428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.185903"
                                 y3="-2.077678"
                                 z3="0.251265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.719781"
                                 y3="-0.8623"
                                 z3="-0.228002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.547423"
                                 y3="-1.764844"
                                 z3="-0.158307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.258141"
                                 y3="-0.72237"
                                 z3="-0.309054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.555695"
                                 y3="-0.102956"
                                 z3="0.230603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.962289"
                                 y3="0.139743"
                                 z3="0.101764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.690424"
                                 y3="1.346338"
                                 z3="-0.253101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.434734"
                                 y3="2.144708"
                                 z3="0.145992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.272509"
                                 y3="-0.355467"
                                 z3="-0.536917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.310035"
                                 y3="-0.757646"
                                 z3="-1.419914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.497016"
                                 y3="-0.129665"
                                 z3="1.34353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.044768"
                                 y3="0.125635"
                                 z3="1.21544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.59149"
                                 y3="1.807767"
                                 z3="0.191858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.815312"
                                 y3="1.352934"
                                 z3="-1.351251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.441365"
                                 y3="3.158108"
                                 z3="-0.286124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.358914"
                                 y3="2.224684"
                                 z3="1.253149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.113105"
                                 y3="0.306021"
                                 z3="-0.255773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.176586"
                                 y3="-0.363295"
                                 z3="-1.634477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.72456"
                                 y3="-2.431391"
                                 z3="0.036223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.519944"
                                 y3="-1.820217"
                                 z3="-0.056067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.973116"
                                 y3="-1.789861"
                                 z3="0.734592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.0618</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.784806 0.000000 4.254480 2.850856 0.000000 3.728000 2.781490 5.344425 0.000000 2.482139 1.468344 2.466946 2.996776 0.000000 2.926518 2.403390 1.463563 4.443951 1.535757 0.000000 1.471871 2.501530 3.830206 2.491533 1.549664 2.532932 0.000000 2.500752 3.773838 2.436860 5.258116 2.516767 1.533810 2.935760 0.000000 1.480428 4.231021 3.795182 4.926505 2.908331 2.513107 2.444077 1.540593 0.000000 2.390105 3.103390 5.027451 1.485014 2.567241 3.912543 1.539423 4.322214 3.747853 0.000000 2.740590 2.133245 2.690443 3.281945 1.112631 2.168985 2.177067 2.773747 3.300192 2.758798 0.000000 3.312899 2.589752 2.121702 4.613763 2.148754 1.114793 2.768166 2.182939 2.781243 4.218576 3.072443 0.000000 2.133320 2.701624 4.151068 2.778320 2.177330 2.790083 1.116815 3.335866 2.722003 2.193071 3.092049 2.557782 0.000000 3.452153 4.570236 2.705919 6.268540 3.478078 2.173761 3.926801 1.105814 2.183399 5.373005 3.792649 2.505567 4.135174 0.000000 2.796046 4.122151 2.643296 5.493370 2.796041 2.165474 3.361272 1.105248 2.185095 4.504670 2.593284 3.092128 4.034132 1.786200 0.000000 2.056973 5.269488 4.621497 5.760612 3.884869 3.484720 3.351303 2.200852 1.101702 4.446709 4.078708 3.818327 3.695833 2.583588 2.506168 0.000000 2.122587 4.420862 4.158963 5.133745 3.337029 2.809945 2.723645 2.193901 1.112628 4.097060 4.005240 2.616563 2.525421 2.506901 3.108688 1.802065 0.000000 2.614989 4.101532 5.948807 2.148948 3.525014 4.711849 2.186662 4.914891 4.016136 1.105988 3.768886 4.899062 2.544607 5.915912 5.156103 4.557365 4.244176 0.000000 2.649394 3.475124 5.118749 2.069043 2.795278 4.180457 2.177636 4.448012 4.034742 1.101772 2.526823 4.734814 3.105172 5.548293 4.354413 4.590425 4.633010 1.796073 0.000000 3.975272 1.000149 3.794120 1.950630 2.001417 3.264806 2.582933 4.493005 4.721938 2.652187 2.447886 3.455777 2.833984 5.384317 4.764153 5.718897 4.932936 3.644699 3.029297 0.000000 4.722212 2.368224 0.993530 5.068701 2.526860 1.990211 3.999037 3.279329 4.484368 5.034314 2.805857 2.421409 4.255613 3.637149 3.498985 5.399735 4.769206 6.024285 5.164435 3.302856 0.000000 4.113791 3.208714 5.847737 0.989499 3.559460 4.858990 2.857843 5.706127 5.238390 2.040851 4.060350 4.807196 2.760229 6.648483 6.095650 6.097781 5.242890 2.322314 2.877853 2.440345 5.549754 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.114473"
                                 y3="1.829195"
                                 z3="-0.191792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.582153"
                                 y3="-1.896697"
                                 z3="0.281249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.210704"
                                 y3="-1.732897"
                                 z3="-0.266929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.990874"
                                 y3="-0.534677"
                                 z3="-0.000973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.005735"
                                 y3="-0.650126"
                                 z3="-0.238213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.444556"
                                 y3="-0.605004"
                                 z3="0.264947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.785289"
                                 y3="0.596396"
                                 z3="0.251623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.117044"
                                 y3="0.700527"
                                 z3="-0.177687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.279987"
                                 y3="1.902465"
                                 z3="0.299919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.201819"
                                 y3="0.675144"
                                 z3="-0.345924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.001668"
                                 y3="-0.651677"
                                 z3="-1.350835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.410281"
                                 y3="-0.65804"
                                 z3="1.37795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.836594"
                                 y3="0.564122"
                                 z3="1.366793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.138198"
                                 y3="0.757466"
                                 z3="0.242824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.204941"
                                 y3="0.708798"
                                 z3="-1.279403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.666969"
                                 y3="2.853451"
                                 z3="-0.099603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.271088"
                                 y3="1.954606"
                                 z3="1.411289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.71258"
                                 y3="1.596162"
                                 z3="-0.008197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.146186"
                                 y3="0.681278"
                                 z3="-1.446273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.56401"
                                 y3="-1.861314"
                                 z3="0.09416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.660125"
                                 y3="-2.546251"
                                 z3="-0.117195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.368665"
                                 y3="-0.4344"
                                 z3="0.908052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.0618</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8042804 1.0933931 0.7205783</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3451 LenP2D= 12380.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 1.99D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-535.876503791227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-535.906810367914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030306576687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.046549030287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139738662373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.053368909165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006819878878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056348547258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002979638094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056368676200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020128941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056375751210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007075010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219029151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000156722059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219026328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219175051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219191865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219194629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219194689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.056219194706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-536.056219195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.336119086724e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.454472030861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.861126558413e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31103501.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66418 IEndB=       66418 NGot=   939524096 MDV=   909422554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422554 LenY=   909406737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523748 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=31102610.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 6.93D+01 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 1.24D+01 4.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 4.07D-02 3.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 1.67D-05 3.80D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 8.57D-10 2.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 2.87D-14 1.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 300 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 75.94 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">86.159 -3.375 79.425 2.069 -0.421 62.225</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">123.376 -5.562 125.540 4.200 -3.855 106.414</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT642.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T14:56:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.79385 -18.77427 -18.75500 -18.74842 -9.96350 -9.96213 -9.95146 -9.94998 -9.94890 -9.89969 -0.95999 -0.94399 -0.93008 -0.91002 -0.71931 -0.71484 -0.63762 -0.58006 -0.56252 -0.52015 -0.48570 -0.46402 -0.45312 -0.43846 -0.42244 -0.40151 -0.39151 -0.37356 -0.37044 -0.34391 -0.32861 -0.31964 -0.31686 -0.29463 -0.27503 -0.27391 -0.24499 -0.22863 -0.21444 -0.20678</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.00497 0.04140 0.06171 0.08819 0.09597 0.10247 0.11282 0.11945 0.12693 0.13036 0.14028 0.15502 0.16070 0.16923 0.17174 0.17304 0.19177 0.19639 0.21314 0.23278 0.25405 0.26334 0.28635 0.29231 0.30771 0.31092 0.32361 0.34792 0.35511 0.36858 0.38131 0.39971 0.40404 0.41962 0.45195 0.46660 0.48665 0.50856 0.53216 0.56373 0.64293 0.65908 0.70328 0.70759 0.75623 0.79189 0.81312 0.83972 0.84313 0.85783 0.88777 0.90685 0.91958 0.93538 0.95526 0.98579 0.99239 1.00851 1.03197 1.06545 1.09147 1.10939 1.13266 1.14158 1.16508 1.19084 1.19840 1.30458 1.34886 1.45600 1.59832 1.70796 1.72355 1.76612 22.40928 22.52190 22.55894 22.59499 22.63664 22.66050 41.44063 41.51430 41.53811 41.56018</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.264804 -0.484109 -0.452303 -0.462039 -0.111150 -0.067400 -0.044824 -0.415635 -0.321801 -0.409082 0.214472 0.192666 0.204199 0.221151 0.233011 0.227694 0.188769 0.231963 0.241253 0.360729 0.358397 0.358847</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.264804 -0.123380 -0.093906 -0.103193 0.103322 0.125265 0.159375 0.038526 0.094661 0.064133</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.82654636e-01 7.77862794e-01 7.83477274e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.61593724e+01 -3.37493178e+00 7.94250402e+01 2.06899415e+00 -4.21007999e-01 6.22248745e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.7216 -2.0753 -0.0006 0.0005 0.0006 19.2047 81.6906 115.0929 161.4708</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">81.6671 115.0895 161.4658 195.2480 246.5575 253.7760 286.0496 332.1357 342.1699 384.0433 414.4382 465.5673 484.3854 492.9010 509.0334 592.0815 640.9448 827.9932 870.0848 882.4073 920.0467 949.1202 965.6888 1007.0465 1019.3593 1053.4677 1058.6283 1074.5488 1100.5142 1125.5695 1151.0482 1180.9974 1216.9376 1252.6381 1263.2929 1272.6321 1295.3550 1315.6936 1317.6933 1329.5091 1346.2325 1360.1406 1365.8607 1396.7387 1410.1658 1457.8608 1463.2509 1470.3390 2910.5922 2927.4111 2944.8410 2964.5041 3010.0190 3014.9328 3074.3073 3089.4715 3102.9411 3396.5192 3531.3098 3583.3049</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">5.9291 3.2802 3.1980 4.6692 2.6722 2.9520 1.2130 4.6028 2.8737 5.1547 4.4977 1.7408 1.6322 2.8076 4.4621 2.8197 1.1034 2.8554 2.0128 1.8817 2.2477 5.6545 2.9826 3.1133 4.4522 2.2169 3.1337 1.8154 2.1713 2.0911 1.6556 1.4076 1.1999 1.1806 1.2664 1.1763 1.2001 1.3151 1.2301 1.2546 1.2136 1.2584 1.4140 1.7110 1.5694 1.0963 1.0944 1.0831 1.0821 1.0812 1.0696 1.0856 1.0603 1.0624 1.1016 1.0966 1.1042 1.0659 1.0651 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0233 0.0256 0.0491 0.1049 0.0957 0.1120 0.0585 0.2992 0.1982 0.4479 0.4552 0.2223 0.2256 0.4019 0.6812 0.5824 0.2671 1.1534 0.8978 0.8632 1.1210 3.0012 1.6388 1.8603 2.7257 1.4496 2.0691 1.2351 1.5494 1.5609 1.2924 1.1567 1.0469 1.0915 1.1907 1.1224 1.1864 1.3413 1.2584 1.3066 1.2959 1.3716 1.5543 1.9667 1.8388 1.3728 1.3806 1.3796 5.4013 5.4589 5.4649 5.6211 5.6603 5.6899 6.1344 6.1668 6.2638 7.2450 7.8258 8.0682</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">2.2312 4.3072 7.6441 20.2382 2.0110 21.1246 194.8452 0.6929 5.6401 3.7655 12.1671 49.9245 107.1928 13.1064 28.5759 16.4653 135.1613 10.3169 6.9853 7.3820 8.4388 63.7430 7.0480 9.5793 158.7267 25.9356 79.1366 28.4048 7.0656 5.6125 8.3265 15.1563 27.8841 18.7057 7.3402 0.5014 7.1535 15.6570 3.3427 80.0848 6.5988 9.1262 5.7622 17.6270 16.3468 11.9839 5.5702 8.6226 24.3184 28.0704 76.4681 89.9704 23.2298 38.4413 33.1379 33.4766 22.6320 143.0798 13.8791 14.6511</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.01 0.02 0.12 -0.01 0.05 0.36 0.04 0.01 -0.19 -0.04 -0.05 -0.31 0.03 -0.02 0.15 -0.03 -0.01 -0.05 0.02 0.01 0.09 0.03 0.00 -0.12 -0.03 -0.02 0.03 -0.04 0.03 -0.04 0.16 -0.15 0.15 -0.20 -0.03 -0.05 0.08 0.01 0.09 -0.03 -0.01 -0.27 0.20 0.03 -0.13 0.00 0.00 0.06 -0.11 -0.09 0.03 0.04 -0.04 0.02 -0.18 0.19 -0.03 -0.04 -0.06 0.20 -0.01 -0.01 -0.08 0.25 -0.11 -0.42 -0.02 -0.03 -0.07 0.01 0.01 0.12 -0.06 0.06 -0.18 0.07 0.09 0.13 -0.01 -0.04 0.01 -0.02 -0.04 -0.01 0.01 -0.01 -0.09 -0.01 0.02 0.13 0.05 -0.03 0.12 -0.02 -0.06 -0.17 -0.01 -0.13 0.01 -0.04 -0.18 -0.02 0.09 0.02 -0.09 0.02 0.01 0.22 -0.10 0.09 0.14 0.01 0.00 0.23 0.20 -0.10 0.12 -0.09 0.07 -0.43 -0.04 -0.36 -0.17 0.02 0.01 0.17 -0.16 -0.01 -0.17 -0.06 0.29 0.16 0.05 0.03 0.21 -0.03 -0.03 -0.03 -0.06 -0.02 0.12 0.09 0.11 0.04 -0.03 -0.03 -0.03 -0.03 0.03 -0.04 0.02 -0.06 0.00 0.05 0.01 -0.20 -0.02 -0.03 0.03 -0.04 -0.04 -0.14 -0.03 -0.03 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                        <array dataType="xsd:double" id="a1.26" size="3">0.000022959 0.000142943 -0.000007837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000072722 -0.000160119 0.000008245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000107695 0.000001365 0.000065892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000020346 0.000202950 0.000000287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000154454 -0.000125419 -0.000027740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000103898 -0.000108987 -0.000059531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009721 -0.000047171 -0.000015880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013203 0.000015304 -0.000009885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000031924 0.000006422 -0.000008764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005219 0.000000765 0.000005722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006934 -0.000029768 0.000013184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000022946 0.000012294 0.000006254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000015380 -0.000005682 -0.000016493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000004051 -0.000014197 -0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000076198 -0.000032791 0.000048594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003923 -0.000048529 0.000056321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000019339 0.000007936 -0.000008878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000009751 -0.000015156 0.000017277</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.185903"
                        y3="-2.077678"
                        z3="0.251265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.719781"
                        y3="-0.8623"
                        z3="-0.228002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.547423"
                        y3="-1.764844"
                        z3="-0.158307"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.258141"
                        y3="-0.72237"
                        z3="-0.309054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.555695"
                        y3="-0.102956"
                        z3="0.230603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.962289"
                        y3="0.139743"
                        z3="0.101764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.690424"
                        y3="1.346338"
                        z3="-0.253101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.434734"
                        y3="2.144708"
                        z3="0.145992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.272509"
                        y3="-0.355467"
                        z3="-0.536917"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.310035"
                        y3="-0.757646"
                        z3="-1.419914"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.497016"
                        y3="-0.129665"
                        z3="1.34353"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.044768"
                        y3="0.125635"
                        z3="1.21544"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.59149"
                        y3="1.807767"
                        z3="0.191858"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.815312"
                        y3="1.352934"
                        z3="-1.351251"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.441365"
                        y3="3.158108"
                        z3="-0.286124"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.358914"
                        y3="2.224684"
                        z3="1.253149"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.113105"
                        y3="0.306021"
                        z3="-0.255773"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.176586"
                        y3="-0.363295"
                        z3="-1.634477"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.72456"
                        y3="-2.431391"
                        z3="0.036223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.519944"
                        y3="-1.820217"
                        z3="-0.056067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.973116"
                        y3="-1.789861"
                        z3="0.734592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s6;s1s8;s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
