<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267534</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</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="-0.19089"
                        y3="-0.80019"
                        z3="0.60656"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.73443"
                        y3="1.53965"
                        z3="-0.8126"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.73609"
                        y3="0.00032"
                        z3="0.19487"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5226"
                        y3="1.59401"
                        z3="-0.80742"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09116"
                        y3="0.04297"
                        z3="-0.18332"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57824"
                        y3="1.48839"
                        z3="-0.19522"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.42179"
                        y3="-0.12998"
                        z3="0.55007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1546"
                        y3="-0.56891"
                        z3="0.35866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.60961"
                        y3="0.58511"
                        z3="-0.31718"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.05897"
                        y3="-1.52325"
                        z3="0.83013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.97341"
                        y3="0.78245"
                        z3="-0.54666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54196"
                        y3="0.60661"
                        z3="-0.11086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42402"
                        y3="-1.31495"
                        z3="0.60472"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.87453"
                        y3="-0.18122"
                        z3="-0.08144"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1114"
                        y3="-0.38782"
                        z3="-1.21017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1825"
                        y3="2.1496"
                        z3="-0.85119"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.49875"
                        y3="1.92088"
                        z3="0.81689"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.65831"
                        y3="-1.21952"
                        z3="0.64158"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.32608"
                        y3="0.19996"
                        z3="1.61274"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.69504"
                        y3="-2.40346"
                        z3="1.35545"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.31026"
                        y3="1.67133"
                        z3="-1.07631"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.14241"
                        y3="-2.0494"
                        z3="0.96612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.94088"
                        y3="-0.04176"
                        z3="-0.25398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5199"
                        y3="0.46619"
                        z3="-0.20914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C10H10O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/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-26094.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=000267534.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000267534</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 8 6 9 12 24 12 6 7 15 16 17 12 18 19 9 10 11 13 20 14 21 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4647 1.3876 1.4515 1.3866 1.3737 0.9973 1.2085 1.5338 1.5292 1.1137 1.1102 1.1035 1.4947 1.1187 1.1168 1.4126 1.3968 1.397 1.3991 1.0877 1.399 1.0882 1.3997 1.0891 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 6 12 1 1 1 6 6 7 2 2 2 5 5 16 5 5 5 12 12 18 1 1 9 2 2 8 8 8 13 9 9 14 3 3 4 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 9 24 6 7 15 7 15 15 5 16 17 16 17 17 12 18 19 18 19 19 9 10 10 8 11 11 13 20 20 14 21 21 4 7 7 14 22 22 13 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">113.8109 113.2368 112.7603 109.9456 102.1868 106.6018 113.6597 111.3113 112.497 109.8165 102.7009 108.1267 112.5708 112.726 110.3462 112.6012 109.4735 110.3874 110.9584 109.8385 103.1804 122.2749 116.9787 120.7372 122.0071 117.4036 120.5602 118.3989 119.9524 121.6484 118.4829 119.8379 121.6792 120.1855 109.6062 130.2023 120.9033 119.3207 119.7755 120.9076 119.3245 119.7674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">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>
                     <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">8 8 8 5 5 9 9 9 6 6 24 24 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 5 5 18 18 19 19 1 1 10 10 1 1 9 9 2 2 8 8 8 8 20 20 9 9 21 21 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 5 8 8 6 6 6 9 9 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 7 15 9 10 5 16 17 8 11 4 7 2 16 17 2 16 17 2 16 17 12 18 19 12 18 19 12 18 19 3 4 3 4 3 4 2 11 2 11 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 11 23 11 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-43.8238 -164.8296 76.9493 15.3682 -165.7322 -48.3767 -168.3392 74.9937 19.8841 -162.0674 -0.3271 178.8707 61.5132 175.2708 -59.1151 175.3525 -70.8898 54.7242 -56.3802 57.3774 -177.0085 -177.6562 -53.7283 59.1907 63.9428 -172.1293 -59.2103 -63.7134 60.2146 173.1335 154.3736 -26.5343 31.2713 -149.6366 -82.1674 96.9248 -2.0691 179.943 179.0719 1.084 -179.5597 0.6226 -0.6422 179.54 -178.6616 1.3766 -0.5833 179.4548 -0.2695 179.9831 179.545 -0.2024 -0.327 179.923 179.6341 -0.1158 0.7655 -179.4856 -179.4882 0.2606</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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 28290 LenC2= 4998 LenP2D= 17259.</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= 160 RedAO= T EigKep= 6.62D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 10 out of a maximum of 137</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="66">0.00094 0.00271 0.00810 0.01462 0.01874 0.01986 0.02013 0.02059 0.02097 0.02099 0.02112 0.02116 0.02116 0.02119 0.03840 0.04209 0.04677 0.04785 0.05044 0.05221 0.06014 0.08304 0.09607 0.10968 0.11673 0.13275 0.14546 0.15526 0.15999 0.16000 0.16007 0.16017 0.19093 0.20656 0.21998 0.22485 0.23347 0.24461 0.24548 0.24966 0.25254 0.28405 0.30843 0.31697 0.31900 0.32220 0.32621 0.33276 0.33651 0.34909 0.34921 0.35012 0.35065 0.35660 0.37121 0.39710 0.41894 0.44048 0.45500 0.45876 0.45973 0.46413 0.47741 0.48092 0.49600 0.92139</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.83444747D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00047219 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A41 A42 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="127">2.80806 2.67790 2.79156 2.67131 2.64285 1.88210 2.36480 2.90339 2.89473 2.09355 2.07816 2.09580 2.86285 2.08875 2.09121 2.68662 2.66305 2.66382 2.66780 2.06854 2.66732 2.06837 2.67710 2.06892 2.06898 1.98905 1.97914 1.91023 1.91115 1.82016 1.89696 1.99402 1.90114 1.93713 1.92523 1.84232 1.90874 1.93466 1.92129 1.93016 1.97884 1.90358 1.93023 1.89887 1.90250 1.84478 2.12867 2.05772 2.09680 2.12947 2.06058 2.09311 2.09130 2.06935 2.12250 2.09254 2.06710 2.12352 2.13299 1.93095 2.21924 2.09564 2.08807 2.09944 2.09668 2.08769 2.09879 -0.78053 -2.92151 1.29439 0.25446 -2.88787 -0.81880 -2.90965 1.29664 0.28403 -2.86406 -0.00282 3.13715 1.08115 3.11528 -1.02680 3.11497 -1.13409 1.00702 -0.99118 1.04294 -3.09914 -2.97021 -0.85158 1.17002 1.22719 -2.93736 -0.91575 -0.93059 1.18804 -3.07354 3.05399 -0.08932 0.93271 -2.21060 -1.07100 2.06887 0.01736 -3.11762 -3.12348 0.02473 3.12837 -0.00468 -0.01395 3.13618 3.13346 0.00010 -0.01449 3.13534 -0.00691 -3.14080 3.12587 -0.00802 -0.00634 -3.14067 3.12675 -0.00758 0.01714 -3.13176 -3.13221 0.00208</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00013 0.00004 0.00003 0.00006 0.00008 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00004 0.00002 0.00000 0.00003 0.00005 0.00002 0.00006 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00011 0.00000 -0.00006 0.00001 0.00009 -0.00007 0.00003 -0.00006 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00006 0.00001 -0.00009 0.00016 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00012 -0.00013 -0.00010 -0.00007 -0.00014 -0.00016 -0.00019 0.00002 0.00004 -0.00006 -0.00019 0.00020 0.00022 0.00024 0.00017 0.00019 0.00021 0.00023 0.00024 0.00026 -0.00034 -0.00033 -0.00016 -0.00035 -0.00034 -0.00017 -0.00035 -0.00034 -0.00017 -0.00076 -0.00090 -0.00078 -0.00092 -0.00092 -0.00106 0.00011 0.00009 0.00007 0.00005 -0.00007 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00037 0.00008 0.00006 0.00010 0.00017 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00010 -0.00003 0.00003 -0.00006 0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00011 0.00008 -0.00012 0.00006 -0.00002 0.00010 -0.00016 -0.00007 -0.00001 0.00005 0.00017 0.00002 0.00003 -0.00014 -0.00005 0.00023 0.00000 -0.00007 0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00009 0.00016 -0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00015 0.00009 -0.00001 -0.00030 -0.00029 -0.00066 -0.00059 -0.00057 0.00051 0.00056 0.00013 0.00028 0.00027 0.00011 0.00029 0.00033 0.00017 0.00035 0.00049 0.00034 0.00051 -0.00023 -0.00001 -0.00021 -0.00017 0.00004 -0.00016 -0.00027 -0.00006 -0.00026 0.00032 0.00047 0.00032 0.00047 0.00027 0.00043 -0.00004 -0.00009 -0.00005 -0.00010 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00003 0.00007 0.00020 -0.00001 0.00016 -0.00006 0.00016 -0.00005 0.00011 -0.00009 -0.00027 -0.00007 -0.00005 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00041 0.00010 0.00006 0.00014 0.00022 0.00006 0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00012 -0.00006 0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00011 -0.00008 -0.00011 0.00002 -0.00011 0.00015 -0.00009 0.00013 -0.00022 -0.00004 -0.00001 0.00008 0.00015 0.00003 0.00000 -0.00012 -0.00011 0.00024 -0.00009 0.00009 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00016 0.00019 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00010 -0.00002 -0.00014 -0.00040 -0.00035 -0.00081 -0.00075 -0.00076 0.00053 0.00059 0.00007 0.00009 0.00047 0.00033 0.00052 0.00051 0.00037 0.00056 0.00072 0.00058 0.00077 -0.00057 -0.00035 -0.00037 -0.00052 -0.00030 -0.00033 -0.00062 -0.00040 -0.00042 -0.00044 -0.00042 -0.00046 -0.00044 -0.00065 -0.00063 0.00006 0.00000 0.00002 -0.00004 -0.00010 -0.00003 -0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00005 0.00020 0.00000 0.00013 -0.00007 0.00015 -0.00004 0.00009 -0.00010 -0.00025 -0.00006 -0.00005 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">2.80847 2.67800 2.79162 2.67144 2.64307 1.88216 2.36481 2.90333 2.89472 2.09355 2.07819 2.09578 2.86273 2.08869 2.09124 2.68657 2.66307 2.66381 2.66781 2.06853 2.66734 2.06836 2.67707 2.06892 2.06898 1.98900 1.97902 1.91015 1.91104 1.82017 1.89686 1.99417 1.90105 1.93726 1.92501 1.84227 1.90873 1.93473 1.92144 1.93019 1.97884 1.90347 1.93012 1.89911 1.90242 1.84486 2.12870 2.05771 2.09678 2.12943 2.06059 2.09315 2.09130 2.06937 2.12248 2.09253 2.06712 2.12351 2.13283 1.93115 2.21921 2.09565 2.08805 2.09946 2.09667 2.08768 2.09882 -0.78043 -2.92153 1.29426 0.25406 -2.88823 -0.81961 -2.91040 1.29588 0.28456 -2.86346 -0.00275 3.13724 1.08163 3.11561 -1.02627 3.11548 -1.13372 1.00758 -0.99046 1.04352 -3.09836 -2.97078 -0.85193 1.16965 1.22667 -2.93766 -0.91608 -0.93121 1.18764 -3.07396 3.05355 -0.08974 0.93225 -2.21104 -1.07165 2.06824 0.01743 -3.11762 -3.12346 0.02468 3.12827 -0.00471 -0.01400 3.13620 3.13339 0.00009 -0.01450 3.13539 -0.00672 -3.14081 3.12600 -0.00809 -0.00619 -3.14071 3.12684 -0.00768 0.01689 -3.13182 -3.13225 0.00222</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">0.000135 0.000019 0.002548 0.000472</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">-1.017716e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 8 6 9 12 24 12 6 7 15 16 17 12 18 19 9 10 11 13 20 14 21 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.486 1.4171 1.4772 1.4136 1.3985 0.996 1.2514 1.5364 1.5318 1.1079 1.0997 1.1091 1.515 1.1053 1.1066 1.4217 1.4092 1.4096 1.4117 1.0946 1.4115 1.0945 1.4167 1.0948 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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="42">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 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 6 12 1 1 1 6 6 7 2 2 2 5 5 16 5 5 5 12 12 18 1 1 9 2 2 8 8 8 13 9 9 14 3 3 4 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 9 24 6 7 15 7 15 15 5 16 17 16 17 17 12 18 19 18 19 19 9 10 10 8 11 11 13 20 20 14 21 21 4 7 7 14 22 22 13 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">113.9643 113.3962 109.448 109.5007 104.2873 108.688 114.2492 108.9273 110.9894 110.3076 105.5569 109.3628 110.8476 110.0817 110.5898 113.3789 109.0674 110.5941 108.7973 109.0053 105.698 121.9639 117.8984 120.1376 122.0099 118.0625 119.9266 119.8229 118.5648 121.6104 119.8936 118.4359 121.6688 122.2113 110.6355 127.1531 120.0714 119.6379 120.2893 120.1309 119.616 120.2518</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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>
                     <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">8 8 8 5 5 9 9 9 6 6 24 24 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 5 5 18 18 19 19 1 1 10 10 1 1 9 9 2 2 8 8 8 8 20 20 9 9 21 21 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">5 5 5 8 8 6 6 6 9 9 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 7 15 9 10 5 16 17 8 11 4 7 2 16 17 2 16 17 2 16 17 12 18 19 12 18 19 12 18 19 3 4 3 4 3 4 2 11 2 11 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 11 23 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-44.7211 -167.3903 74.1633 14.5793 -165.463 -46.9138 -166.7105 74.2921 16.2736 -164.0985 -0.1618 179.7455 61.9456 178.4924 -58.8313 178.4748 -64.9783 57.698 -56.7906 59.7563 -177.5674 -170.1807 -48.7921 67.0374 70.313 -168.2983 -52.4689 -53.3189 68.0697 -176.1008 174.9806 -5.1178 53.4406 -126.6578 -61.364 118.5376 0.9947 -178.6264 -178.962 1.4169 179.2423 -0.2684 -0.7992 179.6901 179.5338 0.0056 -0.8302 179.6415 -0.3961 -179.9548 179.0994 -0.4594 -0.363 -179.9472 179.1496 -0.4346 0.982 -179.4365 -179.4622</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="-0.190892"
                                 y3="-0.800193"
                                 z3="0.606557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.734428"
                                 y3="1.539647"
                                 z3="-0.812599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.736086"
                                 y3="0.000322"
                                 z3="0.194868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.522604"
                                 y3="1.594005"
                                 z3="-0.807419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.091165"
                                 y3="0.042965"
                                 z3="-0.183324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.578243"
                                 y3="1.488387"
                                 z3="-0.19522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.421788"
                                 y3="-0.129983"
                                 z3="0.550067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.154604"
                                 y3="-0.568906"
                                 z3="0.358661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.609614"
                                 y3="0.585105"
                                 z3="-0.317175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.058974"
                                 y3="-1.523247"
                                 z3="0.830126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.973414"
                                 y3="0.782447"
                                 z3="-0.546661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.541956"
                                 y3="0.606609"
                                 z3="-0.110859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.424023"
                                 y3="-1.314951"
                                 z3="0.604718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.874531"
                                 y3="-0.181219"
                                 z3="-0.081443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.111397"
                                 y3="-0.387816"
                                 z3="-1.210167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1825"
                                 y3="2.149601"
                                 z3="-0.851192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.49875"
                                 y3="1.920881"
                                 z3="0.81689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.658309"
                                 y3="-1.21952"
                                 z3="0.641582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.326081"
                                 y3="0.199964"
                                 z3="1.612744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.69504"
                                 y3="-2.403458"
                                 z3="1.355448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.310256"
                                 y3="1.671334"
                                 z3="-1.076307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.142406"
                                 y3="-2.049398"
                                 z3="0.966118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.940882"
                                 y3="-0.041763"
                                 z3="-0.253976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.519899"
                                 y3="0.466188"
                                 z3="-0.209136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.888784 0.000000 4.633476 5.771571 0.000000 4.339564 4.257382 2.239853 0.000000 1.464691 2.443120 3.664737 2.950782 0.000000 2.455705 1.451513 4.433302 3.009187 1.533778 0.000000 2.330079 3.821809 2.345020 2.454934 1.529160 2.563832 0.000000 1.387554 2.448345 5.920395 5.283389 2.389898 2.746270 3.608306 0.000000 2.452377 1.386559 6.393127 5.253368 2.757905 2.370129 4.185172 1.412632 0.000000 2.373750 3.719447 6.992686 6.599457 3.661076 4.132334 4.700728 1.396757 2.442002 0.000000 3.721222 2.378473 7.784470 6.551707 4.147246 3.638149 5.580640 2.440048 1.396982 2.836894 0.000000 3.704512 4.432884 1.373681 1.208520 2.515814 3.093258 1.494713 4.864151 5.155745 6.065654 6.532296 0.000000 3.651382 4.170304 8.275585 7.662361 4.780363 4.951438 5.964951 2.401539 2.784274 1.399126 2.434707 7.261495 0.000000 4.169429 3.654616 8.616962 7.641732 4.971798 4.756861 6.328117 2.782444 2.402638 2.434799 1.398961 7.458272 1.399687 0.000000 2.077949 2.698193 3.906807 3.147021 1.113727 2.198752 2.209531 2.762024 3.024551 3.937417 4.300632 2.846924 4.972265 5.116266 0.000000 3.436510 2.012001 4.282711 2.405554 2.211856 1.110239 2.948875 3.783660 3.244799 5.179169 4.385598 2.914781 5.944985 5.621281 2.563670 0.000000 2.746500 2.078774 4.693663 3.448031 2.208609 1.103511 2.824060 3.023672 2.741459 4.290005 3.900157 3.442257 5.089575 4.934715 3.132791 1.817230 0.000000 2.503040 4.608504 2.450454 3.280630 2.174920 3.515633 1.118664 3.878356 4.731919 4.730809 6.093939 2.163734 6.083192 6.654234 2.552184 3.969554 3.815304 0.000000 2.563544 4.128408 2.803275 3.038455 2.185298 2.825545 1.116829 3.778763 4.400297 4.776050 5.752127 2.148143 6.031151 6.439189 3.128861 3.343627 2.633264 1.751704 0.000000 2.586124 4.601226 6.963080 6.919647 4.014442 4.766429 4.771331 2.156673 3.425854 1.087742 3.924570 6.215842 2.176655 3.428292 4.303636 5.820639 4.878798 4.567599 4.797231 0.000000 4.604184 2.592638 8.315755 6.838586 4.777187 3.991267 6.224642 3.424127 2.156005 3.924989 1.088167 7.001324 3.428802 2.177180 4.879450 4.523745 4.260868 6.850690 6.415935 5.012613 0.000000 4.524077 5.259220 9.144605 8.670190 5.752344 6.012417 6.851707 3.389369 3.873304 2.153141 3.416780 8.201443 1.089081 2.158526 5.924485 7.020601 6.109477 6.858844 6.878886 2.503305 4.325254 0.000000 5.258406 4.528485 9.687463 8.637860 6.033056 5.727613 7.406968 3.871577 3.390325 3.416938 2.153118 8.508784 2.158524 1.089183 6.137111 6.531045 5.881184 7.741889 7.506785 4.324736 2.503971 2.481288 0.000000 5.537815 6.374409 0.997303 2.370464 4.448985 5.046291 3.245012 6.778112 7.131323 7.904254 8.505898 1.985355 9.155794 9.417577 4.600682 4.696716 5.327363 3.428415 3.686542 7.920741 8.954105 10.053334 10.473202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1381775 0.3452358 0.3011110</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.98201 -9.95989 -9.95871 -9.95825 -9.93640 -9.90106 -9.89995 -9.89777 -9.89737 -1.05203 -1.00702 -0.97134 -0.96375 -0.78760 -0.74999 -0.69326 -0.68153 -0.64524 -0.61430 -0.56791 -0.55475 -0.52077 -0.50695 -0.47740 -0.45364 -0.44955 -0.44019 -0.42593 -0.41455 -0.39943 -0.39491 -0.38687 -0.38159 -0.35839 -0.35040 -0.34539 -0.33393 -0.32334 -0.31683 -0.29484 -0.29334 -0.27795 -0.26336 -0.25118 -0.20893 -0.18477</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.05847 -0.03183 -0.01766 0.02439 0.02766 0.07679 0.08407 0.10353 0.11134 0.11379 0.12221 0.14137 0.14814 0.15345 0.15514 0.16195 0.16703 0.17651 0.18432 0.19610 0.21408 0.22078 0.23528 0.24731 0.25032 0.25931 0.26855 0.27980 0.28307 0.28750 0.30712 0.31539 0.33388 0.34923 0.35860 0.36257 0.36647 0.37244 0.37795 0.38589 0.38895 0.40475 0.41305 0.41578 0.42167 0.43276 0.45046 0.46193 0.47514 0.48108 0.49567 0.50471 0.52357 0.53710 0.61095 0.61331 0.62688 0.63051 0.64233 0.65123 0.67044 0.70351 0.71647 0.77411 0.79112 0.81052 0.82130 0.83630 0.86589 0.87844 0.88763 0.89887 0.92687 0.94181 0.95866 0.96854 0.99071 1.00582 1.04759 1.05924 1.09270 1.10419 1.12618 1.14195 1.17110 1.20331 1.21583 1.28649 1.32075 1.38594 1.47821 1.52971 1.68611 1.78028 1.82139 22.28478 22.38207 22.49001 22.53416 22.56647 22.59612 22.62675 22.63834 22.67707 22.78880 41.43769 41.52120 41.56131 41.57899</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string"
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                        <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  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">12  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">13  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">14  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13232 0.85933 0.94364 0.91652 0.98992 1.22666 1.22503 0.18202 0.40631 0.39444 1.13231 0.85935 0.94578 0.89910 1.01344 1.19984 1.23116 0.18501 0.37587 0.40374 1.13232 0.85942 0.95166 0.87747 0.99446 1.22917 1.24070 0.19591 0.45161 0.47908 1.13245 0.85923 0.97403 0.82987 1.31172 1.06015 1.04188 0.45022 0.24423 0.30428 1.17442 0.81405 0.74553 0.55414 0.81566 0.85200 0.88910 0.02125 0.05894 0.10962 1.17436 0.81412 0.74615 0.63224 0.74998 0.91877 0.94218 0.06882 0.10584 0.21447 1.17419 0.81415 0.72509 0.66753 0.86108 0.93500 0.91062 0.09476 0.21374 0.16344 1.17432 0.81400 0.77057 0.23786 0.78086 0.92181 0.88260 -0.03205 0.03905 0.17499 1.17432 0.81400 0.77005 0.23901 0.89886 0.82817 0.85820 -0.08476 0.07819 0.18231 1.17432 0.81408 0.74938 0.54757 0.92225 0.89551 0.82565 0.04106 0.18301 0.23237 1.17432 0.81408 0.74958 0.55137 0.90556 0.91114 0.82601 0.06872 0.15861 0.22738 1.17460 0.81396 0.81044 0.21248 0.85480 0.82730 0.78362 0.07799 0.11642 0.14333 1.17437 0.81416 0.75304 0.51382 0.92096 0.89408 0.81187 0.04443 0.10378 0.19388 1.17437 0.81416 0.75320 0.51243 0.93960 0.87881 0.80820 0.14444 0.01878 0.17852 0.51084 0.22860 0.50457 0.21630 0.51312 0.27085 0.49717 0.21902 0.49759 0.23353 0.51453 0.23100 0.51397 0.22971 0.51889 0.25093 0.51882 0.25090 0.46969 0.15090</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8981 -0.6064 0.8329</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.6633 -83.3892 -83.3511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0957 -0.1393 2.4641</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.8045 -5.9213 -5.8833 -1.0957 -0.1393 2.4641</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.1752 -47.0615 -2.7650 16.5159 -7.1562 -10.4358 -2.9644 -14.7456 10.2089 -17.7088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2777.4219 -598.1590 -243.4088 125.6298 17.4194 234.2305 108.7950 -42.8837 121.4300 -723.1609 -673.1698 -137.1988 37.6360 -15.6711 79.4790</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="-0.183895"
                                 y3="-0.79919"
                                 z3="0.648077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.745289"
                                 y3="1.60313"
                                 z3="-0.730046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.836931"
                                 y3="0.182407"
                                 z3="0.359759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.532401"
                                 y3="1.189831"
                                 z3="-1.27456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.10244"
                                 y3="0.07223"
                                 z3="-0.129726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.586905"
                                 y3="1.519198"
                                 z3="-0.097258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.466683"
                                 y3="-0.124719"
                                 z3="0.538512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.18933"
                                 y3="-0.565689"
                                 z3="0.387582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.638974"
                                 y3="0.599229"
                                 z3="-0.292138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.117188"
                                 y3="-1.531417"
                                 z3="0.826183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.012924"
                                 y3="0.774234"
                                 z3="-0.554246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.611464"
                                 y3="0.491966"
                                 z3="-0.238829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.494007"
                                 y3="-1.347629"
                                 z3="0.574009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.940483"
                                 y3="-0.199466"
                                 z3="-0.12549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.120659"
                                 y3="-0.279273"
                                 z3="-1.180183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.236876"
                                 y3="2.179625"
                                 z3="-0.689501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.519355"
                                 y3="1.875958"
                                 z3="0.950669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.658248"
                                 y3="-1.206931"
                                 z3="0.65619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.461657"
                                 y3="0.291686"
                                 z3="1.563789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.743176"
                                 y3="-2.415989"
                                 z3="1.351398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.331495"
                                 y3="1.677279"
                                 z3="-1.084364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.212142"
                                 y3="-2.10018"
                                 z3="0.915461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.006654"
                                 y3="-0.058519"
                                 z3="-0.330728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.575646"
                                 y3="0.599229"
                                 z3="-0.16226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.921258 0.000000 4.764179 5.862364 0.000000 4.343413 4.331968 2.321142 0.000000 1.485960 2.473488 3.768044 2.909361 0.000000 2.468373 1.477229 4.478683 3.189118 1.536407 0.000000 2.382864 3.861537 2.396738 2.480126 1.531826 2.576865 0.000000 1.417084 2.479927 6.072581 5.304650 2.434494 2.781516 3.685603 0.000000 2.482425 1.413596 6.521967 5.296894 2.796330 2.416373 4.250941 1.421700 0.000000 2.421334 3.758901 7.177361 6.613333 3.721754 4.179846 4.803481 1.409227 2.453362 0.000000 3.760439 2.420773 7.925017 6.597944 4.196338 3.704400 5.659359 2.451108 1.409634 2.832659 0.000000 3.768543 4.522972 1.398537 1.251401 2.546228 3.197375 1.514952 4.955668 5.251804 6.168126 6.637897 0.000000 3.719305 4.238276 8.472983 7.695864 4.861952 5.032210 6.084949 2.440844 2.825175 1.411737 2.450858 7.384615 0.000000 4.238935 3.718077 8.799107 7.687295 5.050239 4.842710 6.441915 2.822446 2.441849 2.450343 1.411484 7.584380 1.416658 0.000000 2.119051 2.688462 4.049104 2.825539 1.107857 2.166130 2.188511 2.806417 3.029186 4.009617 4.311402 2.772195 5.051111 5.170484 0.000000 3.430922 2.064696 4.248556 2.567377 2.184613 1.099717 2.886250 3.818813 3.305459 5.226746 4.478194 2.947875 6.034835 5.725663 2.510071 0.000000 2.713027 2.120982 4.675334 3.808000 2.181897 1.109050 2.822174 3.032872 2.798748 4.310112 3.994441 3.590470 5.161440 5.035440 3.089841 1.815821 0.000000 2.507737 4.626247 2.600921 3.199438 2.162049 3.505699 1.105318 3.909885 4.756854 4.789466 6.127999 2.143812 6.154413 6.720808 2.568462 3.911514 3.763746 0.000000 2.686400 4.155246 2.665250 3.163761 2.182573 2.789365 1.106622 3.930428 4.511565 4.983331 5.889819 2.147464 6.255954 6.639450 3.107033 3.184606 2.580382 1.763019 0.000000 2.611953 4.634814 7.143725 6.908640 4.059864 4.797246 4.861442 2.158540 3.435638 1.094624 3.926992 6.297395 2.193430 3.452873 4.379042 5.845138 4.868309 4.617106 5.005720 0.000000 4.635970 2.611417 8.428720 6.883811 4.811164 4.043912 6.284886 3.433133 2.157415 3.926890 1.094533 7.093981 3.453503 2.193736 4.864047 4.612838 4.360032 6.872061 6.518680 5.021009 0.000000 4.592298 5.333035 9.349049 8.694729 5.835801 6.095600 6.975045 3.430847 3.919987 2.172624 3.443896 8.322284 1.094824 2.184054 6.012171 7.112273 6.180451 6.933064 7.119055 2.526969 4.363947 0.000000 5.333709 4.591270 9.870713 8.681282 6.113798 5.816493 7.524010 3.917289 3.431529 3.443383 2.172187 8.636170 2.183679 1.094856 6.189852 6.642264 5.993409 7.813039 7.712815 4.363199 2.527275 2.520440 0.000000 5.628784 6.425296 0.995965 2.400181 4.504260 5.073274 3.268154 6.886528 7.215789 8.043406 8.599292 1.968599 9.305427 9.549659 4.653477 4.647641 5.332422 3.527504 3.573620 8.059023 9.019403 10.210244 10.604060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0929672 0.3322312 0.2937716</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= 156 156 156 157 157 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 28290 LenC2= 4979 LenP2D= 17142.</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= 160 RedAO= T EigKep= 6.97D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24.</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">-686.844794672191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.840773937934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004020734257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.026606626290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185832688357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.945835919625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080770706665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.085644181992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139808262367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.094651706931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009007524939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095193982719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000542275788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095279028496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085045776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095282907609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003879113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174133532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108774077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174225687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174328391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174392766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174411849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174412664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174412688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.095174412707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-687.095174413</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.845928678613e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.347919046561e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.105978960732e+03</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=85137518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97318 IEndB=       97318 NGot=   402653184 MDV=   319602227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319602227 LenY=   319576186</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=  12880 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">-7.46754185e-01 -2.38587844e-01 3.27673096e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007386686 -0.005278275 0.006412809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004025902 0.009017390 -0.008942030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023475352 -0.017766004 0.009873317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011531234 0.056203713 -0.039790329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008135758 0.000036181 0.004392099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008731562 0.011409649 -0.013053864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005354821 -0.012102379 0.006177852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006967185 -0.001921270 0.002882543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005563580 -0.002018817 -0.002500300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003433798 -0.000459894 0.000557139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093046 -0.001283207 -0.000183248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010939461 -0.039165766 0.028097869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006493796 -0.010393788 0.005454826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012167711 0.004154061 -0.003336061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002992442 0.006525020 0.001179897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002784516 -0.006435336 0.008486353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004511723 -0.002354088 0.004681592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204990 0.009394528 -0.004443999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001177135 0.002577888 -0.006650307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689592 -0.002790956 0.001743462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322357 0.003440721 -0.001890684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002974609 -0.002811304 0.001280430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004164883 0.000390084 -0.000480370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004816760 0.001631848 0.000051006</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056203713</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011913249</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">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">-687.105737451651</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105960340767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222889116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105960116158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000224609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105960866615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000750458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105962888981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002022366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105961026737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001862244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963290523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002263786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963288885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963317777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963318471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963318560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963318567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105963318582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-687.105963319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.839394423306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.324120947653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.094475769904e+03</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=85137518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97318 IEndB=       97318 NGot=   402653184 MDV=   319602227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319602227 LenY=   319576186</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=  12880 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">
                  <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="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">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 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 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="160">-18.829112 -18.799964 -18.796181 -18.787773 -10.060815 -9.981502 -9.964661 -9.963484 -9.962674 -9.940265 -9.906470 -9.905335 -9.904072 -9.903753 -1.036970 -0.991340 -0.957444 -0.956793 -0.782979 -0.748250 -0.690376 -0.678756 -0.647305 -0.609769 -0.563507 -0.552190 -0.520358 -0.501297 -0.477456 -0.448921 -0.447761 -0.440159 -0.425629 -0.412523 -0.397487 -0.389636 -0.385734 -0.383543 -0.358439 -0.353782 -0.346735 -0.330871 -0.323666 -0.321869 -0.296595 -0.289877 -0.276734 -0.264332 -0.253735 -0.209415 -0.187202 -0.071719 -0.035040 -0.023926 0.015663 0.022177 0.066388 0.080377 0.101044 0.106816 0.107715 0.120037 0.139181 0.140871 0.146192 0.147888 0.150148 0.159974 0.165929 0.171843 0.189371 0.196714 0.216905 0.228014 0.241659 0.251192 0.255302 0.262853 0.275684 0.279876 0.285667 0.305872 0.312603 0.332061 0.341804 0.355204 0.358159 0.361592 0.363869 0.372546 0.380604 0.384893 0.400067 0.407889 0.412168 0.413716 0.428186 0.439977 0.453399 0.466554 0.478599 0.482879 0.494878 0.504961 0.527962 0.595458 0.607175 0.613469 0.621443 0.628519 0.642498 0.660731 0.689416 0.699497 0.753745 0.779644 0.803134 0.825450 0.850603 0.863867 0.867625 0.880280 0.892906 0.917105 0.943561 0.950533 0.963522 0.999106 1.013480 1.036034 1.062232 1.079857 1.107500 1.130501 1.138626 1.175720 1.192349 1.208954 1.262976 1.313834 1.381175 1.470201 1.549230 1.673685 1.770011 1.801183 22.278221 22.367459 22.481475 22.531173 22.561609 22.590720 22.624021 22.627060 22.665272 22.770481 41.435447 41.506016 41.552714 41.567792</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1299.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 12:32:14 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.276187 -0.245606 -0.411796 -0.208048 -0.034714 -0.366917 -0.559608 0.235991 0.241659 -0.385204 -0.386782 0.185065 -0.224384 -0.222523 0.260558 0.279131 0.216034 0.283803 0.268880 0.254469 0.256316 0.230174 0.230275 0.379412</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                                rows="160">1.13237 0.85930 0.94551 0.92553 0.97395 1.21789 1.22552 0.19994 0.40891 0.40450 1.13237 0.85931 0.94858 0.91025 1.00183 1.18027 1.23590 0.20160 0.37721 0.41136 1.13237 0.85936 0.95517 0.89070 0.99117 1.23940 1.21324 0.20562 0.47634 0.44315 1.13255 0.85915 0.97769 0.85483 1.30684 1.02807 1.03882 0.45825 0.31923 0.25776 1.17443 0.81407 0.74491 0.55202 0.81039 0.83986 0.89903 0.02147 0.04721 0.11604 1.17438 0.81413 0.74528 0.63086 0.74888 0.91763 0.93378 0.07610 0.11198 0.19306 1.17420 0.81415 0.72661 0.66116 0.85174 0.94130 0.91346 0.08358 0.21579 0.15981 1.17437 0.81402 0.76897 0.27050 0.76987 0.91652 0.87143 -0.02704 0.03016 0.17782 1.17437 0.81403 0.76884 0.26914 0.88843 0.81714 0.85388 -0.08588 0.06975 0.18415 1.17435 0.81410 0.74922 0.55690 0.91388 0.89149 0.82223 0.03489 0.17928 0.23333 1.17435 0.81410 0.74926 0.56114 0.89581 0.90938 0.82257 0.06423 0.15369 0.22962 1.17470 0.81400 0.80994 0.24396 0.83897 0.76290 0.81503 0.08563 0.15692 0.11279 1.17440 0.81419 0.75301 0.52558 0.91266 0.88995 0.80642 0.04946 0.10598 0.19503 1.17440 0.81419 0.75326 0.52393 0.93320 0.87243 0.80295 0.14140 0.02364 0.18433 0.51174 0.23050 0.50991 0.22064 0.51084 0.27984 0.50110 0.21190 0.50253 0.23063 0.51161 0.24029 0.51127 0.23867 0.51567 0.25546 0.51565 0.25533 0.47148 0.14630</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.293427 -0.258681 -0.406497 -0.233192 -0.019435 -0.346088 -0.541787 0.233371 0.246153 -0.369676 -0.374149 0.185165 -0.226660 -0.223741 0.257760 0.269452 0.209328 0.286992 0.266841 0.248104 0.250057 0.228867 0.229017 0.382225</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">-7.44533870e-01 -1.45350827e-01 4.71024698e-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">-1.8924 -0.3694 1.1972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.3416 -81.1576 -86.4106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6430 -1.3649 2.6535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9617 -3.8543 -9.1073 -2.6430 -1.3649 2.6535</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.8682 -39.5589 3.3315 6.0816 -3.2683 -9.4175 6.9489 -15.3811 10.5916 -18.5815</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2872.3845 -564.6597 -281.8770 96.0110 3.5380 205.9134 104.4534 -71.0870 125.1860 -696.6651 -739.9368 -140.4612 35.8939 -17.0131 87.7987</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">-687.1059633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.392E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.592E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6366814,-2.865601,-6.7710804,-1.9649938,-1.0147967,1.9728211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7445339 -0.1453508 0.4710247</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="-0.18389469"
                        y3="-0.79919049"
                        z3="0.64807697">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000054953 -0.000090837 0.000073164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026352 0.000022695 -0.000056635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000071739 -0.000015000 0.000028852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003102 -0.000019626 0.000019465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000104365 0.000079296 -0.000075591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028106 -0.000014392 0.000055265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000053647 -0.000004916 -0.000058440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031253 0.000048540 -0.000030190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038038 -0.000070908 0.000043268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002474 -0.000010571 0.000018702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002604 0.000015847 -0.000011183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000116318 0.000027228 0.000004866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006864 0.000004020 -0.000021921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004655 -0.000009661 0.000025273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017400 0.000002376 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002014 0.000011565 -0.000008970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008279 0.000001689 -0.000011268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000029628 0.000008060 0.000007289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002294 0.000009745 0.000007891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005736 0.000004759 0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001711 -0.000007418 0.000003052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001659 0.000000432 0.000004507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001074 -0.000000726 -0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015406 0.000007805 -0.000015557</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74528943"
                        y3="1.60312986"
                        z3="-0.73004578"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.83693084"
                        y3="0.18240699"
                        z3="0.35975943"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.53240125"
                        y3="1.18983086"
                        z3="-1.27455959"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.10244048"
                        y3="0.07223049"
                        z3="-0.12972581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.58690467"
                        y3="1.51919783"
                        z3="-0.09725795"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.46668345"
                        y3="-0.1247186"
                        z3="0.53851198"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18933038"
                        y3="-0.56568904"
                        z3="0.38758181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63897408"
                        y3="0.59922905"
                        z3="-0.29213774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11718793"
                        y3="-1.53141747"
                        z3="0.82618288"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.01292443"
                        y3="0.77423437"
                        z3="-0.55424616"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61146359"
                        y3="0.49196588"
                        z3="-0.23882922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49400721"
                        y3="-1.34762911"
                        z3="0.5740092"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.94048281"
                        y3="-0.19946579"
                        z3="-0.12549047"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.12065922"
                        y3="-0.27927311"
                        z3="-1.18018333"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23687564"
                        y3="2.17962509"
                        z3="-0.68950055"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51935496"
                        y3="1.87595803"
                        z3="0.95066911"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.65824844"
                        y3="-1.20693077"
                        z3="0.65619007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.46165704"
                        y3="0.29168638"
                        z3="1.56378921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.74317565"
                        y3="-2.41598872"
                        z3="1.35139819"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.33149492"
                        y3="1.67727884"
                        z3="-1.0843643"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.21214185"
                        y3="-2.10017998"
                        z3="0.91546135"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.00665383"
                        y3="-0.05851904"
                        z3="-0.33072834"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.57564626"
                        y3="0.59922943"
                        z3="-0.16225996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267534</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10O4)]</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="-0.1839"
                        y3="-0.79919"
                        z3="0.64808"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74529"
                        y3="1.60313"
                        z3="-0.73005"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.83693"
                        y3="0.18241"
                        z3="0.35976"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5324"
                        y3="1.18983"
                        z3="-1.27456"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.10244"
                        y3="0.07223"
                        z3="-0.12973"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.58691"
                        y3="1.5192"
                        z3="-0.09726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.46668"
                        y3="-0.12472"
                        z3="0.53851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18933"
                        y3="-0.56569"
                        z3="0.38758"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63897"
                        y3="0.59923"
                        z3="-0.29214"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11719"
                        y3="-1.53142"
                        z3="0.82618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.01292"
                        y3="0.77423"
                        z3="-0.55425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61146"
                        y3="0.49197"
                        z3="-0.23883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49401"
                        y3="-1.34763"
                        z3="0.57401"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.94048"
                        y3="-0.19947"
                        z3="-0.12549"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.12066"
                        y3="-0.27927"
                        z3="-1.18018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23688"
                        y3="2.17963"
                        z3="-0.6895"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51936"
                        y3="1.87596"
                        z3="0.95067"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.65825"
                        y3="-1.20693"
                        z3="0.65619"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.46166"
                        y3="0.29169"
                        z3="1.56379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.74318"
                        y3="-2.41599"
                        z3="1.3514"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3315"
                        y3="1.67728"
                        z3="-1.08436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.21214"
                        y3="-2.10018"
                        z3="0.91546"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.00665"
                        y3="-0.05852"
                        z3="-0.33073"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.57565"
                        y3="0.59923"
                        z3="-0.16226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C10H10O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/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-26698.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=000267534-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=3GB</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">000267534</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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">0.000183 0.000059 0.029267 0.007689</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">-1.686926e-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">858.5997847243</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-0.183895"
                                 y3="-0.79919"
                                 z3="0.648077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.745289"
                                 y3="1.60313"
                                 z3="-0.730046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.836931"
                                 y3="0.182407"
                                 z3="0.359759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.532401"
                                 y3="1.189831"
                                 z3="-1.27456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.10244"
                                 y3="0.07223"
                                 z3="-0.129726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.586905"
                                 y3="1.519198"
                                 z3="-0.097258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.466683"
                                 y3="-0.124719"
                                 z3="0.538512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.18933"
                                 y3="-0.565689"
                                 z3="0.387582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.638974"
                                 y3="0.599229"
                                 z3="-0.292138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.117188"
                                 y3="-1.531417"
                                 z3="0.826183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.012924"
                                 y3="0.774234"
                                 z3="-0.554246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.611464"
                                 y3="0.491966"
                                 z3="-0.238829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.494007"
                                 y3="-1.347629"
                                 z3="0.574009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.940483"
                                 y3="-0.199466"
                                 z3="-0.12549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.120659"
                                 y3="-0.279273"
                                 z3="-1.180183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.236876"
                                 y3="2.179625"
                                 z3="-0.689501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.519355"
                                 y3="1.875958"
                                 z3="0.950669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.658248"
                                 y3="-1.206931"
                                 z3="0.65619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.461657"
                                 y3="0.291686"
                                 z3="1.563789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.743176"
                                 y3="-2.415989"
                                 z3="1.351398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.331495"
                                 y3="1.677279"
                                 z3="-1.084364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.212142"
                                 y3="-2.10018"
                                 z3="0.915461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.006654"
                                 y3="-0.058519"
                                 z3="-0.330728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.575646"
                                 y3="0.599229"
                                 z3="-0.16226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.921258 0.000000 4.764179 5.862364 0.000000 4.343412 4.331968 2.321142 0.000000 1.485959 2.473488 3.768044 2.909362 0.000000 2.468373 1.477229 4.478682 3.189117 1.536407 0.000000 2.382863 3.861537 2.396738 2.480126 1.531826 2.576865 0.000000 1.417084 2.479928 6.072581 5.304650 2.434493 2.781517 3.685602 0.000000 2.482424 1.413596 6.521967 5.296894 2.796329 2.416373 4.250941 1.421701 0.000000 2.421335 3.758901 7.177361 6.613333 3.721754 4.179846 4.803481 1.409227 2.453362 0.000000 3.760438 2.420773 7.925017 6.597943 4.196337 3.704400 5.659358 2.451108 1.409633 2.832658 0.000000 3.768543 4.522972 1.398536 1.251401 2.546229 3.197375 1.514953 4.955668 5.251804 6.168126 6.637897 0.000000 3.719306 4.238277 8.472983 7.695864 4.861951 5.032210 6.084948 2.440844 2.825175 1.411737 2.450858 7.384615 0.000000 4.238935 3.718078 8.799107 7.687295 5.050239 4.842711 6.441914 2.822447 2.441849 2.450343 1.411485 7.584380 1.416657 0.000000 2.119051 2.688462 4.049105 2.825539 1.107857 2.166130 2.188511 2.806416 3.029185 4.009616 4.311401 2.772195 5.051110 5.170484 0.000000 3.430922 2.064696 4.248555 2.567376 2.184613 1.099717 2.886251 3.818813 3.305459 5.226746 4.478194 2.947875 6.034835 5.725664 2.510071 0.000000 2.713026 2.120981 4.675334 3.808000 2.181897 1.109050 2.822174 3.032872 2.798748 4.310111 3.994441 3.590470 5.161440 5.035440 3.089841 1.815821 0.000000 2.507736 4.626247 2.600921 3.199439 2.162049 3.505699 1.105318 3.909885 4.756854 4.789465 6.127998 2.143812 6.154412 6.720808 2.568462 3.911514 3.763746 0.000000 2.686399 4.155246 2.665250 3.163761 2.182573 2.789365 1.106622 3.930428 4.511565 4.983331 5.889818 2.147464 6.255953 6.639450 3.107033 3.184606 2.580382 1.763019 0.000000 2.611954 4.634814 7.143726 6.908640 4.059864 4.797247 4.861442 2.158540 3.435638 1.094625 3.926991 6.297396 2.193430 3.452873 4.379042 5.845139 4.868310 4.617106 5.005720 0.000000 4.635970 2.611417 8.428720 6.883811 4.811164 4.043912 6.284886 3.433133 2.157415 3.926890 1.094533 7.093982 3.453503 2.193736 4.864047 4.612839 4.360032 6.872061 6.518680 5.021010 0.000000 4.592299 5.333036 9.349050 8.694729 5.835800 6.095601 6.975044 3.430847 3.919987 2.172624 3.443896 8.322284 1.094824 2.184054 6.012170 7.112273 6.180451 6.933064 7.119055 2.526968 4.363947 0.000000 5.333709 4.591270 9.870713 8.681282 6.113798 5.816494 7.524010 3.917289 3.431529 3.443383 2.172187 8.636170 2.183679 1.094856 6.189852 6.642264 5.993409 7.813039 7.712814 4.363199 2.527275 2.520440 0.000000 5.628783 6.425295 0.995964 2.400182 4.504260 5.073274 3.268154 6.886527 7.215789 8.043405 8.599292 1.968598 9.305426 9.549658 4.653476 4.647640 5.332422 3.527504 3.573619 8.059023 9.019403 10.210244 10.604060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10O4</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="0.124054"
                                 y3="-1.150504"
                                 z3="0.076998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6757"
                                 y3="1.717476"
                                 z3="0.141191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.625287"
                                 y3="-0.785756"
                                 z3="0.167142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.527963"
                                 y3="1.074057"
                                 z3="-0.684138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.930181"
                                 y3="-0.135841"
                                 z3="-0.182082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.608763"
                                 y3="1.148336"
                                 z3="0.597744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.230161"
                                 y3="-0.823456"
                                 z3="0.246551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.443656"
                                 y3="-0.637345"
                                 z3="0.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.709799"
                                 y3="0.759061"
                                 z3="0.039538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.506606"
                                 y3="-1.559069"
                                 z3="-0.062216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.037758"
                                 y3="1.22332"
                                 z3="-0.050205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.474944"
                                 y3="-0.055977"
                                 z3="-0.149144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.83663"
                                 y3="-1.091988"
                                 z3="-0.13885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.101087"
                                 y3="0.29976"
                                 z3="-0.143253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.941978"
                                 y3="0.095111"
                                 z3="-1.265534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.362111"
                                 y3="1.924853"
                                 z3="0.400597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.548888"
                                 y3="0.92969"
                                 z3="1.683377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.272964"
                                 y3="-1.830162"
                                 z3="-0.207803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.240935"
                                 y3="-0.988118"
                                 z3="1.3408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.272587"
                                 y3="-2.628344"
                                 z3="-0.071647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.214241"
                                 y3="2.303457"
                                 z3="-0.037525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.66007"
                                 y3="-1.810731"
                                 z3="-0.202046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.130822"
                                 y3="0.665336"
                                 z3="-0.21187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.431795"
                                 y3="-0.264081"
                                 z3="-0.096189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0929674 0.3322312 0.2937716</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= 5460 NPrTT= 28290 LenC2= 4979 LenP2D= 17142.</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= 160 RedAO= T EigKep= 6.97D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24.</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">-686.858804870974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.817163129485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041641741489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.012324484996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195161355512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.954283436695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058041048301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.088277404061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133993967366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.104959699983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016682295922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105765787001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000806087018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105905281586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139494585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105912907896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007626311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941216400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028308503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105940974980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941426811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000451831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941471140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941494401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941497531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941497612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941497629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.105941497608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-687.105941498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.839394806307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.324120985236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.094475778383e+03</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=85137782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97582 IEndB=       97582 NGot=   402653184 MDV=   319601963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319601963 LenY=   319575922</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=  12880 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652780 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=85047422.</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= 12880 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.68D+02 9.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 8.90D+01 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 4.38D-01 7.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 2.57D-04 1.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 4.07D-08 2.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 6.41D-12 1.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.22D-15 4.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 351 with 75 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 116.68 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">171.378 -3.154 115.193 -4.968 -2.430 63.472</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.845 -1.452 253.986 -12.300 -14.545 103.477</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">PT916.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 12:36:55 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.82911 -18.79995 -18.79617 -18.78777 -10.06082 -9.98150 -9.96466 -9.96349 -9.96267 -9.94027 -9.90647 -9.90534 -9.90408 -9.90376 -1.03697 -0.99133 -0.95744 -0.95679 -0.78298 -0.74825 -0.69038 -0.67876 -0.64730 -0.60977 -0.56351 -0.55219 -0.52036 -0.50130 -0.47746 -0.44892 -0.44776 -0.44016 -0.42563 -0.41252 -0.39749 -0.38964 -0.38573 -0.38354 -0.35844 -0.35378 -0.34674 -0.33087 -0.32367 -0.32187 -0.29660 -0.28987 -0.27674 -0.26433 -0.25373 -0.20941 -0.18720</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.07172 -0.03504 -0.02393 0.01568 0.02218 0.06639 0.08038 0.10104 0.10681 0.10771 0.12004 0.13918 0.14087 0.14619 0.14788 0.15015 0.15998 0.16594 0.17185 0.18937 0.19671 0.21690 0.22801 0.24165 0.25120 0.25530 0.26284 0.27566 0.27984 0.28565 0.30588 0.31260 0.33210 0.34183 0.35521 0.35816 0.36159 0.36383 0.37256 0.38061 0.38490 0.40000 0.40788 0.41216 0.41372 0.42817 0.43997 0.45339 0.46654 0.47862 0.48289 0.49488 0.50493 0.52796 0.59546 0.60722 0.61350 0.62147 0.62864 0.64250 0.66075 0.68943 0.69950 0.75375 0.77964 0.80315 0.82546 0.85060 0.86387 0.86761 0.88028 0.89293 0.91711 0.94357 0.95053 0.96350 0.99911 1.01346 1.03604 1.06227 1.07987 1.10749 1.13050 1.13861 1.17572 1.19234 1.20895 1.26295 1.31383 1.38118 1.47021 1.54922 1.67368 1.77002 1.80119 22.27822 22.36746 22.48148 22.53117 22.56161 22.59072 22.62402 22.62706 22.66527 22.77048 41.43545 41.50602 41.55272 41.56780</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.293475 -0.258714 -0.406489 -0.233196 -0.019297 -0.346071 -0.541949 0.233339 0.246201 -0.369720 -0.374147 0.185207 -0.226674 -0.223729 0.257717 0.269440 0.209307 0.287026 0.266877 0.248148 0.250085 0.228879 0.229022 0.382213</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.293475 -0.258714 -0.024276 -0.233196 0.238419 0.132676 0.011954 0.233339 0.246201 -0.121571 -0.124062 0.185207 0.002205 0.005292</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">-7.00564453e-01 -4.61470277e-01 3.06422346e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71378285e+02 -3.15425380e+00 1.15192600e+02 -4.96774725e+00 -2.43001567e+00 6.34718070e+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">-10.4305 -7.2888 -2.7356 0.0005 0.0010 0.0012 33.2195 40.5197 81.0555</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">33.2160 40.5109 81.0351 125.3391 150.0551 222.8676 236.1661 286.2809 291.5769 378.0564 445.7564 450.1611 475.1805 499.9241 514.5946 543.3912 560.4242 599.5713 643.5275 664.7176 711.4155 719.1154 754.5526 808.2754 844.7731 848.9110 886.8595 898.8885 932.4445 966.7370 979.2481 1020.2405 1029.0492 1060.3318 1068.0145 1093.5941 1146.0146 1161.4530 1166.2361 1182.2483 1226.4600 1238.5608 1249.8172 1269.6639 1309.3408 1319.9655 1362.8112 1376.9923 1392.9043 1436.0282 1443.5048 1461.1053 1475.1545 1591.9913 1612.6702 1662.2771 2983.8677 3007.6761 3015.5837 3068.1035 3120.1613 3137.6188 3150.9221 3163.3234 3175.4612 3515.3753</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">9.7293 5.9720 4.7857 4.1573 3.2247 6.4447 3.5566 6.3342 5.2119 3.4654 3.3506 3.2839 5.1855 3.3161 2.6143 4.8392 4.8098 5.3889 1.3972 3.6726 4.3390 5.9769 1.2370 5.7861 2.1830 1.5726 4.1404 2.6706 1.3670 1.2921 7.2766 2.3471 2.0497 2.9689 2.3204 2.2261 1.9458 1.0803 2.5140 1.2181 1.5234 1.8669 1.6139 1.4506 1.3849 1.3191 1.6030 2.3650 4.0637 1.0864 2.2935 1.2322 2.4404 7.5427 7.0921 8.2317 1.0690 1.0741 1.0709 1.0981 1.0978 1.0852 1.0898 1.0947 1.1007 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0063 0.0058 0.0185 0.0385 0.0428 0.1886 0.1169 0.3059 0.2611 0.2918 0.3923 0.3921 0.6899 0.4883 0.4079 0.8419 0.8900 1.1414 0.3409 0.9561 1.2939 1.8210 0.4149 2.2272 0.9179 0.6677 1.9187 1.2714 0.7002 0.7115 4.1111 1.4394 1.2788 1.9667 1.5594 1.5686 1.5057 0.8586 2.0146 1.0031 1.3501 1.6873 1.4853 1.3777 1.3989 1.3541 1.7541 2.6421 4.6453 1.3200 2.8157 1.5499 3.1289 11.2631 10.8671 13.4013 5.6075 5.7250 5.7378 6.0902 6.2967 6.2944 6.3749 6.4543 6.5390 7.7473</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.6701 0.2290 1.7169 6.3675 2.8345 1.9561 4.7715 0.6449 1.1478 3.2364 11.3972 4.6069 4.5268 24.8833 35.9590 4.5046 2.2888 27.1283 120.1931 20.2143 0.3907 17.4752 110.0004 14.5831 16.4184 5.3069 16.0652 23.4214 5.6752 0.0084 53.6774 60.7269 183.3610 67.5898 64.4954 17.6107 21.7905 4.6732 17.7393 1.6201 51.9725 161.8438 36.5995 2.0737 6.8548 15.8633 66.8866 45.9537 37.3164 37.8387 5.4601 18.2518 161.2957 24.5807 3.5566 196.9477 37.1413 17.5718 21.3783 4.8672 4.7564 1.2568 12.3678 14.6498 14.4695 31.9528</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        y3="-0.79919"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="0.745289"
                        y3="1.60313"
                        z3="-0.730046"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.836931"
                        y3="0.182407"
                        z3="0.359759"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.532401"
                        y3="1.189831"
                        z3="-1.27456"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.10244"
                        y3="0.07223"
                        z3="-0.129726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.586905"
                        y3="1.519198"
                        z3="-0.097258"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.466683"
                        y3="-0.124719"
                        z3="0.538512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18933"
                        y3="-0.565689"
                        z3="0.387582"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.638974"
                        y3="0.599229"
                        z3="-0.292138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.117188"
                        y3="-1.531417"
                        z3="0.826183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.012924"
                        y3="0.774234"
                        z3="-0.554246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.611464"
                        y3="0.491966"
                        z3="-0.238829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.494007"
                        y3="-1.347629"
                        z3="0.574009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.940483"
                        y3="-0.199466"
                        z3="-0.12549"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.120659"
                        y3="-0.279273"
                        z3="-1.180183"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.236876"
                        y3="2.179625"
                        z3="-0.689501"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.519355"
                        y3="1.875958"
                        z3="0.950669"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.658248"
                        y3="-1.206931"
                        z3="0.65619"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.461657"
                        y3="0.291686"
                        z3="1.563789"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.743176"
                        y3="-2.415989"
                        z3="1.351398"/>
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                        id="a21"
                        x3="3.331495"
                        y3="1.677279"
                        z3="-1.084364"/>
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                        id="a22"
                        x3="4.212142"
                        y3="-2.10018"
                        z3="0.915461"/>
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                        id="a23"
                        x3="5.006654"
                        y3="-0.058519"
                        z3="-0.330728"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.575646"
                        y3="0.599229"
                        z3="-0.16226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O4/c11-10(12)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,10,7,6,5,9,8,12,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.1/rA:24OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s2s8;s8;s9;s3s4s7;s10;s11s13;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
