<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000082452</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.6380"
                        y3="-0.0085"
                        z3="0.9837"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.0098"
                        y3="-0.0157"
                        z3="0.6538"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4002"
                        y3="0.0205"
                        z3="-0.9468"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3574"
                        y3="0.0171"
                        z3="0.2533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0297"
                        y3="0.0105"
                        z3="-0.5241"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.8174"
                        y3="-0.0230"
                        z3="-0.1761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7040"
                        y3="1.2140"
                        z3="-0.3174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6930"
                        y3="-1.2018"
                        z3="-0.3346"/>
                  <atom elementType="C" id="a9" x3="2.0414" y3="1.2051" z3="0.0787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0304"
                        y3="-1.2107"
                        z3="0.0615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7046"
                        y3="-0.0073"
                        z3="0.2680"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.6025"
                        y3="-0.8496"
                        z3="-1.5849"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5969"
                        y3="0.8986"
                        z3="-1.5754"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1867"
                        y3="0.9028"
                        z3="0.8791"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1479"
                        y3="-0.8429"
                        z3="0.9030"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.0712"
                        y3="0.8507"
                        z3="-0.7840"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.0422"
                        y3="-0.9253"
                        z3="-0.7536"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1978"
                        y3="2.1651"
                        z3="-0.4597"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1783"
                        y3="-2.1463"
                        z3="-0.4904"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5553"
                        y3="2.1495"
                        z3="0.2368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5416"
                        y3="-2.1583"
                        z3="0.2080"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4274"
                        y3="-0.8035"
                        z3="1.5026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.3160"
                        y3="0.9026"
                        z3="0.7497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/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-16598.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=000082452.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000082452</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 22 11 23 4 5 12 13 6 14 15 7 8 16 17 9 18 10 19 11 20 11 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4208 0.9724 1.3611 0.9727 1.5351 1.4911 1.0978 1.0977 1.5224 1.0978 1.098 1.3949 1.3948 1.0942 1.0946 1.3949 1.0868 1.3949 1.0869 1.3948 1.0867 1.3948 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 7 1 1 1 4 4 16 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">22 23 5 12 13 12 13 13 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.587 108.9039 112.1059 109.7399 109.7388 109.6438 109.8493 105.5544 112.1822 110.2978 110.2032 109.3389 109.2235 105.3632 119.985 120.0242 119.9908 108.8676 108.1427 108.6908 110.9844 111.5602 108.5087 120.0039 120.6972 119.2988 120.0054 120.7051 119.2894 119.9979 119.2865 120.7156 120.0006 119.6648 120.3347 119.9861 120.0124 120.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">22 22 22 23 23 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 6 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">4 16 17 9 10 6 14 15 6 14 15 6 14 15 7 8 7 8 7 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 2 10 2 10 2 9 2 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-61.2128 178.1081 60.4944 0.0157 179.9936 -177.9554 59.8966 -56.0227 -55.8655 -178.0134 66.0673 59.6933 -62.4547 -178.374 -89.958 90.0064 147.8972 -32.1383 32.3304 -147.7052 -179.3443 -60.4289 60.7108 -56.6522 62.2632 -176.597 58.1658 177.0812 -61.7791 179.9663 0.0919 0.0018 -179.8725 -179.9663 -0.0894 -0.0018 179.8751 0.0059 -179.9761 179.882 -0.1 -0.0059 179.9691 -179.8845 0.0905 179.9644 -0.0136 -0.0539 179.9682 -179.9643 0.0136 0.0608 -179.9613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3810 LenP2D= 13377.</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= 134 RedAO= T EigKep= 6.72D-04 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 8 out of a maximum of 124</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="63">0.00213 0.00301 0.00456 0.01130 0.01649 0.02155 0.02157 0.02157 0.02158 0.02158 0.02161 0.02167 0.02176 0.02207 0.03603 0.04156 0.04878 0.05326 0.05528 0.05988 0.08093 0.09281 0.11974 0.12203 0.12853 0.14094 0.14760 0.16001 0.16013 0.16095 0.16591 0.17312 0.21511 0.22016 0.22060 0.22621 0.23040 0.23648 0.24931 0.25013 0.28536 0.30489 0.33386 0.33916 0.33937 0.33941 0.34186 0.34358 0.34923 0.35183 0.35185 0.35238 0.35600 0.39774 0.42260 0.42840 0.45794 0.46462 0.46704 0.48984 0.51143 0.53156 0.53714</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.15576410D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170182 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.78235 1.87224 2.66117 1.86939 2.93895 2.87548 2.09428 2.09378 2.90840 2.09088 2.09768 2.67822 2.68408 2.08576 2.10290 2.66916 2.07298 2.66321 2.07331 2.67476 2.07526 2.67102 2.06752 1.89632 1.93314 1.96358 1.89914 1.89388 1.92004 1.92277 1.86134 1.95882 1.91650 1.90261 1.90441 1.91642 1.86261 2.11262 2.11271 2.05724 1.96736 1.81802 1.93364 1.93145 1.92270 1.88679 2.11894 2.08543 2.07881 2.12240 2.08372 2.07705 2.08557 2.09611 2.10150 2.08421 2.12293 2.07603 2.14571 2.03948 2.09799 -1.01456 -3.10925 1.14904 0.00525 -3.14140 -3.13199 1.02976 -1.00502 -0.99971 -3.12114 1.12726 1.01914 -1.10229 -3.13707 -1.52377 1.57929 2.63900 -0.54113 0.59185 -2.58828 -3.11026 -1.08222 1.00330 -0.98193 1.04611 3.13163 1.05386 3.08189 -1.11577 3.10009 -0.04508 -0.00415 3.13386 -3.09961 0.04751 0.00463 -3.13143 -0.00006 3.13733 -3.13809 -0.00070 -0.00087 -3.13716 3.13521 -0.00108 3.14034 0.00397 0.00295 -3.13341 -3.14019 -0.00351 -0.00375 3.13292</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">-0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00018 0.00006 -0.00015 0.00003 -0.00013 0.00002 0.00000 0.00002 0.00008 0.00001 0.00003 0.00007 -0.00005 0.00003 0.00005 -0.00012 0.00003 0.00002 0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00005 0.00006 -0.00012 -0.00005 0.00004 -0.00006 0.00007 0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00009 -0.00008 0.00006 0.00002 0.00004 0.00000 -0.00008 -0.00004 0.00004 -0.00002 -0.00003 0.00007 0.00003 -0.00010 0.00003 0.00008 -0.00011 -0.00001 -0.00007 0.00008 0.00006 -0.00001 -0.00005 0.00129 0.00125 0.00126 0.00004 0.00002 0.00014 0.00016 0.00008 0.00004 0.00006 -0.00002 0.00015 0.00017 0.00009 0.00135 0.00129 0.00135 0.00129 0.00141 0.00135 0.00016 0.00022 0.00012 0.00019 0.00026 0.00016 0.00019 0.00025 0.00015 -0.00002 -0.00010 0.00003 -0.00004 0.00004 0.00007 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00007 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">-0.00003 -0.00002 0.00007 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00009 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00020 -0.00014 -0.00019 0.00000 0.00002 0.00006 0.00009 0.00003 0.00007 0.00011 0.00004 0.00006 0.00010 0.00003 0.00123 0.00124 0.00121 0.00121 0.00120 0.00121 0.00021 0.00022 0.00017 0.00021 0.00022 0.00017 0.00023 0.00024 0.00020 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00004 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">-0.00021 0.00004 -0.00008 0.00003 -0.00011 0.00002 0.00001 0.00002 0.00007 0.00004 0.00001 0.00010 -0.00008 0.00004 0.00006 -0.00012 0.00003 0.00005 0.00003 0.00008 0.00002 0.00000 -0.00001 0.00002 0.00007 0.00003 0.00007 0.00003 -0.00012 -0.00004 0.00004 -0.00011 0.00011 0.00003 -0.00005 -0.00003 0.00006 -0.00006 0.00012 -0.00007 0.00006 0.00006 0.00008 -0.00007 -0.00010 -0.00003 0.00005 -0.00004 -0.00001 0.00004 0.00003 -0.00007 0.00001 0.00011 -0.00012 0.00000 -0.00006 0.00005 0.00001 0.00003 -0.00004 0.00109 0.00111 0.00107 0.00003 0.00003 0.00019 0.00025 0.00010 0.00011 0.00017 0.00002 0.00021 0.00027 0.00012 0.00258 0.00253 0.00256 0.00251 0.00261 0.00256 0.00037 0.00044 0.00030 0.00040 0.00047 0.00033 0.00042 0.00049 0.00035 -0.00005 -0.00010 0.00000 -0.00005 0.00007 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.78214 1.87228 2.66108 1.86942 2.93884 2.87550 2.09429 2.09380 2.90847 2.09091 2.09770 2.67833 2.68400 2.08580 2.10296 2.66903 2.07301 2.66325 2.07334 2.67484 2.07528 2.67103 2.06751 1.89635 1.93321 1.96360 1.89921 1.89391 1.91993 1.92273 1.86138 1.95871 1.91661 1.90264 1.90437 1.91639 1.86267 2.11256 2.11283 2.05718 1.96742 1.81808 1.93372 1.93138 1.92260 1.88677 2.11900 2.08538 2.07880 2.12245 2.08374 2.07698 2.08558 2.09623 2.10137 2.08421 2.12288 2.07609 2.14572 2.03951 2.09795 -1.01347 -3.10815 1.15011 0.00529 -3.14137 -3.13180 1.03002 -1.00492 -0.99960 -3.12097 1.12728 1.01935 -1.10202 -3.13695 -1.52119 1.58182 2.64156 -0.53862 0.59446 -2.58572 -3.10989 -1.08178 1.00360 -0.98152 1.04658 3.13196 1.05428 3.08238 -1.11542 3.10004 -0.04518 -0.00416 3.13381 -3.09954 0.04755 0.00466 -3.13144 -0.00008 3.13733 -3.13806 -0.00065 -0.00089 -3.13718 3.13524 -0.00106 3.14037 0.00400 0.00296 -3.13340 -3.14020 -0.00352 -0.00376 3.13292</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">0.000043 0.000008 0.006932 0.001702</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">-7.354277e-08</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 22 11 23 4 5 12 13 6 14 15 7 8 16 17 9 18 10 19 11 20 11 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4724 0.9907 1.4082 0.9892 1.5552 1.5216 1.1082 1.108 1.5391 1.1064 1.11 1.4173 1.4204 1.1037 1.1128 1.4125 1.097 1.4093 1.0971 1.4154 1.0982 1.4134 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 7 1 1 1 4 4 16 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">22 23 5 12 13 12 13 13 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">108.6514 110.7606 112.5047 108.8126 108.5112 110.0104 110.1668 106.6469 112.2319 109.8076 109.0113 109.1149 109.803 106.7197 121.0442 121.0491 117.8714 112.7212 104.1648 110.7896 110.664 110.1624 108.1054 121.4066 119.4862 119.1069 121.6048 119.3883 119.0062 119.4944 120.0984 120.4068 119.4162 121.6351 118.948 122.9401 116.8534 120.2059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">22 22 22 23 23 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 6 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">4 16 17 9 10 6 14 15 6 14 15 6 14 15 7 8 7 8 7 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 2 10 2 10 2 9 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-58.13 -178.1471 65.835 0.3009 -179.9892 -179.45 59.0011 -57.5836 -57.2792 -178.8281 64.5872 58.3925 -63.1564 -179.7411 -87.3057 90.4864 151.2035 -31.0044 33.9105 -148.2974 -178.2046 -62.0068 57.485 -56.2602 59.9376 179.4295 60.3815 176.5794 -63.9288 177.6222 -2.5828 -0.238 179.557 -177.5946 2.7224 0.2655 -179.4175 -0.0036 179.756 -179.7994 -0.0398 -0.0497 -179.7461 179.6345 -0.062 179.9281 0.2276 0.1693 -179.5312 -179.9196 -0.2013 -0.2149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-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="-4.6380"
                                 y3="-0.0085"
                                 z3="0.9837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.0098"
                                 y3="-0.0157"
                                 z3="0.6538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4002"
                                 y3="0.0205"
                                 z3="-0.9468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.3574"
                                 y3="0.0171"
                                 z3="0.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0297"
                                 y3="0.0105"
                                 z3="-0.5241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.8174"
                                 y3="-0.0230"
                                 z3="-0.1761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7040"
                                 y3="1.2140"
                                 z3="-0.3174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6930"
                                 y3="-1.2018"
                                 z3="-0.3346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.0414" y3="1.2051" z3="0.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0304"
                                 y3="-1.2107"
                                 z3="0.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7046"
                                 y3="-0.0073"
                                 z3="0.2680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.6025"
                                 y3="-0.8496"
                                 z3="-1.5849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.5969"
                                 y3="0.8986"
                                 z3="-1.5754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.1867"
                                 y3="0.9028"
                                 z3="0.8791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1479"
                                 y3="-0.8429"
                                 z3="0.9030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.0712"
                                 y3="0.8507"
                                 z3="-0.7840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.0422"
                                 y3="-0.9253"
                                 z3="-0.7536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1978"
                                 y3="2.1651"
                                 z3="-0.4597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1783"
                                 y3="-2.1463"
                                 z3="-0.4904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5553"
                                 y3="2.1495"
                                 z3="0.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5416"
                                 y3="-2.1583"
                                 z3="0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4274"
                                 y3="-0.8035"
                                 z3="1.5026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.3160"
                                 y3="0.9026"
                                 z3="0.7497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4394199 0.4156663 0.4015308</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.90212 -9.90147 -9.90077 -9.89807 -9.89455 -9.89124 -0.99165 -0.94087 -0.78788 -0.72654 -0.68485 -0.67384 -0.61099 -0.57088 -0.55396 -0.53034 -0.50165 -0.46071 -0.43550 -0.43034 -0.40676 -0.39245 -0.38577 -0.37997 -0.36451 -0.36033 -0.33137 -0.32709 -0.31384 -0.29626 -0.29103 -0.28801 -0.26453 -0.23020 -0.21421 -0.18916</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.03762 -0.01750 0.03813 0.04753 0.08601 0.09281 0.10246 0.11921 0.12315 0.13557 0.14379 0.15539 0.15955 0.17095 0.18036 0.18866 0.20041 0.21186 0.22134 0.22526 0.23806 0.24936 0.26694 0.27670 0.29431 0.30502 0.31176 0.31535 0.32394 0.33240 0.34790 0.35455 0.37458 0.37598 0.38145 0.39855 0.40292 0.41423 0.41966 0.43761 0.44332 0.44510 0.47077 0.49129 0.51052 0.51800 0.54504 0.59080 0.61645 0.65616 0.66049 0.66774 0.67887 0.70644 0.71777 0.75681 0.76279 0.79841 0.85856 0.87097 0.88175 0.90155 0.92243 0.94930 0.97105 0.98391 1.00994 1.02859 1.05983 1.06607 1.07143 1.08506 1.13866 1.16981 1.17451 1.22357 1.26062 1.34494 1.40686 1.47405 1.65325 1.72763 22.30093 22.49499 22.54311 22.57960 22.62311 22.66168 22.69289 22.71098 22.80337 41.49794 41.52554</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="134">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.79140 -18.75076 -9.96219 -9.93485 -9.90314 -9.90212 -9.90147 -9.90077 -9.89807 -9.89455 -9.89124 -0.99165 -0.94087 -0.78788 -0.72654 -0.68485 -0.67384 -0.61099 -0.57088 -0.55396 -0.53034 -0.50165 -0.46071 -0.43550 -0.43034 -0.40676 -0.39245 -0.38577 -0.37997 -0.36451 -0.36033 -0.33137 -0.32709 -0.31384 -0.29626 -0.29103 -0.28801 -0.26453 -0.23020 -0.21421 -0.18916 -0.03762 -0.01750 0.03813 0.04753 0.08601 0.09281 0.10246 0.11921 0.12315 0.13557 0.14379 0.15539 0.15955 0.17095 0.18036 0.18866 0.20041 0.21186 0.22134 0.22526 0.23806 0.24936 0.26694 0.27670 0.29431 0.30502 0.31176 0.31535 0.32394 0.33240 0.34790 0.35455 0.37458 0.37598 0.38145 0.39855 0.40292 0.41423 0.41966 0.43761 0.44332 0.44510 0.47077 0.49129 0.51052 0.51800 0.54504 0.59080 0.61645 0.65616 0.66049 0.66774 0.67887 0.70644 0.71777 0.75681 0.76279 0.79841 0.85856 0.87097 0.88175 0.90155 0.92243 0.94930 0.97105 0.98391 1.00994 1.02859 1.05983 1.06607 1.07143 1.08506 1.13866 1.16981 1.17451 1.22357 1.26062 1.34494 1.40686 1.47405 1.65325 1.72763 22.30093 22.49499 22.54311 22.57960 22.62311 22.66168 22.69289 22.71098 22.80337 41.49794 41.52554</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13228 0.85955 0.94426 0.88874 1.24590 1.16115 1.06111 0.47495 0.36369 0.28544 1.13223 0.85950 0.94668 0.88070 1.06780 1.12356 1.29540 0.29264 0.31007 0.50414 1.17420 0.81416 0.72158 0.68161 0.87801 0.93754 0.88863 0.07828 0.25180 0.14781 1.17429 0.81418 0.73148 0.59239 0.86508 0.92891 0.88067 0.05258 0.21794 0.15939 1.17432 0.81397 0.75551 0.35514 0.90420 0.92125 0.79368 -0.14051 -0.28496 0.16395 1.17434 0.81424 0.74526 0.58338 0.84269 0.97202 0.80040 0.07964 0.25823 0.06609 1.17435 0.81401 0.75244 0.52846 0.91174 0.93980 0.78154 0.10869 0.16162 0.23417 1.17436 0.81402 0.75244 0.53063 0.91422 0.93837 0.78016 0.10934 0.14945 0.24044 1.17428 0.81410 0.74510 0.52139 0.92350 0.91293 0.82304 0.14866 0.09584 0.26994 1.17430 0.81411 0.74881 0.51998 0.91954 0.92728 0.80359 0.08459 0.13380 0.23567 1.17438 0.81403 0.77817 0.26694 0.77943 0.97544 0.81414 0.00757 -0.09056 0.17335 0.51778 0.27558 0.51769 0.27032 0.51520 0.24547 0.51844 0.27587 0.52108 0.25991 0.52357 0.28849 0.52059 0.23883 0.52066 0.23782 0.51932 0.26252 0.51575 0.23427 0.50004 0.16672 0.49384 0.15343</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0048 0.2583 -0.5104</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1562</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.6842 -57.4811 -67.8164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.1322 4.6226 -1.1898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0236 10.1794 -0.1558 14.1322 4.6226 -1.1898</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.0502 -0.5122 5.0366 12.7036 6.7447 -12.0563 -2.7272 -2.7770 1.9028 18.6258</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3417.8419 -307.0733 -208.1282 280.3624 105.5070 -5.2626 -0.1269 -20.6933 -4.8453 -461.6850 -512.5845 -92.2751 -24.6051 2.5307 18.5313</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="-4.782124"
                                 y3="0.025708"
                                 z3="0.996965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.096345"
                                 y3="-0.045641"
                                 z3="0.695879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.433068"
                                 y3="-0.009114"
                                 z3="-0.972104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.386724"
                                 y3="0.00063"
                                 z3="0.256379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.034504"
                                 y3="0.003406"
                                 z3="-0.570277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.869019"
                                 y3="-0.025781"
                                 z3="-0.156907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.717971"
                                 y3="1.222815"
                                 z3="-0.336779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.750163"
                                 y3="-1.207379"
                                 z3="-0.37218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.066002"
                                 y3="1.242049"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.09526"
                                 y3="-1.209918"
                                 z3="0.048368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.752842"
                                 y3="0.019815"
                                 z3="0.278956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.65048"
                                 y3="-0.905677"
                                 z3="-1.586199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.663756"
                                 y3="0.871646"
                                 z3="-1.603504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.197813"
                                 y3="0.901377"
                                 z3="0.870538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.159402"
                                 y3="-0.876515"
                                 z3="0.897582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.125563"
                                 y3="0.872537"
                                 z3="-0.744654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.076223"
                                 y3="-0.92076"
                                 z3="-0.784936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.19277"
                                 y3="2.173831"
                                 z3="-0.488719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.248116"
                                 y3="-2.165631"
                                 z3="-0.555037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.576011"
                                 y3="2.199504"
                                 z3="0.25528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.648224"
                                 y3="-2.142175"
                                 z3="0.197174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.58631"
                                 y3="-0.743006"
                                 z3="1.590527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.466374"
                                 y3="0.861877"
                                 z3="0.830347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 8.883859 0.000000 3.885179 5.775631 0.000000 2.507396 6.498114 1.555226 0.000000 5.065238 4.254893 1.521640 2.558458 0.000000 1.472355 8.010909 2.568790 1.539059 3.925457 0.000000 5.784720 3.753501 2.558956 3.388909 1.417254 4.757292 0.000000 5.831060 3.699638 2.561688 3.419712 1.420356 4.772773 2.430665 0.000000 7.014906 2.480771 3.863329 4.625735 2.467783 6.073726 1.412456 2.817745 0.000000 7.051596 2.403987 3.864245 4.647243 2.470140 6.084155 2.821959 1.409309 2.452408 0.000000 7.569100 1.408230 4.368962 5.139651 2.847951 6.636347 2.442752 2.437356 1.415422 1.413445 0.000000 4.165021 6.242880 1.108244 2.181408 2.167418 2.781907 3.420686 2.707020 4.606105 4.098163 4.870789 0.000000 4.147561 6.269557 1.107980 2.177273 2.169212 2.785894 2.720392 3.415481 4.110675 4.603453 4.876023 1.777457 0.000000 2.731564 6.367400 2.192979 1.106446 2.804556 2.169837 3.172182 3.831679 4.349027 4.854277 5.063211 3.098479 2.531202 0.000000 2.775348 6.313906 2.185331 1.110045 2.782461 2.181396 3.769630 3.191760 4.796192 4.351375 5.031525 2.535551 3.091466 1.778513 0.000000 2.044853 8.397497 2.842282 2.187658 4.253463 1.103737 4.873282 5.313896 6.257756 6.607884 7.006237 3.161689 2.607320 2.515133 3.101921 0.000000 2.137584 8.351618 2.802213 2.188082 4.218795 1.112808 5.270679 4.852476 6.569672 6.234197 6.975147 2.554697 3.114927 3.096643 2.550888 1.794428 0.000000 5.618830 4.644053 2.764464 3.454238 2.177716 4.631039 1.096975 3.428827 2.169285 3.918889 3.432649 3.753053 2.526879 3.030117 4.093795 4.517395 5.280960 0.000000 5.702104 4.568152 2.766025 3.506204 2.179584 4.657067 3.427823 1.097149 3.914844 2.165508 3.427152 2.501089 3.738929 4.173891 3.093228 5.328741 4.505826 4.340322 0.000000 7.708283 2.747038 4.738901 5.428055 3.458851 6.830828 2.181001 3.915901 1.098178 3.449361 2.186978 5.558455 4.816005 4.985286 5.683184 6.904477 7.420938 2.496805 5.012994 0.000000 7.781352 2.596385 4.751221 5.472277 3.467569 6.861411 3.915883 2.191037 3.435790 1.094082 2.166064 4.815413 5.560461 5.762005 5.020531 7.473935 6.904678 5.012745 2.515331 4.342668 0.000000 0.990748 8.756439 4.128997 2.677896 5.155398 2.020506 5.976150 5.704893 7.103649 6.873110 7.494349 4.328642 4.620634 2.987859 2.527426 2.876688 2.436105 5.972505 5.477133 7.857487 7.499173 0.000000 9.287715 0.989238 6.229837 6.930810 4.726541 8.440461 3.942459 4.420193 2.542165 3.244381 1.987283 6.810275 6.595621 6.664425 6.850360 8.735108 8.874846 4.660993 5.373899 2.386089 3.568039 9.225216 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3181451 0.3968862 0.3844884</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= 130 130 130 130 130 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3795 LenP2D= 13254.</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= 134 RedAO= T EigKep= 7.61D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 130 130 130 130 130 MxSgAt= 23 MxSgA2= 23.</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">-499.695596914536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.765774131435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070177216899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.918942319097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153168187662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.927604531344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008662212247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931387704776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003783173433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.932064653302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000676948525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.932077064275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012410973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.932079238386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002174111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880686390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000198551996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880894607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880872717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880980324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880982989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880983071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880983094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.931880983102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-499.931880983</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.982282424825e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.315366144782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.429064826880e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   402653184 MDV=   361668578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668578 LenY=   361650181</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=   9045 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">3.95305175e-01 1.01614027e-01 -2.00795129e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028302240 0.015502395 0.015952749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028302420 -0.016559382 0.008108420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005937263 -0.000929042 -0.003162351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288651 0.001564789 -0.008067572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013106823 0.001544326 -0.008264848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012556413 -0.000747787 -0.006645874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004191632 0.006479659 0.001984148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006227047 -0.004340198 0.002693341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005227395 0.011954604 -0.000785790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004547567 -0.016746817 0.001986523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014827856 0.002251990 -0.004236565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003108414 -0.006110911 -0.002760086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299803 0.006053723 -0.002105125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168594 0.005827694 0.001686619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002839326 -0.007483669 0.002849768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003292823 0.005324664 -0.001207988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002440642 -0.007929227 -0.011901401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055278 0.004733214 -0.001779443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003513488 -0.004838406 -0.001814847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005429430 0.006763105 0.001493009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005479901 -0.003202936 0.001405064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531273 -0.011118626 0.011522413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010005673 0.012006839 0.003049839</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028302420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008534267</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-499.942986913403</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002306250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015392847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002129256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002433426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002437571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002440239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002440312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002440322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002440321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-499.943002440</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.974304404944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.293052353066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.322694277115e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   402653184 MDV=   361668578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668578 LenY=   361650181</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="134">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.792852 -18.755242 -9.968246 -9.941232 -9.911820 -9.911363 -9.909269 -9.907609 -9.904817 -9.904567 -9.898576 -0.969766 -0.920558 -0.779825 -0.722247 -0.680413 -0.671744 -0.608730 -0.564715 -0.549483 -0.526757 -0.493954 -0.452668 -0.429606 -0.426553 -0.404433 -0.387234 -0.379653 -0.378017 -0.357908 -0.354174 -0.328016 -0.324259 -0.314695 -0.298636 -0.292519 -0.284392 -0.268153 -0.229405 -0.216179 -0.192536 -0.041466 -0.026368 0.031005 0.040908 0.081586 0.085860 0.093903 0.114181 0.115918 0.129632 0.139756 0.144844 0.154372 0.160750 0.167859 0.184079 0.189507 0.199515 0.205297 0.212168 0.230435 0.243546 0.255503 0.275348 0.290676 0.300936 0.305412 0.309853 0.317796 0.330483 0.341174 0.342512 0.366681 0.369915 0.372980 0.384290 0.392395 0.406445 0.413610 0.429776 0.435612 0.438593 0.457661 0.473853 0.502423 0.513407 0.531149 0.576009 0.605466 0.631598 0.647174 0.668695 0.676039 0.699539 0.713497 0.748200 0.755515 0.781203 0.847049 0.857372 0.880217 0.901032 0.919667 0.939770 0.964041 0.983662 0.997039 1.024991 1.045078 1.054090 1.060102 1.080845 1.127757 1.159251 1.166686 1.200295 1.241924 1.338407 1.394655 1.462305 1.639323 1.714918 22.293424 22.486929 22.535190 22.572220 22.612307 22.648318 22.670297 22.694187 22.776491 41.486975 41.517615</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.117023 29.119139 15.957532 15.960172 15.955785 15.954883 15.955142 15.955172 15.957206 15.954764 15.957455 2.581955 2.544450 1.518939 1.476861 1.601794 1.689535 1.670701 1.493020 1.517234 1.468058 1.449579 1.305403 1.397259 1.252385 1.309009 1.394718 1.224565 1.209306 1.361758 1.347213 1.506444 1.604117 1.487443 1.564328 1.446495 1.495279 1.935827 1.133279 2.186179 1.697819 1.365027 1.649463 1.467305 1.435739 1.319663 1.227509 1.597694 1.330644 1.172753 1.242524 1.342326 1.598775 1.315272 1.371612 1.500322 1.271030 1.515287 1.398485 1.429956 1.446336 1.272824 1.347987 1.484577 1.279546 1.141334 1.152225 1.308162 1.413041 1.605433 1.317963 1.840765 1.594559 1.815719 1.618518 1.633490 2.078950 2.255527 1.991547 1.668447 2.088601 2.274812 1.578698 2.161064 2.086306 2.078934 1.871358 2.133039 2.443276 2.388771 3.192149 2.237804 2.419507 1.791651 2.608930 2.586736 2.360780 2.335893 2.644156 3.170930 3.054625 2.986691 2.819177 2.824420 2.950701 3.009014 2.569859 2.961796 2.779470 2.915645 2.818143 2.634964 2.769033 2.576751 2.727073 2.494215 2.754850 2.701374 2.704855 2.783770 2.984357 4.694374 5.072839 57.408529 57.411814 57.404800 57.408244 57.399836 57.388649 57.381451 57.396263 57.382783 105.851454 105.845688</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.974304404944D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT858.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T20:52:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.417090 -0.412724 -0.573638 -0.416906 0.543445 -0.336276 -0.406828 -0.403429 -0.428784 -0.361670 0.307098 0.206634 0.211988 0.239322 0.205693 0.219011 0.187939 0.240581 0.241526 0.218157 0.249980 0.333237 0.352736</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.91136 -9.90927 -9.90761 -9.90482 -9.90457 -9.89858 -0.96977 -0.92056 -0.77982 -0.72225 -0.68041 -0.67174 -0.60873 -0.56472 -0.54948 -0.52676 -0.49395 -0.45267 -0.42961 -0.42655 -0.40443 -0.38723 -0.37965 -0.37802 -0.35791 -0.35417 -0.32802 -0.32426 -0.31469 -0.29864 -0.29252 -0.28439 -0.26815 -0.22940 -0.21618 -0.19254</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.04147 -0.02637 0.03100 0.04091 0.08159 0.08586 0.09390 0.11418 0.11592 0.12963 0.13976 0.14484 0.15437 0.16075 0.16786 0.18408 0.18951 0.19951 0.20530 0.21217 0.23043 0.24355 0.25550 0.27535 0.29068 0.30094 0.30541 0.30985 0.31780 0.33048 0.34117 0.34251 0.36668 0.36992 0.37298 0.38429 0.39239 0.40644 0.41361 0.42978 0.43561 0.43859 0.45766 0.47385 0.50242 0.51341 0.53115 0.57601 0.60547 0.63160 0.64717 0.66869 0.67604 0.69954 0.71350 0.74820 0.75551 0.78120 0.84705 0.85737 0.88022 0.90103 0.91967 0.93977 0.96404 0.98366 0.99704 1.02499 1.04508 1.05409 1.06010 1.08085 1.12776 1.15925 1.16669 1.20029 1.24192 1.33841 1.39466 1.46230 1.63932 1.71492 22.29342 22.48693 22.53519 22.57222 22.61231 22.64832 22.67030 22.69419 22.77649 41.48697 41.51761</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.79285 -18.75524 -9.96825 -9.94123 -9.91182 -9.91136 -9.90927 -9.90761 -9.90482 -9.90457 -9.89858 -0.96977 -0.92056 -0.77982 -0.72225 -0.68041 -0.67174 -0.60873 -0.56472 -0.54948 -0.52676 -0.49395 -0.45267 -0.42961 -0.42655 -0.40443 -0.38723 -0.37965 -0.37802 -0.35791 -0.35417 -0.32802 -0.32426 -0.31469 -0.29864 -0.29252 -0.28439 -0.26815 -0.22940 -0.21618 -0.19254 -0.04147 -0.02637 0.03100 0.04091 0.08159 0.08586 0.09390 0.11418 0.11592 0.12963 0.13976 0.14484 0.15437 0.16075 0.16786 0.18408 0.18951 0.19951 0.20530 0.21217 0.23043 0.24355 0.25550 0.27535 0.29068 0.30094 0.30541 0.30985 0.31780 0.33048 0.34117 0.34251 0.36668 0.36992 0.37298 0.38429 0.39239 0.40644 0.41361 0.42978 0.43561 0.43859 0.45766 0.47385 0.50242 0.51341 0.53115 0.57601 0.60547 0.63160 0.64717 0.66869 0.67604 0.69954 0.71350 0.74820 0.75551 0.78120 0.84705 0.85737 0.88022 0.90103 0.91967 0.93977 0.96404 0.98366 0.99704 1.02499 1.04508 1.05409 1.06010 1.08085 1.12776 1.15925 1.16669 1.20029 1.24192 1.33841 1.39466 1.46230 1.63932 1.71492 22.29342 22.48693 22.53519 22.57222 22.61231 22.64832 22.67030 22.69419 22.77649 41.48697 41.51761</array>
                        <matrix cols="134"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="134">0.00000 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.12687 0.00348 0.01918 0.00162 -0.02312 0.02330 -0.00512 -0.00735 -0.00209 0.00060 0.01586 -0.00910 -0.01369 0.00165 0.00154 -0.01374 -0.00652 0.01608 0.00709 0.00708 0.00846 -0.01688 -0.00225 0.01040 -0.01369 -0.03735 -0.00049 -0.00056 -0.00060 0.00009 0.00327 0.00508 0.05279 0.00467 0.01232 0.00452 0.01574 0.00116 0.00434 0.00781 -0.00033 -0.00099 -0.00439 0.00511 -0.00017 -0.01287 0.01719 -0.00068 0.00574 0.00054 0.00392 0.01889 -0.00159 -0.00518 0.00688 0.00597 -0.00829 -0.00636 0.00119 -0.00452 -0.00424 -0.00899 -0.00291 0.00355 -0.00333 0.00101 0.00309 0.00106 -0.00013 0.00117 -0.00359 0.00803 -0.00402 -0.00403 -0.00413 -0.00729 0.00115 0.01058 0.00911 0.00005 -0.00310 0.00050 -0.00004 -0.00040 0.00342 0.00249 0.00457 0.02293 -0.01520 0.01323 -0.00040 0.00276 0.00201 0.00597 -0.04165 0.02686 -0.00794 0.00041 -0.00828 0.00134 -0.01465 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                                rows="134">1.13238 0.85947 0.94900 0.90494 1.21003 1.17016 1.04993 0.47678 0.38643 0.29732 1.13231 0.85944 0.94862 0.89913 1.04184 1.12026 1.29103 0.30216 0.33021 0.51089 1.17426 0.81419 0.71998 0.69776 0.86112 0.93310 0.88006 0.08100 0.25017 0.14667 1.17433 0.81422 0.72929 0.60558 0.85396 0.92562 0.87374 0.05028 0.21861 0.15368 1.17439 0.81402 0.75359 0.39450 0.88897 0.90821 0.78613 -0.13052 -0.27463 0.17046 1.17443 0.81425 0.74330 0.60380 0.82464 0.96294 0.78698 0.08029 0.24203 0.08077 1.17440 0.81405 0.75223 0.54752 0.90083 0.93161 0.77616 0.10193 0.14766 0.23717 1.17440 0.81405 0.75211 0.54956 0.90427 0.92934 0.77438 0.10147 0.14573 0.24357 1.17433 0.81415 0.74452 0.53052 0.90910 0.90748 0.81664 0.12587 0.09591 0.26620 1.17435 0.81413 0.74976 0.53580 0.91119 0.91973 0.79708 0.08638 0.12312 0.23399 1.17448 0.81406 0.77569 0.32242 0.75748 0.96284 0.80331 0.00576 -0.07545 0.18139 0.51297 0.28336 0.51276 0.28048 0.51178 0.25726 0.51270 0.28578 0.51669 0.26802 0.51497 0.30290 0.51604 0.25161 0.51629 0.25143 0.51346 0.26943 0.51147 0.23983 0.49101 0.17880 0.48527 0.16251</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.436443 -0.435885 -0.558321 -0.399303 0.514891 -0.313446 -0.383549 -0.388900 -0.384720 -0.345521 0.278016 0.203677 0.206761 0.230956 0.201518 0.215283 0.182134 0.232350 0.232283 0.217109 0.248703 0.330193 0.352215</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">4.58240399e-01 1.16334218e-01 -1.44263062e-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">1.1647 0.2957 -0.3667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2564</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.0532 -57.9312 -67.6980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.2320 4.5353 -0.9427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1590 9.9629 0.1961 14.2320 4.5353 -0.9427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.7859 -0.4599 7.1253 13.6754 7.1997 -6.1191 -5.4533 -2.9622 1.5867 19.8674</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3577.6558 -313.0733 -217.1096 303.8498 105.6284 -4.1061 -1.3463 -25.5316 -7.1728 -488.4197 -522.8612 -94.9903 -24.2881 4.4247 22.1682</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">-499.9430024</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.634E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.816E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5529941,7.4071839,0.1458102,10.5811271,3.3718651,-0.7008464</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4582404 0.1163342 -0.1442631</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="-4.78212368"
                        y3="0.02570793"
                        z3="0.99696451">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000032861 0.000022160 -0.000028741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004966 -0.000017410 -0.000005380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030847 0.000010071 0.000008858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037727 0.000005695 0.000013106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019495 -0.000051602 -0.000015776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000043115 -0.000000756 0.000045222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000052383 0.000002806 0.000029289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000999 0.000036088 -0.000012262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046231 0.000021869 -0.000019141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005211 -0.000015029 -0.000000629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006609 0.000003223 -0.000007550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001770 -0.000011184 0.000010092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003618 -0.000000885 -0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005437 0.000006850 0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001317 -0.000000554 -0.000002318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001243 0.000004113 -0.000003284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004455 -0.000011672 -0.000000551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006071 0.000002848 -0.000007356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002618 -0.000009370 -0.000000938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011978 -0.000003197 -0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000266 0.000002956 -0.000003375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000164 -0.000013130 0.000010643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009116 0.000016109 -0.000006158</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.09634517"
                        y3="-0.04564091"
                        z3="0.69587925"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.43306799"
                        y3="-0.00911385"
                        z3="-0.97210441"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.38672357"
                        y3="0.00063026"
                        z3="0.25637946"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.03450353"
                        y3="0.00340629"
                        z3="-0.57027685"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.86901922"
                        y3="-0.02578059"
                        z3="-0.15690696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71797135"
                        y3="1.22281515"
                        z3="-0.33677884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75016332"
                        y3="-1.20737877"
                        z3="-0.37217974"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06600192"
                        y3="1.24204944"
                        z3="0.08449997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.09525973"
                        y3="-1.2099177"
                        z3="0.04836776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75284161"
                        y3="0.01981524"
                        z3="0.27895581"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.65048029"
                        y3="-0.90567706"
                        z3="-1.5861989"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.66375571"
                        y3="0.8716459"
                        z3="-1.60350362"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.19781322"
                        y3="0.90137671"
                        z3="0.87053783"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.15940166"
                        y3="-0.87651543"
                        z3="0.89758206"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.12556256"
                        y3="0.8725371"
                        z3="-0.74465354"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.07622304"
                        y3="-0.92075969"
                        z3="-0.78493556"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.19276961"
                        y3="2.1738314"
                        z3="-0.48871908"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.24811618"
                        y3="-2.16563102"
                        z3="-0.55503659"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.57601111"
                        y3="2.19950416"
                        z3="0.25527984"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6482239"
                        y3="-2.14217477"
                        z3="0.19717385"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.58631034"
                        y3="-0.74300647"
                        z3="1.59052677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46637385"
                        y3="0.86187668"
                        z3="0.83034697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000082452</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O2)]</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="-4.78212"
                        y3="0.02571"
                        z3="0.99697"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.09635"
                        y3="-0.04564"
                        z3="0.69588"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.43307"
                        y3="-0.00911"
                        z3="-0.9721"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.38672"
                        y3="0.00063"
                        z3="0.25638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0345"
                        y3="0.00341"
                        z3="-0.57028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.86902"
                        y3="-0.02578"
                        z3="-0.15691"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71797"
                        y3="1.22282"
                        z3="-0.33678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75016"
                        y3="-1.20738"
                        z3="-0.37218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0660"
                        y3="1.24205"
                        z3="0.0845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.09526"
                        y3="-1.20992"
                        z3="0.04837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75284"
                        y3="0.01982"
                        z3="0.27896"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.65048"
                        y3="-0.90568"
                        z3="-1.5862"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.66376"
                        y3="0.87165"
                        z3="-1.6035"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.19781"
                        y3="0.90138"
                        z3="0.87054"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1594"
                        y3="-0.87652"
                        z3="0.89758"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.12556"
                        y3="0.87254"
                        z3="-0.74465"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.07622"
                        y3="-0.92076"
                        z3="-0.78494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.19277"
                        y3="2.17383"
                        z3="-0.48872"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.24812"
                        y3="-2.16563"
                        z3="-0.55504"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.57601"
                        y3="2.1995"
                        z3="0.25528"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.64822"
                        y3="-2.14217"
                        z3="0.19717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.58631"
                        y3="-0.74301"
                        z3="1.59053"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46637"
                        y3="0.86188"
                        z3="0.83035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/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-17907.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=000082452-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000082452</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000055 0.000022 0.050662 0.016826</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">-1.131704e-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">563.4094719465</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-4.782124"
                                 y3="0.025708"
                                 z3="0.996965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.096345"
                                 y3="-0.045641"
                                 z3="0.695879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.433068"
                                 y3="-0.009114"
                                 z3="-0.972104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.386724"
                                 y3="0.00063"
                                 z3="0.256379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.034504"
                                 y3="0.003406"
                                 z3="-0.570277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.869019"
                                 y3="-0.025781"
                                 z3="-0.156907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.717971"
                                 y3="1.222815"
                                 z3="-0.336779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.750163"
                                 y3="-1.207379"
                                 z3="-0.37218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.066002"
                                 y3="1.242049"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.09526"
                                 y3="-1.209918"
                                 z3="0.048368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.752842"
                                 y3="0.019815"
                                 z3="0.278956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.65048"
                                 y3="-0.905677"
                                 z3="-1.586199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.663756"
                                 y3="0.871646"
                                 z3="-1.603504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.197813"
                                 y3="0.901377"
                                 z3="0.870538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.159402"
                                 y3="-0.876515"
                                 z3="0.897582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.125563"
                                 y3="0.872537"
                                 z3="-0.744654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.076223"
                                 y3="-0.92076"
                                 z3="-0.784936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.19277"
                                 y3="2.173831"
                                 z3="-0.488719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.248116"
                                 y3="-2.165631"
                                 z3="-0.555037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.576011"
                                 y3="2.199504"
                                 z3="0.25528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.648224"
                                 y3="-2.142175"
                                 z3="0.197174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.58631"
                                 y3="-0.743006"
                                 z3="1.590527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.466374"
                                 y3="0.861877"
                                 z3="0.830347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 8.883859 0.000000 3.885180 5.775631 0.000000 2.507397 6.498114 1.555225 0.000000 5.065239 4.254892 1.521640 2.558459 0.000000 1.472356 8.010909 2.568790 1.539059 3.925458 0.000000 5.784720 3.753502 2.558956 3.388909 1.417253 4.757292 0.000000 5.831060 3.699638 2.561688 3.419712 1.420356 4.772773 2.430665 0.000000 7.014906 2.480771 3.863329 4.625736 2.467783 6.073726 1.412457 2.817745 0.000000 7.051597 2.403987 3.864245 4.647244 2.470140 6.084155 2.821959 1.409309 2.452408 0.000000 7.569101 1.408229 4.368962 5.139651 2.847951 6.636347 2.442752 2.437356 1.415422 1.413445 0.000000 4.165022 6.242879 1.108244 2.181408 2.167418 2.781907 3.420685 2.707019 4.606105 4.098163 4.870789 0.000000 4.147562 6.269557 1.107981 2.177273 2.169213 2.785894 2.720393 3.415481 4.110675 4.603454 4.876024 1.777457 0.000000 2.731564 6.367399 2.192979 1.106446 2.804557 2.169837 3.172181 3.831679 4.349027 4.854277 5.063211 3.098479 2.531202 0.000000 2.775348 6.313906 2.185331 1.110045 2.782462 2.181395 3.769630 3.191760 4.796192 4.351376 5.031525 2.535551 3.091466 1.778513 0.000000 2.044854 8.397497 2.842283 2.187659 4.253464 1.103738 4.873282 5.313896 6.257756 6.607885 7.006238 3.161689 2.607320 2.515134 3.101921 0.000000 2.137585 8.351617 2.802213 2.188082 4.218796 1.112808 5.270679 4.852476 6.569672 6.234197 6.975147 2.554697 3.114927 3.096644 2.550888 1.794428 0.000000 5.618831 4.644053 2.764464 3.454238 2.177715 4.631039 1.096975 3.428826 2.169285 3.918889 3.432649 3.753052 2.526880 3.030116 4.093795 4.517396 5.280960 0.000000 5.702104 4.568152 2.766024 3.506204 2.179583 4.657066 3.427822 1.097148 3.914844 2.165508 3.427152 2.501089 3.738929 4.173892 3.093229 5.328742 4.505826 4.340322 0.000000 7.708284 2.747038 4.738901 5.428056 3.458851 6.830827 2.181002 3.915901 1.098178 3.449361 2.186978 5.558455 4.816006 4.985286 5.683184 6.904477 7.420938 2.496804 5.012994 0.000000 7.781353 2.596385 4.751221 5.472277 3.467568 6.861410 3.915883 2.191037 3.435790 1.094082 2.166064 4.815413 5.560461 5.762005 5.020531 7.473936 6.904678 5.012745 2.515331 4.342668 0.000000 0.990747 8.756438 4.128996 2.677895 5.155398 2.020506 5.976149 5.704893 7.103648 6.873110 7.494349 4.328643 4.620634 2.987858 2.527426 2.876689 2.436105 5.972504 5.477133 7.857486 7.499173 0.000000 9.287715 0.989238 6.229837 6.930811 4.726541 8.440461 3.942459 4.420194 2.542165 3.244381 1.987283 6.810275 6.595621 6.664425 6.850360 8.735109 8.874846 4.660992 5.373899 2.386089 3.568040 9.225216 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O2</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="-4.639957"
                                 y3="-0.085179"
                                 z3="-0.981598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.236727"
                                 y3="0.0777"
                                 z3="-0.663924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.295688"
                                 y3="0.015763"
                                 z3="0.99332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.24653"
                                 y3="-0.02418"
                                 z3="-0.236733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.172807"
                                 y3="0.010687"
                                 z3="0.594716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.729907"
                                 y3="-0.005164"
                                 z3="0.173062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.868573"
                                 y3="-1.205811"
                                 z3="0.383415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.87712"
                                 y3="1.224832"
                                 z3="0.377445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.217641"
                                 y3="-1.219094"
                                 z3="-0.034764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.223041"
                                 y3="1.233302"
                                 z3="-0.04038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.893017"
                                 y3="0.006279"
                                 z3="-0.248648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.52312"
                                 y3="0.920494"
                                 z3="1.591603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.519198"
                                 y3="-0.856322"
                                 z3="1.639178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.047557"
                                 y3="-0.933373"
                                 z3="-0.835066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.02633"
                                 y3="0.844091"
                                 z3="-0.892338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.979006"
                                 y3="-0.895798"
                                 z3="0.775521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.947146"
                                 y3="0.89832"
                                 z3="0.785324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.35229"
                                 y3="-2.159169"
                                 z3="0.55049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.365407"
                                 y3="2.181127"
                                 z3="0.542929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.737281"
                                 y3="-2.174309"
                                 z3="-0.188171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.767261"
                                 y3="2.168228"
                                 z3="-0.203946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.450316"
                                 y3="0.675186"
                                 z3="-1.587784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.615831"
                                 y3="-0.828332"
                                 z3="-0.782157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3181450 0.3968861 0.3844883</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= 4095 NPrTT= 20770 LenC2= 3795 LenP2D= 13254.</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= 134 RedAO= T EigKep= 7.61D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 130 130 130 130 130 MxSgAt= 23 MxSgA2= 23.</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">-499.726698920981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.786327482137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059628561156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.929014193726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142686711588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.938173470356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009159276631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.942472008355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004298537999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943108065758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000636057403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943127504669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019438910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943129923851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002419183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002802967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127120885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002937883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943002959787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943003045864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943003048591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943003048723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.943003048747</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">-499.943003048754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-499.943003049</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.974304192517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.293052281625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.322693873776e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=42215219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74564 IEndB=       74564 NGot=  4160749568 MDV=  4119764470</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4119764470 LenY=  4119746073</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 4160749200 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=42147485.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.32D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.11D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.57D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 8.32D-05 9.63D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 9.11D-09 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 9.56D-13 1.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.77D-16 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 319 with 72 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 102.77 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">141.485 -1.797 100.404 -13.065 -0.897 66.425</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">233.271 1.228 204.260 -35.504 -2.304 106.573</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">PT497.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T20:53:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.79285 -18.75524 -9.96825 -9.94123 -9.91182 -9.91136 -9.90927 -9.90761 -9.90482 -9.90457 -9.89858 -0.96977 -0.92056 -0.77983 -0.72225 -0.68041 -0.67174 -0.60873 -0.56472 -0.54948 -0.52676 -0.49395 -0.45267 -0.42961 -0.42655 -0.40443 -0.38723 -0.37965 -0.37802 -0.35791 -0.35417 -0.32802 -0.32426 -0.31470 -0.29864 -0.29252 -0.28439 -0.26815 -0.22940 -0.21618 -0.19254</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.04147 -0.02637 0.03100 0.04091 0.08158 0.08586 0.09390 0.11418 0.11592 0.12963 0.13976 0.14484 0.15437 0.16075 0.16786 0.18408 0.18951 0.19951 0.20530 0.21217 0.23043 0.24354 0.25550 0.27534 0.29067 0.30093 0.30541 0.30985 0.31780 0.33048 0.34117 0.34251 0.36668 0.36992 0.37297 0.38429 0.39239 0.40644 0.41361 0.42978 0.43561 0.43859 0.45766 0.47385 0.50242 0.51341 0.53115 0.57601 0.60546 0.63160 0.64718 0.66869 0.67604 0.69954 0.71349 0.74820 0.75551 0.78120 0.84705 0.85737 0.88022 0.90103 0.91966 0.93977 0.96404 0.98366 0.99704 1.02499 1.04509 1.05408 1.06010 1.08084 1.12776 1.15924 1.16668 1.20029 1.24192 1.33841 1.39465 1.46230 1.63933 1.71492 22.29342 22.48693 22.53519 22.57222 22.61231 22.64832 22.67030 22.69419 22.77649 41.48697 41.51761</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.436440 -0.435882 -0.558337 -0.399302 0.514877 -0.313441 -0.383501 -0.388942 -0.384732 -0.345514 0.278013 0.203681 0.206766 0.230961 0.201515 0.215283 0.182131 0.232351 0.232286 0.217119 0.248700 0.330193 0.352216</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.106248 -0.083667 -0.147890 0.033174 0.514877 0.083972 -0.151150 -0.156655 -0.167613 -0.096814 0.278013</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">4.59047527e-01 -1.09374109e-01 1.47149929e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41484895e+02 -1.79710018e+00 1.00404066e+02 -1.30646305e+01 -8.96952222e-01 6.64247778e+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">-9.7659 -5.6912 -0.0008 -0.0007 -0.0006 15.2978 29.8610 57.3562 70.7248</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">28.3469 57.3419 70.7180 116.6819 162.3163 239.5887 297.2588 313.3460 334.8342 348.4474 402.6247 410.4885 439.9673 491.0606 541.7347 636.5172 718.4785 753.9597 764.5326 806.6922 823.8225 836.5125 856.4319 929.9860 957.7693 961.8571 1003.2258 1022.3945 1043.6900 1056.6330 1100.0225 1127.3447 1145.0642 1178.9836 1217.2902 1243.6109 1247.0891 1262.8739 1284.7688 1318.2254 1321.9560 1349.2691 1380.5155 1391.2873 1425.9099 1466.1923 1474.3831 1487.6322 1504.2426 1597.9732 1627.7357 2943.0859 2971.3794 2980.0708 3023.4349 3046.9437 3072.4571 3108.2687 3122.1701 3134.5931 3168.5665 3559.2548 3583.8517</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.6041 6.2984 1.8369 2.7045 5.1960 4.4321 2.4031 1.4286 3.1020 1.1358 3.1767 2.9524 4.0059 4.9746 2.6512 6.7417 3.7372 4.4153 1.0978 1.4131 3.1496 1.8716 1.2530 1.3752 1.5520 3.2140 2.8358 3.7227 1.7638 2.6226 1.3616 1.1702 1.3642 1.1105 2.2137 1.3701 2.9085 1.2923 1.0885 1.3239 1.2810 1.3659 1.2504 6.0464 2.7970 1.0773 1.0938 1.0971 2.7835 6.4320 6.4860 1.0694 1.0616 1.0613 1.0981 1.0975 1.0993 1.0874 1.0898 1.0963 1.0951 1.0661 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0017 0.0122 0.0054 0.0217 0.0807 0.1499 0.1251 0.0826 0.2049 0.0812 0.3034 0.2931 0.4569 0.7068 0.4584 1.6093 1.1366 1.4788 0.3781 0.5418 1.2594 0.7716 0.5415 0.7008 0.8388 1.7519 1.6816 2.2927 1.1320 1.7251 0.9708 0.8762 1.0539 0.9095 1.9327 1.2484 2.6651 1.2143 1.0586 1.3554 1.3190 1.4651 1.4041 6.8957 3.3506 1.3645 1.4010 1.4304 3.7109 9.6768 10.1250 5.4575 5.5223 5.5531 5.9141 6.0031 6.1143 6.1898 6.2592 6.3463 6.4781 7.9575 8.0670</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">2.4751 0.1125 6.1767 3.2083 1.8933 1.6855 7.5981 115.1069 56.9695 149.0173 8.2276 1.2909 10.7055 14.4702 25.9595 0.5800 1.2662 9.9692 4.6981 31.2869 11.4000 46.4510 4.7057 1.2081 15.0678 73.8741 3.4992 4.2666 1.1203 38.4988 15.5464 71.1304 189.5215 3.2029 2.2503 29.9344 20.4229 1.2826 0.8612 2.8476 14.8973 5.2312 27.0657 12.3421 13.5089 0.6084 0.5519 11.6614 101.6190 8.1558 24.9170 67.3686 3.6791 69.5099 6.2713 19.4175 57.9364 18.5286 20.4390 15.5933 6.6661 7.9575 36.4607</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.00 0.21 -0.02 -0.01 0.09 -0.02 0.00 -0.16 0.01 0.00 0.02 0.00 0.00 -0.10 0.01 0.00 -0.01 0.00 0.10 -0.07 0.15 -0.10 -0.07 -0.13 0.10 0.00 0.14 -0.10 0.00 -0.14 0.00 0.03 0.00 -0.01 -0.25 0.14 0.00 -0.26 -0.12 -0.01 0.09 -0.12 0.02 0.10 0.12 -0.03 -0.10 -0.15 0.03 -0.11 0.15 0.18 -0.09 0.25 -0.17 -0.09 -0.23 0.18 0.02 0.24 -0.18 0.02 -0.25 0.03 0.30 0.11 0.06 0.11 0.09 -0.23 0.02 0.23 0.16 0.01 0.29 0.00 -0.01 -0.19 -0.10 -0.01 -0.11 0.00 -0.01 -0.21 -0.05 0.00 0.09 0.02 -0.01 -0.15 0.01 -0.01 -0.17 0.07 0.00 -0.01 0.06 0.00 -0.02 0.09 0.00 0.08 0.04 -0.02 -0.17 0.04 -0.01 -0.17 -0.17 -0.01 -0.12 -0.17 -0.01 -0.13 0.03 0.00 0.12 0.05 0.00 0.13 0.02 -0.01 -0.19 -0.01 -0.01 -0.22 0.09 0.00 0.05 0.07 0.00 0.03 -0.32 0.03 0.21 0.18 0.01 0.35 0.01 -0.02 -0.01 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.16 -0.01 0.00 0.04 0.00 0.00 -0.19 0.01 -0.02 0.03 0.01 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 0.07 -0.01 0.01 -0.07 0.15 0.32 -0.20 -0.15 0.33 0.17 0.15 -0.39 -0.24 -0.15 -0.39 0.26 -0.04 0.04 0.02 0.04 0.04 -0.03 -0.04 -0.02 0.03 0.04 -0.02 -0.03 -0.13 0.19 0.20 -0.02 -0.06 0.01 0.00 0.18 -0.02 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.25 0.01 0.00 0.06 0.00 0.00 -0.17 0.01 -0.03 0.05 -0.01 0.02 0.05 0.00 -0.03 0.02 -0.01 0.03 0.02 0.00 0.00 0.01 0.00 -0.04 0.20 -0.21 0.05 0.21 0.21 0.03 -0.36 0.19 -0.02 -0.38 -0.17 -0.12 -0.26 -0.17 0.11 -0.26 0.18 -0.05 0.06 -0.01 0.04 0.06 0.00 -0.05 0.01 -0.01 0.04 0.01 0.00 0.12 0.27 0.13 -0.02 -0.04 0.00 0.19 0.00 -0.10 0.05 0.00 0.25 0.04 0.00 0.18 0.00 0.01 0.23 -0.02 0.00 -0.03 -0.03 0.00 0.08 -0.06 0.00 -0.15 -0.07 0.00 -0.15 -0.07 0.00 -0.17 -0.07 0.00 -0.18 -0.04 0.00 -0.06 0.10 -0.01 0.22 0.11 -0.01 0.19 0.02 0.03 0.21 0.01 0.02 0.24 -0.13 0.00 0.04 -0.14 0.00 0.04 -0.07 0.00 -0.16 -0.07 0.00 -0.16 -0.08 0.00 -0.20 -0.08 0.00 -0.19 0.36 -0.04 -0.09 0.08 0.00 0.34 0.06 0.00 0.16 -0.09 0.00 0.11 0.01 0.00 -0.04 0.23 -0.01 -0.18 -0.01 0.00 0.07 0.29 0.01 -0.05 -0.08 -0.01 0.01 -0.08 0.02 0.01 -0.11 -0.01 -0.06 -0.11 0.01 -0.06 -0.13 0.00 -0.02 -0.08 0.00 -0.09 -0.09 0.00 -0.08 0.26 -0.03 -0.14 0.27 -0.02 -0.16 0.40 0.01 0.01 0.42 0.01 0.00 -0.11 0.00 0.00 -0.11 0.00 0.01 -0.11 0.00 -0.11 -0.10 0.00 -0.10 -0.15 0.06 0.16 -0.08 0.00 0.16 0.01 -0.02 -0.02 0.00 0.16 0.00 0.00 0.20 0.01 0.00 0.04 0.01 0.00 -0.10 0.01 -0.01 0.00 -0.01 0.01 -0.11 0.00 0.00 -0.11 0.01 0.03 -0.07 -0.01 -0.03 -0.07 0.00 0.00 -0.04 -0.01 0.18 0.42 -0.26 -0.17 0.43 0.26 0.04 -0.01 0.11 -0.02 -0.02 -0.09 0.02 -0.02 -0.03 -0.05 -0.02 0.01 0.03 -0.12 -0.02 -0.03 -0.12 0.02 0.05 -0.06 -0.02 -0.05 -0.07 -0.01 -0.29 0.22 0.19 0.16 0.23 -0.01 0.04 0.04 0.05 -0.04 0.04 -0.03 0.01 0.04 -0.05 -0.01 0.03 -0.01 -0.02 -0.02 -0.07 0.03 -0.04 0.05 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 0.00 -0.02 0.04 -0.01 -0.01 0.05 -0.01 -0.01 0.05 0.05 0.08 -0.08 -0.02 0.08 -0.01 0.02 0.06 -0.05 -0.08 0.07 0.01 0.05 -0.08 0.00 0.03 -0.07 0.09 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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
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                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
