<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.07524"
                        y3="0.74693"
                        z3="-0.29858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58038"
                        y3="-2.39557"
                        z3="0.35437"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.68158"
                        y3="2.34647"
                        z3="0.37318"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.40805"
                        y3="-0.00285"
                        z3="-0.10895"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.00507"
                        y3="-0.02924"
                        z3="0.60094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.15055"
                        y3="1.27169"
                        z3="0.31428"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.20893"
                        y3="-0.01995"
                        z3="-1.63146"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20707"
                        y3="-1.23503"
                        z3="0.33678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.84102"
                        y3="-1.23298"
                        z3="0.21891"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85415"
                        y3="1.16766"
                        z3="0.25083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.14676"
                        y3="-0.69752"
                        z3="-0.36996"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.18962"
                        y3="-0.03953"
                        z3="1.70624"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5974"
                        y3="2.18464"
                        z3="0.04804"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.13004"
                        y3="1.33926"
                        z3="-0.1721"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.32354"
                        y3="1.31101"
                        z3="1.39476"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.72268"
                        y3="-0.93799"
                        z3="-1.97653"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.61347"
                        y3="0.83136"
                        z3="-1.98118"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.1727"
                        y3="0.03905"
                        z3="-2.15312"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.17295"
                        y3="-1.28708"
                        z3="-0.1780"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.67739"
                        y3="-2.1747"
                        z3="0.12306"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.41506"
                        y3="-1.22574"
                        z3="1.41179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.04163"
                        y3="-0.99625"
                        z3="0.20399"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.28165"
                        y3="-0.95625"
                        z3="-1.43498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C8H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/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-3897.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=000228437.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228437</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 16 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 15.9949146 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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 11 9 10 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4035 1.448 1.1991 1.1976 1.5726 1.5346 1.5356 1.5347 1.5201 1.5144 1.1207 1.1002 1.0957 1.0949 1.0947 1.0962 1.0975 1.0957 1.0996 1.095 1.5292 1.1043 1.1043</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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 13 13 14 4 4 4 16 16 17 4 4 4 19 19 20 2 2 5 1 1 3 1 1 1 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">11 6 7 8 7 8 8 9 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 11 11 3 5 5 9 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.1804 108.7298 109.3718 108.6574 110.2089 109.5618 110.2751 113.3535 112.8649 107.365 104.5939 109.4059 109.1907 112.2845 111.182 112.2361 106.9094 106.765 107.1332 112.3017 112.2169 110.9047 108.0257 106.5781 106.4774 111.1386 112.2622 112.1611 107.0197 107.1091 106.8313 128.1973 124.6521 107.1425 117.4128 110.3154 132.2647 106.747 106.515 106.6968 113.3955 113.1821 109.8102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 11 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 12 12 4 4 9 9 12 12 2 2 2 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 5 9 22 23 9 10 12 9 10 12 9 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 11 2 11 2 11 1 3 1 3 1 3 1 22 23 1 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.3193 0.1743 -1.0227 -122.4707 120.2723 -178.179 -59.498 60.8764 -57.7902 60.8907 -178.7348 62.6354 -178.6837 -58.3093 59.3174 179.048 -60.9686 -60.5524 59.1782 179.1616 177.9355 -62.3339 57.6494 63.1705 -58.7546 -177.7 -177.3488 60.7261 -58.2193 -56.2618 -178.1869 62.8677 -176.8274 -57.0013 63.3012 64.5097 -175.6642 -55.3617 -56.9625 62.8636 -176.834 -58.9831 122.027 177.6662 -1.3237 60.8037 -118.1863 -122.9191 58.1066 0.7465 -178.2278 117.7574 -61.217 -177.5777 -60.6005 65.3418 1.4574 118.4346 -115.6231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</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= 3972 LenP2D= 14297.</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= 2.45D-03 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 10 out of a maximum of 135</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">0.00245 0.00294 0.00303 0.00324 0.00497 0.00895 0.01872 0.03057 0.04157 0.04743 0.04761 0.05051 0.05297 0.05334 0.05345 0.05620 0.05633 0.05652 0.05768 0.06322 0.06472 0.07419 0.11189 0.11708 0.14319 0.14643 0.15333 0.15893 0.15963 0.15995 0.16000 0.16001 0.16002 0.16033 0.16115 0.19483 0.20951 0.23284 0.24870 0.25059 0.26702 0.27956 0.28822 0.29027 0.29699 0.30230 0.31403 0.31895 0.33205 0.33221 0.33855 0.33990 0.34013 0.34116 0.34164 0.34210 0.34270 0.34282 0.35146 0.38682 0.43088 0.83980 1.04798</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.20871312D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00110292 0.00000070</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000113 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">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 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.69445 2.79505 2.36471 2.34017 3.02180 2.93154 2.93106 2.93087 2.88705 2.90090 2.09070 2.08254 2.08967 2.08969 2.09125 2.08966 2.08784 2.08935 2.08355 2.08969 2.90145 2.08515 2.08854 1.93087 1.90102 1.92403 1.89461 1.91913 1.90276 1.92188 1.98333 1.97294 1.85434 1.81205 1.92928 1.91273 1.96073 1.90291 1.94007 1.89389 1.88128 1.88285 1.95166 1.95246 1.91250 1.89680 1.87162 1.87550 1.90494 1.96217 1.93994 1.89173 1.88242 1.88038 2.23475 2.16104 1.88730 2.09877 1.92348 2.26092 1.85071 1.90329 1.90314 1.95113 1.94328 1.91064 3.07095 -0.07683 -0.04588 -2.14943 2.04828 -3.12183 -1.06226 1.03615 -1.01474 1.04483 -3.13995 1.09168 -3.13193 -1.03353 1.08518 -3.09799 -1.02458 -1.02491 1.07510 -3.13467 -3.13345 -1.03343 1.03998 1.10029 -1.03197 -3.11010 -3.08669 1.06423 -1.01390 -0.98970 -3.12197 1.08309 3.12624 -1.05736 1.05216 1.05766 -3.12593 -1.01642 -1.04920 1.05040 -3.12328 -1.19463 1.96129 2.93820 -0.18907 0.88835 -2.23891 -1.99189 1.14278 0.16527 -2.98325 2.22659 -0.92193 -2.97754 -0.90532 1.23786 0.15047 2.22269 -1.91732</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00013 -0.00013 0.00002 0.00018 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00021 -0.00001 -0.00004 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00002 -0.00006 0.00002 0.00001 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00002 0.00008 0.00006 0.00006 0.00023 -0.00002 -0.00001 -0.00003 -0.00011 -0.00007 -0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00003 0.00006 -0.00009 0.00002 0.00001 0.00002 -0.00021 -0.00007 -0.00006 -0.00011 0.00026 0.00022 0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00007 -0.00006 0.00003 0.00000 -0.00003 -0.00007 -0.00001 -0.00001 0.00005 -0.00004 0.00008 0.00017 -0.00061 -0.00037 -0.00039 -0.00047 -0.00020 -0.00055 -0.00035 -0.00015 -0.00050 -0.00030 -0.00015 -0.00050 -0.00030 0.00037 0.00036 0.00034 0.00030 0.00029 0.00027 0.00025 0.00025 0.00023 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00003 0.00004 0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00091 -0.00180 -0.00062 -0.00152 -0.00094 -0.00184 0.00170 0.00083 0.00132 0.00045 0.00167 0.00080 0.00037 0.00034 0.00045 0.00121 0.00118 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00033 -0.00032 -0.00004 0.00016 0.00020 0.00000 -0.00004 -0.00004 0.00007 -0.00069 -0.00004 -0.00007 0.00003 -0.00009 -0.00007 -0.00004 -0.00003 0.00000 -0.00006 -0.00005 0.00005 0.00001 0.00000 0.00006 -0.00037 -0.00010 -0.00041 0.00013 0.00041 0.00033 -0.00019 -0.00009 -0.00019 0.00035 0.00016 -0.00001 0.00000 -0.00010 0.00010 0.00008 -0.00003 -0.00005 0.00000 -0.00014 0.00009 0.00007 -0.00003 0.00000 -0.00004 0.00001 -0.00008 0.00010 -0.00011 0.00012 0.00010 0.00014 -0.00023 0.00009 -0.00015 0.00006 0.00008 0.00036 0.00030 -0.00031 -0.00041 0.00003 0.00017 0.00015 0.00017 0.00031 -0.00011 -0.00042 -0.00017 -0.00036 -0.00055 -0.00030 -0.00049 -0.00046 -0.00021 -0.00041 0.00057 0.00061 0.00054 0.00084 0.00088 0.00081 0.00010 0.00014 0.00007 0.00165 0.00165 0.00167 0.00121 0.00121 0.00124 0.00201 0.00201 0.00203 0.00094 0.00104 0.00115 0.00139 0.00149 0.00160 0.00077 0.00087 0.00098 0.00104 0.00050 0.00103 0.00049 0.00078 0.00024 -0.00033 -0.00036 -0.00039 -0.00042 -0.00003 -0.00006 -0.00098 -0.00067 -0.00116 -0.00046 -0.00015 -0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00035 -0.00024 0.00002 0.00022 0.00043 -0.00001 -0.00006 -0.00008 -0.00003 -0.00076 -0.00010 -0.00008 0.00005 -0.00008 -0.00005 -0.00003 -0.00001 0.00003 -0.00005 -0.00003 0.00007 -0.00001 0.00001 -0.00004 -0.00040 -0.00003 -0.00050 0.00015 0.00042 0.00034 -0.00041 -0.00017 -0.00025 0.00024 0.00042 0.00021 0.00001 -0.00015 0.00007 0.00010 0.00000 -0.00003 -0.00001 -0.00012 0.00006 0.00007 -0.00001 0.00002 -0.00007 0.00000 -0.00010 0.00012 -0.00009 0.00015 0.00009 0.00021 -0.00028 0.00011 -0.00014 0.00003 0.00000 0.00035 0.00028 -0.00026 -0.00044 0.00011 0.00034 -0.00046 -0.00020 -0.00008 -0.00058 -0.00062 -0.00071 -0.00072 -0.00070 -0.00080 -0.00080 -0.00061 -0.00071 -0.00071 0.00094 0.00097 0.00089 0.00114 0.00117 0.00108 0.00036 0.00039 0.00030 0.00162 0.00162 0.00163 0.00120 0.00120 0.00122 0.00204 0.00204 0.00205 0.00091 0.00100 0.00112 0.00143 0.00152 0.00164 0.00076 0.00086 0.00098 0.00013 -0.00130 0.00041 -0.00103 -0.00017 -0.00160 0.00137 0.00047 0.00093 0.00003 0.00164 0.00074 -0.00061 -0.00033 -0.00070 0.00075 0.00103 0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.69480 2.79481 2.36473 2.34039 3.02223 2.93153 2.93100 2.93079 2.88702 2.90014 2.09060 2.08246 2.08972 2.08961 2.09120 2.08963 2.08783 2.08938 2.08350 2.08966 2.90151 2.08514 2.08855 1.93083 1.90062 1.92399 1.89411 1.91928 1.90318 1.92222 1.98292 1.97277 1.85410 1.81229 1.92969 1.91294 1.96074 1.90277 1.94014 1.89399 1.88128 1.88282 1.95166 1.95233 1.91256 1.89687 1.87161 1.87552 1.90486 1.96217 1.93984 1.89185 1.88233 1.88053 2.23484 2.16125 1.88702 2.09888 1.92333 2.26095 1.85071 1.90363 1.90342 1.95086 1.94283 1.91075 3.07129 -0.07729 -0.04609 -2.14951 2.04770 -3.12245 -1.06297 1.03543 -1.01544 1.04404 -3.14075 1.09107 -3.13264 -1.03424 1.08613 -3.09702 -1.02369 -1.02377 1.07627 -3.13359 -3.13309 -1.03305 1.04028 1.10191 -1.03035 -3.10846 -3.08549 1.06543 -1.01268 -0.98767 -3.11993 1.08515 3.12714 -1.05635 1.05328 1.05909 -3.12441 -1.01478 -1.04843 1.05125 -3.12230 -1.19450 1.95998 2.93861 -0.19009 0.88819 -2.24051 -1.99052 1.14325 0.16620 -2.98322 2.22823 -0.92119 -2.97815 -0.90565 1.23715 0.15122 2.22372 -1.91666</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">0.000207 0.000036 0.005043 0.001103</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">-4.948717e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 11 9 10 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4258 1.4791 1.2513 1.2384 1.5991 1.5513 1.5511 1.551 1.5278 1.5351 1.1064 1.102 1.1058 1.1058 1.1066 1.1058 1.1048 1.1056 1.1026 1.1058 1.5354 1.1034 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 13 13 14 4 4 4 16 16 17 4 4 4 19 19 20 2 2 5 1 1 3 1 1 1 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">11 6 7 8 7 8 8 9 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 11 11 3 5 5 9 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.6309 108.9204 110.2387 108.5531 109.9581 109.02 110.1153 113.6364 113.0409 106.2461 103.8229 110.5394 109.5912 112.3418 109.0289 111.1576 108.5118 107.7893 107.8795 111.822 111.8675 109.5782 108.6787 107.2362 107.4581 109.1448 112.4239 111.1501 108.3883 107.8548 107.7379 128.042 123.8184 108.1343 120.2506 110.2071 129.5412 106.0378 109.0503 109.0419 111.7913 111.3417 109.4719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 11 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 12 12 4 4 9 9 12 12 2 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">3 5 9 22 23 9 10 12 9 10 12 9 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 11 2 11 2 11 1 3 1 3 1 3 1 22 23 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">175.9525 -4.402 -2.629 -123.1532 117.3579 -178.8678 -60.8627 59.367 -58.1406 59.8645 -179.9058 62.5485 -179.4464 -59.2167 62.1764 -177.5018 -58.7041 -58.723 61.5988 -179.6035 -179.5332 -59.2114 59.5863 63.0422 -59.1276 -178.1954 -176.8545 60.9757 -58.092 -56.7058 -178.8756 62.0567 179.1201 -60.5821 60.2842 60.5993 -179.1028 -58.2366 -60.1146 60.1832 -178.9505 -68.4474 112.3736 168.3464 -10.8327 50.8988 -128.2802 -114.1268 65.4762 9.4691 -170.9279 127.5742 -52.8228 -170.6006 -51.871 70.9241 8.6212 127.3508</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.075237"
                                 y3="0.746926"
                                 z3="-0.298582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.580378"
                                 y3="-2.395566"
                                 z3="0.354371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.681583"
                                 y3="2.346468"
                                 z3="0.373182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.408053"
                                 y3="-0.002852"
                                 z3="-0.108947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.005066"
                                 y3="-0.029235"
                                 z3="0.600936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.15055"
                                 y3="1.271686"
                                 z3="0.314283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.208929"
                                 y3="-0.01995"
                                 z3="-1.631458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.207067"
                                 y3="-1.235028"
                                 z3="0.336775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.84102"
                                 y3="-1.232981"
                                 z3="0.218911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.854145"
                                 y3="1.167661"
                                 z3="0.250834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.146762"
                                 y3="-0.697517"
                                 z3="-0.369958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.189623"
                                 y3="-0.039527"
                                 z3="1.706241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.597402"
                                 y3="2.184637"
                                 z3="0.048035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.130039"
                                 y3="1.339262"
                                 z3="-0.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.323537"
                                 y3="1.311006"
                                 z3="1.394756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.722683"
                                 y3="-0.937991"
                                 z3="-1.976528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.613465"
                                 y3="0.83136"
                                 z3="-1.981175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.172696"
                                 y3="0.03905"
                                 z3="-2.153124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.172949"
                                 y3="-1.28708"
                                 z3="-0.178003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.677385"
                                 y3="-2.174696"
                                 z3="0.123055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.415063"
                                 y3="-1.225739"
                                 z3="1.411791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.041632"
                                 y3="-0.996245"
                                 z3="0.20399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.28165"
                                 y3="-0.95625"
                                 z3="-1.434984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.540651 0.000000 2.225325 4.743151 0.000000 3.568114 3.145410 3.180932 0.000000 2.395667 2.450115 2.483410 1.572578 0.000000 4.302122 4.572561 3.029786 1.534559 2.525404 0.000000 3.626349 3.576127 3.632155 1.535572 2.536327 2.518111 0.000000 4.761297 3.019438 4.601384 1.534715 2.524386 2.507452 2.519253 0.000000 2.389795 1.199119 3.586318 2.584383 1.520135 3.902812 3.016223 3.050366 0.000000 1.403546 3.575228 1.197636 2.572369 1.514389 3.007165 3.034752 3.892470 2.400890 0.000000 1.447973 2.421070 3.459025 3.631445 2.453487 4.776279 3.648444 4.443446 1.529199 2.352686 0.000000 3.125286 2.823362 2.868627 2.186510 1.120654 2.738989 3.489929 2.715647 2.167650 2.159853 3.194096 0.000000 3.959221 5.080829 2.307744 2.201273 2.782528 1.100155 2.798537 3.485566 4.201811 2.661851 4.743447 3.111012 0.000000 5.240397 5.290870 3.979982 2.184146 3.497974 1.095689 2.769088 2.781690 4.747487 4.010242 5.659704 3.751702 1.764113 0.000000 4.747083 4.822219 3.338644 2.196692 2.793153 1.094939 3.488806 2.759561 4.227162 3.380350 5.208834 2.544514 1.761863 1.762465 0.000000 3.671894 3.042299 4.275602 2.198198 2.825621 3.488451 1.094672 2.764597 2.711483 3.446926 3.297364 3.828078 3.822930 3.773222 4.357325 0.000000 3.172911 4.158496 3.084753 2.198299 2.788919 2.797435 1.096179 3.490332 3.349240 2.692367 3.542928 3.812496 2.630054 3.140679 3.814619 1.772725 0.000000 4.688854 4.449079 4.455705 2.182910 3.505443 2.758257 1.097480 2.797151 4.040680 4.026729 4.730743 4.339752 3.127236 2.555682 3.772012 1.757365 1.757419 0.000000 5.629847 3.949636 5.325776 2.183774 3.496341 2.799094 2.752367 1.095734 4.033908 4.735730 5.355722 3.742592 3.819196 2.626699 3.153589 3.059470 3.780235 2.580742 0.000000 4.774497 2.280304 5.105704 2.200743 2.761888 3.483964 2.817924 1.099643 2.690424 4.194797 4.129070 3.046122 4.360712 3.813820 3.766279 2.617087 3.820482 3.213564 1.764996 0.000000 5.194187 3.385159 4.840309 2.195943 2.810195 2.740734 3.488560 1.094992 3.467721 4.214725 4.925840 2.538973 3.762853 3.098247 2.538453 3.798375 4.357709 3.790389 1.762271 1.762251 0.000000 2.055515 2.835222 4.095386 4.569951 3.221031 5.666959 4.731732 5.255805 2.213359 3.077301 1.104286 3.689590 5.626986 6.609505 5.960400 4.350646 4.634093 5.815242 6.233099 4.864609 5.593476 0.000000 2.057869 2.857927 4.091164 4.035003 3.198968 5.260041 3.619310 4.833780 2.210738 3.064433 1.104273 4.100593 5.206876 6.012539 5.861367 3.052805 3.446094 4.620340 5.607326 4.425613 5.498715 1.807044 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4206650 1.1590766 0.7736302</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.97639 -9.94455 -9.94266 -9.89483 -9.88490 -9.88284 -1.04244 -1.02097 -0.97189 -0.78445 -0.71211 -0.68582 -0.63591 -0.62769 -0.56053 -0.51980 -0.50960 -0.48120 -0.46048 -0.42736 -0.42261 -0.41481 -0.40616 -0.38864 -0.38067 -0.37624 -0.35853 -0.35204 -0.34281 -0.33193 -0.32576 -0.30823 -0.30260 -0.30110 -0.26549 -0.25098 -0.22252</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.09447 -0.05105 0.03897 0.06968 0.08794 0.09855 0.10482 0.10954 0.12261 0.12630 0.14512 0.14926 0.15462 0.15896 0.16200 0.16520 0.17152 0.18047 0.19308 0.21129 0.22223 0.23548 0.24055 0.25007 0.25466 0.27439 0.28070 0.28804 0.29851 0.31100 0.31981 0.33618 0.35136 0.36358 0.36904 0.37753 0.38853 0.41222 0.41285 0.43879 0.45943 0.47737 0.49830 0.50001 0.50916 0.53422 0.54773 0.56952 0.58030 0.66669 0.73711 0.75784 0.78430 0.79062 0.81369 0.82727 0.83985 0.86380 0.87956 0.89169 0.92232 0.97393 0.98669 1.01165 1.04032 1.07175 1.08236 1.10824 1.12254 1.12553 1.16056 1.17884 1.18470 1.22307 1.29553 1.31230 1.31496 1.35239 1.66408 1.68506 1.74723 22.36356 22.46727 22.52133 22.57096 22.63731 22.64572 22.65587 22.66602 41.49447 41.51780 41.55284</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|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.81374 -18.79424 -18.77193 -10.03874 -10.02238 -9.97639 -9.94455 -9.94266 -9.89483 -9.88490 -9.88284 -1.04244 -1.02097 -0.97189 -0.78445 -0.71211 -0.68582 -0.63591 -0.62769 -0.56053 -0.51980 -0.50960 -0.48120 -0.46048 -0.42736 -0.42261 -0.41481 -0.40616 -0.38864 -0.38067 -0.37624 -0.35853 -0.35204 -0.34281 -0.33193 -0.32576 -0.30823 -0.30260 -0.30110 -0.26549 -0.25098 -0.22252 -0.09447 -0.05105 0.03897 0.06968 0.08794 0.09855 0.10482 0.10954 0.12261 0.12630 0.14512 0.14926 0.15462 0.15896 0.16200 0.16520 0.17152 0.18047 0.19308 0.21129 0.22223 0.23548 0.24055 0.25007 0.25466 0.27439 0.28070 0.28804 0.29851 0.31100 0.31981 0.33618 0.35136 0.36358 0.36904 0.37753 0.38853 0.41222 0.41285 0.43879 0.45943 0.47737 0.49830 0.50001 0.50916 0.53422 0.54773 0.56952 0.58030 0.66669 0.73711 0.75784 0.78430 0.79062 0.81369 0.82727 0.83985 0.86380 0.87956 0.89169 0.92232 0.97393 0.98669 1.01165 1.04032 1.07175 1.08236 1.10824 1.12254 1.12553 1.16056 1.17884 1.18470 1.22307 1.29553 1.31230 1.31496 1.35239 1.66408 1.68506 1.74723 22.36356 22.46727 22.52133 22.57096 22.63731 22.64572 22.65587 22.66602 41.49447 41.51780 41.55284</array>
                     <matrix cols="134"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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   O  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">1.13241 0.85922 0.95767 0.87484 1.14149 1.04021 1.24151 0.30635 0.21016 0.42710 1.13246 0.85917 0.97845 0.83220 1.26851 1.11491 1.02167 0.39017 0.18936 0.33606 1.13246 0.85918 0.97716 0.82865 1.25794 1.09252 1.06022 0.41569 0.18209 0.35725 1.17440 0.81403 0.73156 0.46971 0.81123 0.88843 0.85959 -0.00046 -0.00563 -0.04493 1.17422 0.81399 0.72174 0.63477 0.89166 0.86129 0.91911 0.07942 0.00670 0.25103 1.17421 0.81424 0.72336 0.70919 0.91347 0.89522 0.92020 0.20414 0.16699 0.22076 1.17420 0.81424 0.72255 0.71689 0.93108 0.92995 0.86891 0.23719 0.22077 0.12882 1.17421 0.81424 0.72338 0.70653 0.91063 0.89912 0.91939 0.19982 0.17596 0.22017 1.17458 0.81377 0.79424 0.34002 0.88120 0.89835 0.70897 0.08087 0.06348 0.14256 1.17456 0.81385 0.80271 0.24722 0.80891 0.91682 0.74994 0.11677 0.06239 0.13812 1.17434 0.81409 0.74922 0.64155 0.94813 0.70222 0.97740 0.14001 0.04745 0.21845 0.49706 0.21142 0.50888 0.22299 0.51360 0.27030 0.51520 0.27125 0.51643 0.25911 0.51486 0.24654 0.51247 0.25798 0.51349 0.26831 0.50985 0.22269 0.51521 0.27067 0.50669 0.22993 0.50687 0.23722</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9970 -1.9067 -0.3066</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1734</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.5207 -82.5887 -62.0906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8102 0.4859 0.9794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5460 -13.5221 6.9761 -5.8102 0.4859 0.9794</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.1497 3.9731 8.3305 -4.7603 -13.2514 0.8492 7.6194 -0.1549 -6.1237 2.2851</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1017.5414 -861.8027 -263.8332 -34.8481 17.4105 -0.4361 -3.3351 -4.7897 -1.6157 -309.2830 -210.5472 -168.9157 3.2849 -1.3209 -2.5558</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="2.063915"
                                 y3="0.765952"
                                 z3="-0.369435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.684911"
                                 y3="-2.418531"
                                 z3="0.60368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.710933"
                                 y3="2.396736"
                                 z3="0.555568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.394186"
                                 y3="0.00292"
                                 z3="-0.113328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.005491"
                                 y3="-0.012003"
                                 z3="0.659781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.178424"
                                 y3="1.27896"
                                 z3="0.290708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.160435"
                                 y3="-0.01157"
                                 z3="-1.646595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.207376"
                                 y3="-1.246676"
                                 z3="0.314084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.881305"
                                 y3="-1.216198"
                                 z3="0.317846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.892075"
                                 y3="1.194425"
                                 z3="0.320657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.110924"
                                 y3="-0.710186"
                                 z3="-0.449862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.237006"
                                 y3="-0.002407"
                                 z3="1.739186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.651128"
                                 y3="2.203151"
                                 z3="0.003825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.165359"
                                 y3="1.268611"
                                 z3="-0.207946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.350067"
                                 y3="1.312972"
                                 z3="1.382592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.651492"
                                 y3="-0.93724"
                                 z3="-1.976394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.564947"
                                 y3="0.858243"
                                 z3="-1.980675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.13261"
                                 y3="0.03168"
                                 z3="-2.169733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.184512"
                                 y3="-1.237762"
                                 z3="-0.203174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.69141"
                                 y3="-2.18911"
                                 z3="0.06659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.400129"
                                 y3="-1.244012"
                                 z3="1.402969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.051878"
                                 y3="-1.065797"
                                 z3="0.00364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.075551"
                                 y3="-1.014761"
                                 z3="-1.511685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.604100 0.000000 2.312065 4.815578 0.000000 3.550531 3.271112 3.257193 0.000000 2.429323 2.501227 2.512078 1.599067 0.000000 4.323934 4.687012 3.109334 1.551307 2.563647 0.000000 3.554169 3.776573 3.761846 1.551051 2.584329 2.540652 0.000000 4.770933 3.134077 4.674323 1.550951 2.557480 2.525910 2.542801 0.000000 2.408286 1.251350 3.624753 2.617254 1.527762 3.948227 3.078776 3.088833 0.000000 1.425842 3.629941 1.238365 2.614386 1.535091 3.071808 3.088252 3.945328 2.410649 0.000000 1.479075 2.462094 3.553003 3.592712 2.480246 4.785777 3.552750 4.418049 1.535379 2.388898 0.000000 3.214171 2.824352 2.838209 2.184240 1.106350 2.740273 3.509462 2.731571 2.178099 2.172430 3.287196 0.000000 4.000801 5.213142 2.433357 2.218278 2.842810 1.102030 2.805291 3.508130 4.266588 2.754231 4.779791 3.142563 0.000000 5.255858 5.392433 4.108681 2.178985 3.528060 1.105804 2.779981 2.741700 4.777679 4.092394 5.640330 3.739260 1.791956 0.000000 4.780383 4.872567 3.350856 2.206291 2.797618 1.105816 3.513632 2.777385 4.239357 3.413685 5.229866 2.514440 1.783797 1.787870 0.000000 3.585613 3.261438 4.402548 2.215065 2.870037 3.518923 1.106642 2.786183 2.773233 3.493284 3.164300 3.853731 3.844814 3.783215 4.385362 0.000000 3.084725 4.356407 3.229143 2.214995 2.838087 2.817711 1.105799 3.520537 3.417331 2.744460 3.458850 3.832184 2.631884 3.173817 3.834710 1.797573 0.000000 4.625046 4.651213 4.594180 2.185154 3.546764 2.758908 1.104838 2.794482 4.102308 4.086898 4.638524 4.344436 3.109898 2.538734 3.782592 1.780421 1.782279 0.000000 5.620364 4.125247 5.381427 2.180052 3.524669 2.754999 2.771984 1.105635 4.099121 4.775823 5.327366 3.739874 3.772796 2.506451 3.117241 3.106575 3.796691 2.566190 0.000000 4.798435 2.447039 5.200033 2.219394 2.823321 3.509263 2.821102 1.102568 2.761983 4.264651 4.112382 3.113605 4.392894 3.768784 3.798719 2.611971 3.840127 3.182406 1.790862 0.000000 5.206636 3.396444 4.863316 2.205882 2.803066 2.766165 3.515053 1.105817 3.456309 4.237450 4.905870 2.516690 3.794936 3.081218 2.557555 3.817320 4.385934 3.803046 1.787454 1.783649 0.000000 2.114370 2.791500 4.215896 4.574202 3.289601 5.739020 4.645240 5.271513 2.198348 3.142269 1.103411 3.867774 5.727502 6.644416 6.061440 4.201429 4.552017 5.727733 6.242187 4.874892 5.631542 0.000000 2.115611 2.894688 4.215926 3.876875 3.163217 5.158108 3.390605 4.661618 2.194080 3.104609 1.105208 4.115938 5.151686 5.863502 5.777653 2.767441 3.271135 4.385965 5.424960 4.249711 5.345978 1.803338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3525498 1.1306583 0.7642817</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= 134 134 134 134 134 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="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= 3968 LenP2D= 14251.</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= 2.67D-03 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= 133 133 134 134 134 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">-536.719442178501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.813713834739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094271656238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.896358716227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082644881488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.360204578597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.536154137630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.988376693425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.628172114827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.022612709382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034236015958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031137501860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008524792477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031630733471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000493231611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031658866985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028133514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031663063665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004196680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585175207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000077888458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585426805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585336568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585457283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585461528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585461925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585461970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585461970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.031585461976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-537.031585462</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.352099110246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.583667449471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.469854656777e+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">-3.92234248e-01 -7.50158906e-01 -1.20622358e-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 8 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">0.009159008 0.004078986 -0.005205479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015581551 -0.079005369 0.008943404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019361960 0.067674079 0.011326498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003413118 0.000227943 0.001759944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007527732 -0.000672881 0.012042461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000515990 0.010272299 -0.001838286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001508501 0.001445512 -0.005208389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781095 -0.009414288 -0.001273886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020983635 0.067660957 -0.006116713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014815249 -0.043604191 -0.003153874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013584235 -0.003924817 -0.007404679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416484 0.000545305 -0.007209822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160359 0.000801008 -0.000623211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005980154 -0.003020082 -0.003696960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329457 -0.001666954 0.007508937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003544457 -0.007011147 -0.001545154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003764111 0.005547591 -0.001155111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005226725 0.000109200 -0.000480587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005548794 0.002821137 -0.003881158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001077261 -0.001298553 -0.000735814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479751 0.001910694 0.007492242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001657431 -0.006906161 -0.000361045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000592538 -0.006570268 0.000816682</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079005369</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017104744</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">-537.043008224320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043039992297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031767976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043036337795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003654502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040680894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004343099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040739233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040758564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040762125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040762206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040762225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043040762220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-537.043040762</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.345046581399e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.564280130234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.377301649023e+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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.822495 -18.793864 -18.777601 -10.045365 -10.025256 -9.983841 -9.950710 -9.949862 -9.901488 -9.893066 -9.891013 -1.024114 -0.989657 -0.958096 -0.779162 -0.712405 -0.685527 -0.634965 -0.627135 -0.557172 -0.519135 -0.507578 -0.474158 -0.462194 -0.423625 -0.420387 -0.410899 -0.401003 -0.385489 -0.377569 -0.372969 -0.355236 -0.352990 -0.344349 -0.332793 -0.327864 -0.308032 -0.304800 -0.301296 -0.269379 -0.252000 -0.224128 -0.105120 -0.063843 0.024375 0.058875 0.080302 0.095209 0.100835 0.106450 0.116717 0.119577 0.137221 0.139612 0.145818 0.152611 0.154216 0.155643 0.164112 0.175779 0.187758 0.204671 0.209290 0.226280 0.235995 0.242398 0.246974 0.264566 0.275125 0.280682 0.287531 0.306631 0.315071 0.327455 0.346593 0.352339 0.358656 0.377343 0.379472 0.401067 0.409323 0.424448 0.439938 0.470990 0.479762 0.495275 0.497422 0.513318 0.520074 0.555753 0.573215 0.660529 0.736489 0.752794 0.757305 0.770452 0.810485 0.816772 0.826070 0.856255 0.868828 0.882810 0.930170 0.962080 0.975189 1.012970 1.033799 1.061796 1.075649 1.094703 1.108375 1.114306 1.150768 1.166644 1.178940 1.218027 1.281656 1.298914 1.308429 1.344577 1.659021 1.673762 1.736049 22.352724 22.451263 22.513164 22.558616 22.629641 22.632917 22.643985 22.653877 41.481717 41.513753 41.542666</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.115776 29.116573 29.116554 15.956430 15.955302 15.956273 15.961796 15.954765 15.956089 15.956003 15.955991 2.452399 2.678350 2.749414 1.447598 1.681611 1.680615 1.328576 1.339697 1.680372 1.827973 1.424883 1.241570 1.311291 1.065011 1.319934 2.058502 1.541911 1.700343 1.593661 1.696445 1.354942 1.640152 1.138672 1.423356 1.596990 1.517291 1.292868 1.383946 2.355890 2.350851 2.375661 2.014976 2.317078 2.051016 1.241491 1.455604 1.401520 1.252535 1.238321 1.450282 1.294156 1.514388 1.233856 1.485106 1.298772 1.322444 1.104711 0.973459 1.459852 1.432414 1.742355 1.613131 1.536029 1.464866 1.841205 1.481773 1.925498 1.246329 2.061293 1.459161 1.468348 1.669620 1.844196 2.120010 2.023148 1.478290 1.112693 2.020397 2.415944 1.720522 2.144281 2.491787 2.765423 1.869880 2.204351 2.101335 2.478081 2.288115 2.216722 1.989850 2.409640 2.624936 2.499092 2.604651 2.485159 2.770062 2.819423 2.749915 2.881287 2.816702 2.757564 2.837561 3.098797 3.084299 2.779515 3.031211 2.857686 2.755870 2.815201 2.712279 2.708921 2.656288 2.636595 2.682581 2.737026 2.698803 2.946507 2.785263 2.950756 5.049981 5.142023 5.362323 57.413056 57.405949 57.404390 57.387402 57.391895 57.396992 57.399993 57.380446 105.848504 105.842801 105.840547</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.345046581399D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1109.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 17:26:48 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <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 O 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">-0.190974 -0.122963 -0.163150 0.302064 -0.353938 -0.741774 -0.744603 -0.743458 0.101953 0.168706 -0.412854 0.291522 0.268132 0.216106 0.213546 0.224465 0.238602 0.229546 0.218198 0.267464 0.214127 0.263375 0.255912</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="37">-9.98384 -9.95071 -9.94986 -9.90149 -9.89307 -9.89101 -1.02411 -0.98966 -0.95810 -0.77916 -0.71240 -0.68553 -0.63497 -0.62713 -0.55717 -0.51913 -0.50758 -0.47416 -0.46219 -0.42362 -0.42039 -0.41090 -0.40100 -0.38549 -0.37757 -0.37297 -0.35524 -0.35299 -0.34435 -0.33279 -0.32786 -0.30803 -0.30480 -0.30130 -0.26938 -0.25200 -0.22413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.10512 -0.06384 0.02437 0.05887 0.08030 0.09521 0.10084 0.10645 0.11672 0.11958 0.13722 0.13961 0.14582 0.15261 0.15422 0.15564 0.16411 0.17578 0.18776 0.20467 0.20929 0.22628 0.23599 0.24240 0.24697 0.26457 0.27513 0.28068 0.28753 0.30663 0.31507 0.32745 0.34659 0.35234 0.35866 0.37734 0.37947 0.40107 0.40932 0.42445 0.43994 0.47099 0.47976 0.49527 0.49742 0.51332 0.52007 0.55575 0.57321 0.66053 0.73649 0.75279 0.75731 0.77045 0.81048 0.81677 0.82607 0.85625 0.86883 0.88281 0.93017 0.96208 0.97519 1.01297 1.03380 1.06180 1.07565 1.09470 1.10837 1.11431 1.15077 1.16664 1.17894 1.21803 1.28166 1.29891 1.30843 1.34458 1.65902 1.67376 1.73605 22.35272 22.45126 22.51316 22.55862 22.62964 22.63292 22.64399 22.65388 41.48172 41.51375 41.54267</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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.82249 -18.79386 -18.77760 -10.04536 -10.02526 -9.98384 -9.95071 -9.94986 -9.90149 -9.89307 -9.89101 -1.02411 -0.98966 -0.95810 -0.77916 -0.71240 -0.68553 -0.63497 -0.62713 -0.55717 -0.51913 -0.50758 -0.47416 -0.46219 -0.42362 -0.42039 -0.41090 -0.40100 -0.38549 -0.37757 -0.37297 -0.35524 -0.35299 -0.34435 -0.33279 -0.32786 -0.30803 -0.30480 -0.30130 -0.26938 -0.25200 -0.22413 -0.10512 -0.06384 0.02437 0.05887 0.08030 0.09521 0.10084 0.10645 0.11672 0.11958 0.13722 0.13961 0.14582 0.15261 0.15422 0.15564 0.16411 0.17578 0.18776 0.20467 0.20929 0.22628 0.23599 0.24240 0.24697 0.26457 0.27513 0.28068 0.28753 0.30663 0.31507 0.32745 0.34659 0.35234 0.35866 0.37734 0.37947 0.40107 0.40932 0.42445 0.43994 0.47099 0.47976 0.49527 0.49742 0.51332 0.52007 0.55575 0.57321 0.66053 0.73649 0.75279 0.75731 0.77045 0.81048 0.81677 0.82607 0.85625 0.86883 0.88281 0.93017 0.96208 0.97519 1.01297 1.03380 1.06180 1.07565 1.09470 1.10837 1.11431 1.15077 1.16664 1.17894 1.21803 1.28166 1.29891 1.30843 1.34458 1.65902 1.67376 1.73605 22.35272 22.45126 22.51316 22.55862 22.62964 22.63292 22.64399 22.65388 41.48172 41.51375 41.54267</array>
                        <matrix cols="134"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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   O  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">1.13247 0.85919 0.96007 0.88853 1.15032 1.02527 1.21958 0.33145 0.22270 0.41119 1.13256 0.85909 0.98165 0.85899 1.24426 1.08022 1.03732 0.40377 0.21498 0.35006 1.13255 0.85911 0.98084 0.85105 1.23233 1.07294 1.06784 0.41993 0.20462 0.37000 1.17447 0.81402 0.73110 0.49404 0.79707 0.88091 0.85023 0.01659 0.00297 -0.02841 1.17427 0.81400 0.72360 0.63784 0.87801 0.84966 0.92597 0.07371 0.00335 0.24379 1.17425 0.81426 0.72355 0.71225 0.90230 0.88985 0.91715 0.19587 0.16333 0.21589 1.17424 0.81426 0.72174 0.72166 0.92562 0.92320 0.86124 0.22565 0.22130 0.12943 1.17425 0.81426 0.72352 0.70938 0.90130 0.89147 0.91676 0.19432 0.16969 0.21675 1.17467 0.81380 0.79422 0.36820 0.85290 0.87883 0.71358 0.09478 0.05817 0.14392 1.17467 0.81388 0.80248 0.28378 0.79050 0.90033 0.73571 0.12929 0.05624 0.13812 1.17438 0.81411 0.74893 0.64759 0.94898 0.69040 0.97009 0.15149 0.04631 0.19567 0.50295 0.20438 0.50859 0.23108 0.50960 0.28049 0.51065 0.27783 0.51189 0.27325 0.51058 0.25285 0.50951 0.26569 0.50956 0.27785 0.50951 0.23322 0.51067 0.27631 0.50594 0.22501 0.50561 0.24017</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 O 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">-0.200766 -0.162900 -0.191206 0.266999 -0.324193 -0.708680 -0.718348 -0.711692 0.106926 0.174993 -0.387944 0.292674 0.260333 0.209913 0.211515 0.214854 0.236570 0.224793 0.212585 0.257275 0.213028 0.269051 0.254222</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">-5.14347350e-01 -7.29248897e-01 -3.57351239e-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">-1.3073 -1.8536 -0.9083</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.2878 -83.3361 -63.1389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6576 -0.0959 1.7049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2998 -13.7485 6.4487 -5.6576 -0.0959 1.7049</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.2384 2.4576 1.9343 -7.0001 -13.7672 -1.5014 5.5104 -0.3847 -13.7285 3.3266</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1014.5126 -886.2719 -289.0695 -33.0247 13.8525 3.3609 1.7861 -9.2741 1.7970 -314.9837 -216.5937 -181.7078 5.7843 -6.9424 -1.7508</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">-537.0430408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.841E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.638E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4272367,-10.2216744,4.7944377,-4.2062749,-0.0713274,1.2675739</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5143474 -0.7292489 -0.3573512</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="2.06391491"
                        y3="0.76595245"
                        z3="-0.36943462">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000081391 -0.000173998 -0.000068837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031949 -0.000027419 -0.000039408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028540 0.000174539 0.000034105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000135102 -0.000009430 -0.000102850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000219018 0.000141561 -0.000058481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042854 0.000064494 0.000048054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000032543 0.000005797 -0.000022502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000077159 -0.000078488 0.000033235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018511 -0.000017497 0.000079448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000199661 -0.000275175 0.000129391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018681 0.000217325 -0.000040914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014206 0.000010743 -0.000009357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017571 -0.000038097 0.000021001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008679 -0.000019273 0.000006248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001680 0.000003583 -0.000036293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020811 0.000024144 0.000010279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006748 -0.000004095 0.000026878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000022004 0.000010542 -0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000068 0.000009421 0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010030 0.000028786 -0.000004774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010199 0.000013362 -0.000032790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023529 -0.000036210 0.000022728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000026807 -0.000024615 0.000006417</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6849111"
                        y3="-2.41853135"
                        z3="0.60367971"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.71093303"
                        y3="2.39673643"
                        z3="0.55556797"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.39418646"
                        y3="0.00292027"
                        z3="-0.11332771"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0054907"
                        y3="-0.01200292"
                        z3="0.65978147"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.17842412"
                        y3="1.27896039"
                        z3="0.29070816"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1604355"
                        y3="-0.01157013"
                        z3="-1.64659522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20737615"
                        y3="-1.24667598"
                        z3="0.31408426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88130465"
                        y3="-1.21619834"
                        z3="0.31784624"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.89207455"
                        y3="1.19442479"
                        z3="0.32065698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11092439"
                        y3="-0.71018585"
                        z3="-0.44986191"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.23700597"
                        y3="-0.00240691"
                        z3="1.73918624"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.65112812"
                        y3="2.20315087"
                        z3="0.00382526"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.1653586"
                        y3="1.26861149"
                        z3="-0.20794645"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.35006718"
                        y3="1.31297191"
                        z3="1.38259177"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.65149208"
                        y3="-0.93724033"
                        z3="-1.97639366"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.56494674"
                        y3="0.85824267"
                        z3="-1.98067544"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.13261037"
                        y3="0.03168043"
                        z3="-2.16973271"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.18451161"
                        y3="-1.23776168"
                        z3="-0.20317398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69141015"
                        y3="-2.18910997"
                        z3="0.06659025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.40012922"
                        y3="-1.24401181"
                        z3="1.40296944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.05187787"
                        y3="-1.06579671"
                        z3="0.00363985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.07555109"
                        y3="-1.01476071"
                        z3="-1.51168491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12O3)]</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="2.06392"
                        y3="0.76595"
                        z3="-0.36944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.68491"
                        y3="-2.41853"
                        z3="0.60368"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.71093"
                        y3="2.39674"
                        z3="0.55557"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.39419"
                        y3="0.00292"
                        z3="-0.11333"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00549"
                        y3="-0.0120"
                        z3="0.65978"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.17842"
                        y3="1.27896"
                        z3="0.29071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16044"
                        y3="-0.01157"
                        z3="-1.6466"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20738"
                        y3="-1.24668"
                        z3="0.31408"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88131"
                        y3="-1.2162"
                        z3="0.31785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.89208"
                        y3="1.19443"
                        z3="0.32066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11092"
                        y3="-0.71019"
                        z3="-0.44986"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.23701"
                        y3="-0.00241"
                        z3="1.73919"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.65113"
                        y3="2.20315"
                        z3="0.00383"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.16536"
                        y3="1.26861"
                        z3="-0.20795"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.35007"
                        y3="1.31297"
                        z3="1.38259"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.65149"
                        y3="-0.93724"
                        z3="-1.97639"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.56495"
                        y3="0.85824"
                        z3="-1.98068"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.13261"
                        y3="0.03168"
                        z3="-2.16973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.18451"
                        y3="-1.23776"
                        z3="-0.20317"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69141"
                        y3="-2.18911"
                        z3="0.06659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.40013"
                        y3="-1.24401"
                        z3="1.40297"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.05188"
                        y3="-1.0658"
                        z3="0.00364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.07555"
                        y3="-1.01476"
                        z3="-1.51169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C8H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/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-4472.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=000228437-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228437</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 16 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 15.9949146 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">0.000279 0.000082 0.009866 0.003609</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">-1.262931e-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">655.0023193363</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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="2.063915"
                                 y3="0.765952"
                                 z3="-0.369435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.684911"
                                 y3="-2.418531"
                                 z3="0.60368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.710933"
                                 y3="2.396736"
                                 z3="0.555568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.394186"
                                 y3="0.00292"
                                 z3="-0.113328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.005491"
                                 y3="-0.012003"
                                 z3="0.659781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.178424"
                                 y3="1.27896"
                                 z3="0.290708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.160435"
                                 y3="-0.01157"
                                 z3="-1.646595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.207376"
                                 y3="-1.246676"
                                 z3="0.314084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.881305"
                                 y3="-1.216198"
                                 z3="0.317846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.892075"
                                 y3="1.194425"
                                 z3="0.320657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.110924"
                                 y3="-0.710186"
                                 z3="-0.449862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.237006"
                                 y3="-0.002407"
                                 z3="1.739186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.651128"
                                 y3="2.203151"
                                 z3="0.003825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.165359"
                                 y3="1.268611"
                                 z3="-0.207946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.350067"
                                 y3="1.312972"
                                 z3="1.382592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.651492"
                                 y3="-0.93724"
                                 z3="-1.976394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.564947"
                                 y3="0.858243"
                                 z3="-1.980675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.13261"
                                 y3="0.03168"
                                 z3="-2.169733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.184512"
                                 y3="-1.237762"
                                 z3="-0.203174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.69141"
                                 y3="-2.18911"
                                 z3="0.06659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.400129"
                                 y3="-1.244012"
                                 z3="1.402969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.051878"
                                 y3="-1.065797"
                                 z3="0.00364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.075551"
                                 y3="-1.014761"
                                 z3="-1.511685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.604100 0.000000 2.312066 4.815578 0.000000 3.550531 3.271111 3.257192 0.000000 2.429323 2.501227 2.512077 1.599067 0.000000 4.323934 4.687012 3.109334 1.551307 2.563647 0.000000 3.554168 3.776573 3.761845 1.551050 2.584329 2.540652 0.000000 4.770932 3.134076 4.674323 1.550951 2.557480 2.525910 2.542801 0.000000 2.408286 1.251350 3.624752 2.617254 1.527762 3.948226 3.078776 3.088834 0.000000 1.425842 3.629941 1.238365 2.614386 1.535091 3.071808 3.088252 3.945328 2.410649 0.000000 1.479075 2.462094 3.553003 3.592711 2.480245 4.785776 3.552749 4.418048 1.535378 2.388898 0.000000 3.214171 2.824351 2.838208 2.184239 1.106351 2.740273 3.509461 2.731571 2.178099 2.172431 3.287196 0.000000 4.000801 5.213142 2.433357 2.218279 2.842811 1.102031 2.805291 3.508130 4.266588 2.754232 4.779791 3.142563 0.000000 5.255859 5.392433 4.108681 2.178986 3.528061 1.105805 2.779981 2.741699 4.777680 4.092395 5.640330 3.739259 1.791956 0.000000 4.780384 4.872567 3.350856 2.206291 2.797618 1.105816 3.513632 2.777385 4.239357 3.413685 5.229866 2.514440 1.783797 1.787870 0.000000 3.585612 3.261438 4.402548 2.215064 2.870036 3.518922 1.106641 2.786183 2.773233 3.493285 3.164300 3.853731 3.844814 3.783215 4.385362 0.000000 3.084725 4.356407 3.229142 2.214994 2.838087 2.817710 1.105798 3.520536 3.417331 2.744460 3.458850 3.832183 2.631883 3.173817 3.834709 1.797573 0.000000 4.625046 4.651213 4.594180 2.185154 3.546764 2.758909 1.104839 2.794482 4.102308 4.086898 4.638524 4.344436 3.109898 2.538735 3.782593 1.780420 1.782278 0.000000 5.620365 4.125247 5.381427 2.180053 3.524670 2.754999 2.771985 1.105636 4.099121 4.775824 5.327367 3.739874 3.772797 2.506451 3.117242 3.106576 3.796692 2.566191 0.000000 4.798435 2.447039 5.200032 2.219394 2.823321 3.509262 2.821102 1.102568 2.761983 4.264652 4.112382 3.113605 4.392894 3.768784 3.798719 2.611971 3.840127 3.182406 1.790863 0.000000 5.206636 3.396444 4.863316 2.205882 2.803067 2.766164 3.515053 1.105817 3.456309 4.237450 4.905869 2.516689 3.794936 3.081217 2.557555 3.817320 4.385934 3.803046 1.787454 1.783648 0.000000 2.114370 2.791500 4.215896 4.574202 3.289601 5.739020 4.645240 5.271513 2.198348 3.142269 1.103412 3.867774 5.727503 6.644416 6.061440 4.201430 4.552017 5.727733 6.242187 4.874892 5.631542 0.000000 2.115611 2.894688 4.215926 3.876874 3.163216 5.158108 3.390604 4.661618 2.194079 3.104609 1.105208 4.115938 5.151686 5.863502 5.777653 2.767441 3.271135 4.385965 5.424960 4.249711 5.345977 1.803338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12O3</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="-2.081128"
                                 y3="0.830873"
                                 z3="0.390866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.798939"
                                 y3="-2.391285"
                                 z3="-0.590575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.685182"
                                 y3="2.422664"
                                 z3="-0.538211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.352343"
                                 y3="-0.03181"
                                 z3="0.120082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.050281"
                                 y3="-0.005405"
                                 z3="-0.647358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.171605"
                                 y3="1.221359"
                                 z3="-0.286032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.124449"
                                 y3="-0.04102"
                                 z3="1.654271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.127243"
                                 y3="-1.304031"
                                 z3="-0.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.959247"
                                 y3="-1.184046"
                                 z3="-0.302912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.90015"
                                 y3="1.225879"
                                 z3="-0.303603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.17058"
                                 y3="-0.643361"
                                 z3="0.470212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.188042"
                                 y3="-0.001785"
                                 z3="-1.727729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.672478"
                                 y3="2.160163"
                                 z3="0.003783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.159826"
                                 y3="1.181924"
                                 z3="0.208607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.339762"
                                 y3="1.251451"
                                 z3="-1.378573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.590221"
                                 y3="-0.951873"
                                 z3="1.985334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.555774"
                                 y3="0.845359"
                                 z3="1.991512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.099568"
                                 y3="-0.026476"
                                 z3="2.1735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.106302"
                                 y3="-1.323946"
                                 z3="0.201599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.585177"
                                 y3="-2.231357"
                                 z3="-0.062928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.315604"
                                 y3="-1.305889"
                                 z3="-1.401355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.123265"
                                 y3="-0.971108"
                                 z3="0.020223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.139773"
                                 y3="-0.949872"
                                 z3="1.53162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,11,9,5,10,4,2,3,1/E:(1,2,3)/CRV:5.3,7.3,9.1,10.1/rA:23OO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s1s3s5;s1s9;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3525501 1.1306584 0.7642818</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= 3968 LenP2D= 14251.</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= 2.67D-03 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= 134 134 134 134 134 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">-536.730237008575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.811961189383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081724180808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.877918503557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065957314174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.361096518657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516821984900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.010595133586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649498614930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.039053913138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028458779552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.042830334686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003776421548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043004302979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173968293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043016298958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011995978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043018974802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002675844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035552235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016577434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035912164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035730463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000181701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035962636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035970626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035970922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035970930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035970941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043035970954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-537.043035971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.345046833870e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.564280283934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.377302452396e+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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   402653184 MDV=   361668354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668354 LenY=   361649957</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= 402652816 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=42147464.</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= 5.37D-15 1.39D-09 XBig12= 1.36D+02 3.63D+00.</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= 5.37D-15 1.39D-09 XBig12= 7.16D+01 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.78D-01 7.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 6.10D-05 8.57D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 8.08D-09 7.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 4.77D-13 6.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 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 90.46 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">98.584 5.363 98.197 -4.953 -1.613 74.591</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">153.380 13.891 192.980 -13.288 -4.503 124.776</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">PT777S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 17:30:13 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.82249 -18.79386 -18.77760 -10.04536 -10.02526 -9.98384 -9.95071 -9.94986 -9.90149 -9.89307 -9.89101 -1.02411 -0.98966 -0.95809 -0.77916 -0.71240 -0.68553 -0.63497 -0.62714 -0.55717 -0.51913 -0.50758 -0.47416 -0.46219 -0.42362 -0.42039 -0.41090 -0.40100 -0.38549 -0.37757 -0.37297 -0.35524 -0.35299 -0.34435 -0.33279 -0.32786 -0.30803 -0.30480 -0.30130 -0.26938 -0.25200 -0.22413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.10512 -0.06384 0.02438 0.05887 0.08030 0.09521 0.10084 0.10645 0.11672 0.11958 0.13723 0.13961 0.14582 0.15261 0.15422 0.15564 0.16411 0.17578 0.18776 0.20467 0.20929 0.22628 0.23599 0.24240 0.24697 0.26456 0.27512 0.28068 0.28753 0.30663 0.31507 0.32746 0.34659 0.35234 0.35865 0.37734 0.37947 0.40106 0.40932 0.42445 0.43994 0.47100 0.47975 0.49528 0.49743 0.51331 0.52007 0.55576 0.57322 0.66053 0.73649 0.75279 0.75730 0.77045 0.81049 0.81677 0.82608 0.85626 0.86882 0.88281 0.93017 0.96208 0.97519 1.01297 1.03380 1.06180 1.07565 1.09470 1.10837 1.11431 1.15077 1.16664 1.17894 1.21803 1.28166 1.29891 1.30843 1.34458 1.65903 1.67376 1.73605 22.35273 22.45126 22.51316 22.55862 22.62964 22.63292 22.64398 22.65388 41.48172 41.51375 41.54267</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 O 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">-0.200768 -0.162882 -0.191219 0.266937 -0.324124 -0.708734 -0.718324 -0.711633 0.106882 0.174981 -0.387917 0.292670 0.260339 0.209926 0.211517 0.214850 0.236567 0.224793 0.212576 0.257271 0.213035 0.269050 0.254211</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 O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.200768 -0.162882 -0.191219 0.266937 -0.031454 -0.026952 -0.042115 -0.028752 0.106882 0.174981 0.135344</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">4.94477768e-01 -7.44170658e-01 3.54663337e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.85843906e+01 5.36252195e+00 9.81966170e+01 -4.95321141e+00 -1.61340056e+00 7.45914819e+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">-7.9364 0.0003 0.0004 0.0008 14.2977 19.3414 51.1644 64.3176 165.5466</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">50.6825 64.2997 165.5394 170.6664 183.2754 210.0612 248.0318 263.5315 291.2694 306.5377 353.9797 397.5675 404.0609 423.0043 504.5829 561.3057 563.8627 611.1142 653.8243 754.1746 810.3311 840.9381 893.6752 930.8405 933.8919 957.4911 965.9236 982.9106 1022.8343 1037.2278 1062.1471 1129.2955 1154.1191 1173.4581 1206.5286 1210.5965 1240.6593 1272.2657 1299.6618 1388.9985 1389.2420 1415.2924 1439.2790 1457.7327 1465.9394 1468.1224 1480.0127 1490.5445 1496.2206 1660.9756 1714.5486 2973.4607 2980.9628 2985.3225 3017.3341 3027.9240 3065.7517 3070.7493 3074.2585 3080.1532 3086.4720 3097.0227 3103.5202</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.1806 5.7910 4.2906 2.6165 3.0871 1.3503 1.2018 1.2274 1.9002 2.3468 3.6606 2.5686 3.5159 2.7093 3.8403 5.6489 4.1774 6.2992 8.4096 3.2606 3.8290 3.2431 3.1940 1.7242 1.6614 1.2173 1.8411 9.0007 1.7103 1.5525 3.2674 1.3217 1.2765 5.1082 1.6522 2.1079 2.6265 2.1610 1.3812 1.1914 1.1901 1.2005 1.0733 1.0480 1.0479 1.0478 1.0579 1.0516 1.0558 11.5644 12.5319 1.0361 1.0365 1.0370 1.0583 1.0829 1.1000 1.0997 1.0995 1.0981 1.1057 1.0987 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0048 0.0141 0.0693 0.0449 0.0611 0.0351 0.0436 0.0502 0.0950 0.1299 0.2702 0.2392 0.3382 0.2856 0.5761 1.0486 0.7825 1.3861 2.1181 1.0927 1.4813 1.3513 1.5029 0.8802 0.8537 0.6575 1.0121 5.1234 1.0542 0.9841 2.1718 0.9931 1.0018 4.1443 1.4170 1.8201 2.3820 2.0609 1.3746 1.3543 1.3532 1.4167 1.3100 1.3121 1.3268 1.3306 1.3653 1.3766 1.3926 18.7976 21.7053 5.3973 5.4268 5.4454 5.6766 5.8496 6.0914 6.1094 6.1224 6.1382 6.2059 6.2090 6.2346</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.4366 7.6243 14.1105 1.3147 0.0845 0.3206 0.1362 0.0366 0.1523 3.2540 5.2321 0.0034 5.2667 0.6399 7.8043 7.3755 3.0613 4.7177 2.8901 2.1351 9.0997 30.2916 2.8223 1.3796 0.4530 0.0360 8.9649 66.0991 29.3190 1.5285 63.7477 36.6716 24.1377 182.9794 6.1989 19.5298 5.1334 9.1115 0.9030 27.6756 28.2326 13.5932 22.9236 5.0910 1.0266 0.1830 6.6827 20.4888 24.6608 272.9745 139.4329 26.0715 11.2638 31.6447 13.1964 1.3914 23.1037 2.0537 21.6880 67.9801 3.7621 15.9426 15.2425</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 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">-0.02 -0.05 0.01 0.01 0.01 -0.12 0.01 0.01 0.17 0.00 0.02 0.00 0.00 0.01 0.01 0.06 -0.07 -0.18 0.02 0.22 0.00 -0.05 -0.07 0.15 0.00 -0.01 -0.06 -0.01 -0.01 0.07 -0.02 -0.05 -0.06 -0.01 0.05 0.01 0.06 -0.01 -0.35 0.04 -0.01 -0.13 0.11 -0.26 -0.17 -0.09 0.32 0.11 0.13 0.33 -0.10 0.03 0.16 -0.01 -0.01 0.01 0.08 -0.04 -0.02 0.36 -0.14 -0.27 0.14 -0.01 -0.04 -0.10 -0.04 -0.10 -0.07 -0.16 0.01 -0.20 0.11 -0.04 0.29 0.09 0.03 0.22 0.03 0.00 -0.04 -0.01 0.00 0.06 0.01 0.01 -0.06 0.11 -0.05 -0.03 0.02 0.02 -0.13 -0.01 0.00 0.07 -0.01 0.01 0.05 -0.19 0.02 -0.22 -0.08 0.00 0.04 0.03 0.00 0.01 0.04 -0.02 -0.12 -0.06 0.04 -0.07 0.11 -0.05 -0.04 0.15 -0.05 0.02 0.14 -0.09 -0.08 0.06 0.02 -0.20 0.06 0.00 -0.12 -0.05 0.05 -0.14 -0.08 0.02 -0.45 -0.44 0.02 -0.21 0.19 0.01 0.26 0.13 -0.04 0.15 0.01 0.01 0.00 -0.06 0.00 -0.06 -0.03 0.01 -0.12 -0.02 -0.01 -0.01 -0.21 0.01 -0.08 -0.03 0.00 0.00 0.01 0.00 -0.06 0.03 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