<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192727</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.72655"
                        y3="0.86507"
                        z3="0.72965"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.40515"
                        y3="-0.17138"
                        z3="0.14043"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.37754"
                        y3="-0.83589"
                        z3="-0.29383"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.16206"
                        y3="-0.09532"
                        z3="0.16376"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0821"
                        y3="-0.51696"
                        z3="-0.08363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.67893"
                        y3="-0.16702"
                        z3="0.1036"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.28283"
                        y3="0.22372"
                        z3="0.3735"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.36217"
                        y3="-1.87741"
                        z3="0.10348"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.35207"
                        y3="-0.96386"
                        z3="-1.40105"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.37259"
                        y3="0.8277"
                        z3="0.72239"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.30106"
                        y3="-1.43234"
                        z3="-0.63734"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.5869"
                        y3="-0.69776"
                        z3="-0.2244"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.10427"
                        y3="1.15424"
                        z3="0.93744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0523</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/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/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-29862.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=000192727.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192727</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 3 3 3 4 4 5 5 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 7 4 6 8 9 5 10 7 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.2081 1.2124 1.4951 1.5162 1.1148 1.1149 1.3368 1.0993 1.483 1.092 1.1017 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">4 4 4 6 6 8 3 3 5 4 4 7 1 1 3 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">6 8 9 8 9 9 5 10 10 7 11 11 3 12 12 5 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">113.5198 110.028 110.014 109.3018 109.3026 104.2636 122.9426 114.5668 122.4905 122.6152 123.0156 114.3693 123.1301 122.2349 114.635 121.8343 121.5489 116.6168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">6 6 8 8 9 9 4 4 8 8 9 9 3 3 10 10 4 4 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">5 10 5 10 5 10 1 12 1 12 1 12 7 11 7 11 2 13 2 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">179.9855 -0.0149 57.1421 -122.8584 -57.1805 122.8191 0.0076 -179.9907 123.25 -56.7483 -123.2173 56.7844 179.983 -0.0121 -0.0166 179.9884 -179.9547 0.0437 0.0408 -179.9608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1485 NPrTT= 7668 LenC2= 1417 LenP2D= 5411.</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= 82 RedAO= T EigKep= 2.96D-03 NBF= 82</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82</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 6 out of a maximum of 60</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="33">0.00551 0.00819 0.00991 0.01497 0.01708 0.02015 0.02918 0.04407 0.05342 0.06190 0.10051 0.13465 0.13788 0.15836 0.16015 0.16275 0.20309 0.21210 0.21993 0.22083 0.23305 0.29201 0.31839 0.32097 0.32342 0.33308 0.33450 0.33619 0.33899 0.35063 0.56487 0.72799 0.99247</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.41732175D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00097847 0.00000224 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000803 0.00000776 0.00000776</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="50">2.36615 2.38328 2.85244 2.88060 2.10096 2.10099 2.57802 2.08146 2.78981 2.07555 2.11508 2.11756 1.99538 1.94210 1.94217 1.87733 1.87705 1.81985 2.18080 2.01367 2.08872 2.10750 2.13872 2.03697 2.17422 2.11104 1.99792 2.16802 2.11271 2.00244 -3.13988 0.00173 1.01225 -2.12933 -1.00914 2.13246 0.00160 3.14082 2.16769 -0.97629 -2.16436 0.97486 3.14132 -0.00011 -0.00029 3.14147 3.13931 0.00164 -0.00243 -3.14010</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="50">0.00007 0.00012 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00006 -0.00006 0.00005 0.00002 0.00001 0.00002 0.00001 0.00014 -0.00015 0.00015 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="50">0.00060 0.00045 -0.00014 0.00027 -0.00015 -0.00015 0.00006 -0.00004 -0.00020 0.00004 0.00042 0.00036 0.00013 0.00011 0.00007 -0.00046 -0.00054 0.00072 0.00013 0.00007 -0.00020 -0.00039 0.00022 0.00017 0.00061 -0.00062 -0.00009 0.00012 -0.00014 -0.00001 -0.00045 -0.00037 -0.00002 0.00006 -0.00102 -0.00094 -0.00089 0.00089 -0.00101 0.00077 -0.00065 0.00113 0.00015 0.00004 0.00006 -0.00005 0.00199 -0.00202 0.00210 -0.00191</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="50">-0.00069 -0.00041 -0.00008 -0.00053 0.00025 0.00023 -0.00002 0.00005 -0.00006 -0.00014 -0.00073 -0.00064 -0.00018 -0.00013 -0.00008 0.00070 0.00075 -0.00109 -0.00008 -0.00003 0.00011 0.00015 -0.00044 0.00029 -0.00100 0.00065 0.00036 -0.00013 -0.00006 0.00019 0.00082 0.00076 0.00013 0.00008 0.00162 0.00156 -0.00098 0.00082 -0.00075 0.00105 -0.00133 0.00048 0.00003 0.00006 0.00009 0.00011 0.00151 -0.00154 0.00149 -0.00157</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="50">-0.00009 0.00005 -0.00021 -0.00025 0.00009 0.00008 0.00004 0.00001 -0.00025 -0.00010 -0.00031 -0.00028 -0.00005 -0.00002 -0.00001 0.00023 0.00021 -0.00037 0.00005 0.00004 -0.00009 -0.00024 -0.00022 0.00046 -0.00036 0.00006 0.00030 0.00000 -0.00019 0.00019 0.00036 0.00040 0.00011 0.00014 0.00059 0.00062 -0.00187 0.00172 -0.00176 0.00183 -0.00198 0.00161 0.00018 0.00009 0.00015 0.00006 0.00350 -0.00356 0.00358 -0.00347</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="50">2.36606 2.38332 2.85223 2.88035 2.10106 2.10108 2.57806 2.08147 2.78955 2.07545 2.11477 2.11728 1.99533 1.94208 1.94216 1.87757 1.87726 1.81948 2.18085 2.01370 2.08863 2.10726 2.13850 2.03743 2.17386 2.11110 1.99823 2.16802 2.11252 2.00263 -3.13951 0.00213 1.01236 -2.12918 -1.00855 2.13309 -0.00027 -3.14065 2.16593 -0.97446 -2.16633 0.97646 3.14150 -0.00002 -0.00014 3.14153 -3.14037 -0.00192 0.00115 3.13961</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">0.000149 0.000050 0.002934 0.000979</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">-2.110854e-06</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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 3 3 3 4 4 5 5 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 7 4 6 8 9 5 10 7 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.2521 1.2612 1.5094 1.5243 1.1118 1.1118 1.3642 1.1015 1.4763 1.0983 1.1193 1.1206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">4 4 4 6 6 8 3 3 5 4 4 7 1 1 3 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">6 8 9 8 9 9 5 10 10 7 11 11 3 12 12 5 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">114.3268 111.2743 111.2783 107.5633 107.5471 104.2699 124.9505 115.3745 119.6749 120.7508 122.5395 116.7098 124.5736 120.9537 114.4726 124.2187 121.0494 114.7316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">6 6 8 8 9 9 4 4 8 8 9 9 3 3 10 10 4 4 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">5 10 5 10 5 10 1 12 1 12 1 12 7 11 7 11 2 13 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">-179.9017 0.099 57.9978 -122.0015 -57.8196 122.1812 0.0919 -180.0445 124.1994 -55.9371 -124.0084 55.8551 179.9844 -0.0065 -0.0164 179.9927 -180.1308 0.094 -0.1394</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</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="-2.726547"
                                 y3="0.865073"
                                 z3="0.729652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.405148"
                                 y3="-0.171381"
                                 z3="0.140433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.377541"
                                 y3="-0.835885"
                                 z3="-0.29383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.162057"
                                 y3="-0.095322"
                                 z3="0.163763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.082104"
                                 y3="-0.516958"
                                 z3="-0.08363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.678933"
                                 y3="-0.167022"
                                 z3="0.103595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.282832"
                                 y3="0.223719"
                                 z3="0.373498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.362174"
                                 y3="-1.877409"
                                 z3="0.103481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.352072"
                                 y3="-0.963858"
                                 z3="-1.401048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.372594"
                                 y3="0.827704"
                                 z3="0.722385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.301062"
                                 y3="-1.432338"
                                 z3="-0.637338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.586898"
                                 y3="-0.697761"
                                 z3="-0.224401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.104272"
                                 y3="1.154238"
                                 z3="0.937442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0523</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 6.246527 0.000000 2.400123 4.848120 0.000000 2.796283 3.568092 1.495067 0.000000 4.132464 2.359271 2.489127 1.336756 0.000000 1.208071 6.084194 1.516227 2.518616 3.781919 0.000000 5.062811 1.212442 3.868645 2.474522 1.483009 4.984440 0.000000 3.126469 5.063522 1.114838 2.149360 2.803628 2.158536 4.215889 0.000000 3.126348 5.063134 1.114880 2.149215 2.803662 2.158578 4.215671 1.760195 0.000000 2.354261 3.950718 2.193203 1.099255 2.138673 2.586809 2.745507 2.946175 2.945851 0.000000 4.834087 2.573348 2.765623 2.137777 1.091996 4.241505 2.174439 2.799951 2.800330 3.123741 0.000000 2.023085 7.021317 2.214759 3.499020 4.674621 1.101665 5.971628 2.539384 2.539636 3.681738 4.960068 0.000000 4.843925 2.021081 4.195193 2.701153 2.209143 5.031906 1.102625 4.680024 4.679870 2.507536 3.132962 6.096654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">11.1540327 0.9796794 0.9056189</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.93797 -9.92027 -1.01047 -0.98189 -0.76708 -0.69477 -0.58908 -0.52773 -0.52154 -0.47176 -0.43623 -0.42229 -0.40714 -0.38850 -0.36843 -0.36295 -0.35633 -0.34015 -0.25890 -0.23247 -0.20702</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="56">-0.10056 -0.08729 -0.00077 0.07602 0.08165 0.11086 0.11989 0.12887 0.15048 0.16102 0.19032 0.20257 0.24434 0.25324 0.26565 0.26877 0.28866 0.29971 0.30726 0.33053 0.35694 0.36934 0.38948 0.39439 0.39823 0.46240 0.49530 0.53585 0.55561 0.59232 0.60640 0.67543 0.68320 0.72297 0.73203 0.77550 0.79741 0.83419 0.84086 0.89106 0.96052 1.03192 1.05032 1.12260 1.21331 1.27631 1.29791 1.61164 1.66223 22.31720 22.43088 22.49817 22.59634 22.71318 41.47576 41.52075</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="82">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="82">-18.79134 -18.76358 -10.00995 -9.98473 -9.93935 -9.93797 -9.92027 -1.01047 -0.98189 -0.76708 -0.69477 -0.58908 -0.52773 -0.52154 -0.47176 -0.43623 -0.42229 -0.40714 -0.38850 -0.36843 -0.36295 -0.35633 -0.34015 -0.25890 -0.23247 -0.20702 -0.10056 -0.08729 -0.00077 0.07602 0.08165 0.11086 0.11989 0.12887 0.15048 0.16102 0.19032 0.20257 0.24434 0.25324 0.26565 0.26877 0.28866 0.29971 0.30726 0.33053 0.35694 0.36934 0.38948 0.39439 0.39823 0.46240 0.49530 0.53585 0.55561 0.59232 0.60640 0.67543 0.68320 0.72297 0.73203 0.77550 0.79741 0.83419 0.84086 0.89106 0.96052 1.03192 1.05032 1.12260 1.21331 1.27631 1.29791 1.61164 1.66223 22.31720 22.43088 22.49817 22.59634 22.71318 41.47576 41.52075</array>
                     <matrix cols="82"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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-0.03540 0.00000 -0.00003 0.00013 -0.06715 -0.09116 0.52055 -0.72977 0.13964 0.04056 0.00047 -0.19514 -0.89926 0.00575 0.00191 1.28593 0.00271 0.00061 1.71783 -0.79062 1.25975 1.20294 0.00238 1.55772 0.01736 -1.59543 -0.85355 -2.57983 -0.16531 -0.44201 -0.47226 2.35627 -0.75969 0.00236 0.00284 -0.52041 0.87629 -0.07195 -0.29462 0.10575 -0.03858 -1.65196 0.00074 0.67240 0.13871 1.01740 4.18897 -1.88242 -0.41194 -0.32818 -0.10420 0.01657 -0.01276 -0.05102 0.05071 -0.02028 -0.03244 -0.00024 0.00002 -0.00042 -0.00023 -0.00009 -0.00027 -0.00017 0.03053 -0.00001 0.01709 0.04788 0.12587 -0.09121 0.15135 -0.08769 -0.00005 0.04401 -0.09729 0.06920 0.00001 0.02674 -0.00004 -0.03500 -0.00003 0.16693 0.03998 0.00000 0.00001 0.00002 -0.02742 0.05851 -0.02127 -0.08842 0.01775 -0.05107 -0.00005 0.01644 0.08787 0.11522 -0.00004 0.06201 0.00019 0.00000 -0.07159 0.09124 0.03844 -0.01051 -0.00005 0.12433 -0.00074 0.07518 -0.10387 -0.06225 -0.03120 -0.13583 -0.03899 -0.09283 0.09616 -0.00010 0.00013 -0.04276 0.19551 -0.02093 -0.08604 -0.08011 -0.09838 -0.04220 -0.00090 -1.04465 0.94881 0.26601 -0.04049 -0.06252 0.32671 -0.22480 0.02382 0.02256 0.00356 0.00258 0.00506 0.01894 -0.00341 0.00119 -0.00006 0.00237 0.00124 0.00041 0.00026 0.00171 -0.02841 -0.00200 -0.00880 0.02098 0.03569 -0.02266 0.04010 -0.02495 -0.00002 0.07391 -0.07367 0.10212 0.00006 0.05618 -0.00006 -0.02964 -0.00004 0.29580 0.06863 0.00005 -0.00002 0.00004 -0.46907 0.37301 0.05380 -0.71792 0.42428 -0.76129 -0.00038 1.00021 0.55354 0.87736 0.00014 0.30335 0.00091 -0.00136 -1.18334 0.56669 0.66260 0.27803 -0.00059 0.78092 -0.01988 1.93737 0.09758 -1.51310 -0.36396 -1.15614 0.06936 -0.45589 1.50818 -0.00175 0.00230 -1.18747 0.21359 0.47694 0.48344 0.67976 -0.09932 0.40551 0.00221 3.10557 -2.00035 0.07205 -0.18374 0.10733 -1.38216 0.84848 -0.12506 -0.08080 -0.02394 0.04197 -0.03851 -0.11887 0.01282 -0.00001 -0.00024 -0.00018 -0.00030 -0.00026 -0.00021 -0.00021 0.00040 0.03070 0.01659 -0.03578 0.07896 0.17699 -0.00344 -0.11233 0.00004 -0.10399 0.02085 0.05612 0.00018 0.09881 -0.00013 0.02041 -0.00005 0.02852 -0.16660 0.00001 0.00001 -0.00005 -0.01447 0.05252 -0.04622 0.03781 -0.06907 -0.04633 0.00002 -0.05617 -0.07031 0.01729 -0.00016 -0.08625 -0.00024 -0.00008 -0.08888 0.02616 0.14998 -0.09901 -0.00027 0.07048 0.00121 -0.11929 -0.03262 -0.02890 0.05314 -0.02167 0.02139 -0.04602 0.03275 -0.00001 0.00012 -0.10572 -0.01218 -0.22449 0.28946 -0.12988 -0.07351 -0.08790 -0.00069 -0.61914 -0.98603 0.80416 -0.11316 0.08703 0.22554 0.34919 0.02776 0.00007 0.00773 0.00579 -0.00189 0.00358 0.02048 -0.00001 0.00114 0.00032 0.00154 0.00190 0.00071 -0.00016 -0.00119 -0.01889 -0.00536 -0.00400 0.02050 0.06358 0.00171 -0.03945 0.00001 -0.02071 0.02650 0.02092 0.00032 0.14658 -0.00020 0.00203 -0.00007 0.05497 -0.29434 0.00009 0.00002 -0.00011 0.08410 0.30020 -0.60943 0.23348 -0.43399 -0.64437 0.00002 -0.43462 -0.40592 -0.68193 -0.00121 -0.74064 -0.00169 -0.00139 -1.08043 0.34618 1.52495 0.36958 0.00042 0.96734 0.02419 -2.27881 0.36748 -1.55318 -0.13428 0.34136 0.09474 0.04258 -0.36272 0.00070 0.00343 -1.42523 0.47310 -0.72407 -1.56490 -0.14404 0.24055 -0.13734 0.00152 1.71330 2.20983 -1.83412 0.76469 -0.68802 -0.88126 -1.52833 -0.10016 0.01422 -0.02093 -0.03331 0.06334 -0.01923 -0.12666</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="82">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="82">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="82">1.13250 0.85919 0.98016 0.84137 1.35944 1.05593 0.97521 0.43822 0.22383 0.29499 1.13249 0.85919 0.97867 0.83679 1.13969 1.21515 1.03623 0.23100 0.38553 0.35781 1.17421 0.81419 0.73087 0.64897 0.88031 0.91390 0.91936 0.06872 0.16558 0.19763 1.17446 0.81407 0.76588 0.47773 0.92976 0.88403 0.76698 -0.02059 0.13721 0.19315 1.17442 0.81405 0.75996 0.50970 0.92871 0.88579 0.80792 0.00250 0.15680 0.20386 1.17461 0.81401 0.80043 0.44973 0.96935 0.81957 0.70948 0.13303 0.07430 0.12088 1.17459 0.81400 0.80330 0.43951 0.88228 0.88528 0.74924 0.07051 0.14924 0.15613 0.49778 0.24559 0.49776 0.24561 0.50602 0.22325 0.51371 0.22789 0.51882 0.29757 0.51890 0.30413</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3666 -1.9596 -1.2103</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0790</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.5019 -39.4617 -40.5734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6228 4.3837 0.2347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.9896 6.0506 4.9389 8.6228 4.3837 0.2347</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.7568 11.8987 -18.9649 6.3739 -6.8519 -17.1020 4.9297 4.1532 -7.0418 5.1744</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1485.6377 -126.4186 -78.8617 83.9208 32.6740 18.4147 -23.0181 8.4726 -21.5544 -234.8386 -221.2399 -35.2101 -18.1891 5.3045 8.0297</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="-2.75402"
                                 y3="0.912716"
                                 z3="0.75579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.494058"
                                 y3="-0.100142"
                                 z3="0.184904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.39249"
                                 y3="-0.845582"
                                 z3="-0.298837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.141493"
                                 y3="-0.127113"
                                 z3="0.145282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.131905"
                                 y3="-0.548524"
                                 z3="-0.103694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.690126"
                                 y3="-0.157674"
                                 z3="0.109282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.291651"
                                 y3="0.229175"
                                 z3="0.375517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.4239"
                                 y3="-1.883667"
                                 z3="0.097966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.413835"
                                 y3="-0.973513"
                                 z3="-1.403044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.307169"
                                 y3="0.803687"
                                 z3="0.710416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.351168"
                                 y3="-1.46867"
                                 z3="-0.661903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.619323"
                                 y3="-0.687981"
                                 z3="-0.219491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.030175"
                                 y3="1.160089"
                                 z3="0.941815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0523</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 6.355335 0.000000 2.461222 4.966693 0.000000 2.877371 3.635867 1.509448 0.000000 4.239617 2.421591 2.549293 1.364228 0.000000 1.252114 6.184914 1.524348 2.549070 3.847862 0.000000 5.105941 1.261177 3.896505 2.469846 1.476303 5.003862 0.000000 3.165709 5.232096 1.111782 2.175383 2.890573 2.140679 4.283276 0.000000 3.164573 5.231804 1.111798 2.175445 2.889588 2.140477 4.282566 1.755425 0.000000 2.449699 3.942385 2.217342 1.101460 2.135928 2.638951 2.682553 2.973896 2.974872 0.000000 4.953123 2.679912 2.836850 2.163183 1.098336 4.318043 2.200779 2.906996 2.905119 3.130008 0.000000 2.064499 7.149076 2.233813 3.541601 4.754685 1.119252 6.011226 2.519986 2.519227 3.749689 5.050841 0.000000 4.794198 2.074620 4.156510 2.647168 2.195299 4.971001 1.120564 4.680509 4.681007 2.375657 3.153305 6.056470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.4917435 0.9512176 0.8768455</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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1485 NPrTT= 7668 LenC2= 1416 LenP2D= 5380.</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= 82 RedAO= T EigKep= 3.09D-03 NBF= 82</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82</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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13.</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">-343.933430299860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.976342461763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042912161903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.050017503742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073675041980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.846903549213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.203113954530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.070073243495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223169694282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086320361539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016247118044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086595367348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275005809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086619225203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023857855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086621157533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001932329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681931585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060774052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681933391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681948125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681957491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681958447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681958456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.086681958458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-344.086681958</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.429605057483e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.319358498410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.750477288008e+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=6734554.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39732 IEndB=       39732 NGot=   939524096 MDV=   933692459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933692459 LenY=   933685294</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=   3403 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">-1.32450283e+00 -7.70972261e-01 -4.76151371e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007259327 0.059323785 0.035946082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071089522 -0.020758683 -0.012168219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360481 -0.009979765 -0.006078291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019208780 0.008579995 0.005098326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024323050 0.001237029 0.000924620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010022946 -0.050012246 -0.030281252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060546348 0.008695949 0.004908115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003099824 0.001753538 -0.001020100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144030 -0.000084243 0.002022309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003367983 0.001317838 0.000820787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268060 -0.004220608 -0.002570431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010160211 -0.005697910 -0.003526757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005477401 0.009845322 0.005924812</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071089522</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022278207</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-344.094914153526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095145702777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231549251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095093685600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052017177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095154714795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061029195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095155977396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001262601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095156706303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000728907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201450257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044743954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201454531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201464290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201471888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201472663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201472681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201472684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095201472686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-344.095201473</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.424828376186e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.310215618500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.707694108478e+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=6734554.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39732 IEndB=       39732 NGot=   939524096 MDV=   933692459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933692459 LenY=   933685294</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=   3403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="82">-18.793844 -18.765754 -10.016325 -9.989757 -9.950100 -9.947326 -9.930641 -0.985957 -0.954166 -0.766884 -0.701345 -0.593584 -0.527145 -0.525013 -0.465304 -0.436838 -0.421462 -0.406774 -0.386533 -0.359191 -0.357377 -0.347180 -0.344887 -0.260083 -0.233835 -0.208508 -0.111889 -0.098223 -0.009075 0.067735 0.077397 0.102822 0.112641 0.126875 0.141941 0.155977 0.180640 0.197643 0.230058 0.251973 0.256943 0.269526 0.283777 0.290917 0.297032 0.326576 0.354185 0.366317 0.375681 0.394741 0.399614 0.439621 0.474823 0.493587 0.525573 0.567196 0.604998 0.670032 0.680619 0.720827 0.729953 0.768822 0.795780 0.822972 0.824819 0.884884 0.949330 1.026149 1.027037 1.109961 1.218015 1.264742 1.304283 1.607331 1.661114 22.305998 22.416874 22.485428 22.587821 22.689414 41.469693 41.519636</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="82">29.117523 29.117572 15.956979 15.956837 15.956437 15.955114 15.954417 2.682169 2.673309 1.539413 1.597260 1.659605 1.436835 1.432147 1.214542 1.004444 1.585191 1.642673 1.954836 2.143678 1.579479 1.761007 1.370078 1.436498 2.249939 2.263437 1.783663 1.982096 1.604047 1.205763 1.180918 1.277993 1.301282 1.197466 1.365754 1.389134 1.440892 1.032434 1.637907 1.345910 1.785116 1.320189 1.094034 2.182712 1.118765 1.547567 1.531312 1.499295 2.388960 1.298020 1.430270 2.381463 2.522359 3.266654 2.523729 3.100518 2.103149 2.335030 2.685980 2.651068 2.572655 2.794777 2.639842 2.909796 2.585499 2.923104 3.020307 2.534714 2.725718 2.600444 2.666863 2.770612 2.851629 4.876911 5.028222 57.408566 57.402158 57.397323 57.387668 57.393969 105.847834 105.845002</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.424828376186D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT212.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T18:33:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.160841 -0.172562 -0.513741 -0.122680 -0.243696 -0.065377 -0.124077 0.256628 0.256624 0.270737 0.258407 0.183612 0.176966</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="21">-9.94733 -9.93064 -0.98596 -0.95417 -0.76688 -0.70134 -0.59358 -0.52714 -0.52501 -0.46530 -0.43684 -0.42146 -0.40677 -0.38653 -0.35919 -0.35738 -0.34718 -0.34489 -0.26008 -0.23383 -0.20851</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="56">-0.11189 -0.09822 -0.00907 0.06774 0.07740 0.10282 0.11264 0.12687 0.14194 0.15598 0.18064 0.19764 0.23006 0.25197 0.25694 0.26953 0.28378 0.29092 0.29703 0.32658 0.35418 0.36632 0.37568 0.39474 0.39961 0.43962 0.47482 0.49359 0.52557 0.56720 0.60500 0.67003 0.68062 0.72083 0.72995 0.76882 0.79578 0.82297 0.82482 0.88488 0.94933 1.02615 1.02704 1.10996 1.21802 1.26474 1.30428 1.60733 1.66111 22.30600 22.41687 22.48543 22.58782 22.68941 41.46969 41.51964</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="82">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="82">-18.79384 -18.76575 -10.01632 -9.98976 -9.95010 -9.94733 -9.93064 -0.98596 -0.95417 -0.76688 -0.70134 -0.59358 -0.52714 -0.52501 -0.46530 -0.43684 -0.42146 -0.40677 -0.38653 -0.35919 -0.35738 -0.34718 -0.34489 -0.26008 -0.23383 -0.20851 -0.11189 -0.09822 -0.00907 0.06774 0.07740 0.10282 0.11264 0.12687 0.14194 0.15598 0.18064 0.19764 0.23006 0.25197 0.25694 0.26953 0.28378 0.29092 0.29703 0.32658 0.35418 0.36632 0.37568 0.39474 0.39961 0.43962 0.47482 0.49359 0.52557 0.56720 0.60500 0.67003 0.68062 0.72083 0.72995 0.76882 0.79578 0.82297 0.82482 0.88488 0.94933 1.02615 1.02704 1.10996 1.21802 1.26474 1.30428 1.60733 1.66111 22.30600 22.41687 22.48543 22.58782 22.68941 41.46969 41.51964</array>
                        <matrix cols="82"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="82">0.58055 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.12086 0.00035 0.02053 -0.02610 -0.02686 -0.01551 0.03591 0.01456 -0.00004 -0.03541 0.00154 -0.04202 0.00020 0.00001 0.00002 0.01420 -0.00001 0.00153 0.00041 -0.00001 0.00001 0.00001 0.01485 -0.01669 -0.02533 0.00299 -0.00233 0.02305 -0.00004 0.01389 -0.03941 -0.00320 0.00008 -0.00487 -0.00002 0.00004 -0.01116 -0.00760 -0.00939 0.01164 -0.00015 -0.00297 0.00010 0.02323 0.01515 0.02430 0.02482 -0.01353 0.00052 -0.00342 -0.00369 0.00003 -0.00014 -0.00415 -0.00386 0.00549 0.00040 0.00266 0.00243 -0.00094 0.00071 -0.01739 0.01157 -0.00517 0.01697 0.04371 0.13458 -0.04673 -0.00288 -0.00475 0.00054 0.00191 0.00137 -1.72463 0.14355 0.45932 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.16082 0.00045 0.02753 -0.03501 -0.03605 -0.02080 0.04832 0.01954 -0.00006 -0.04732 0.00206 -0.05596 0.00027 0.00002 0.00003 0.01890 -0.00001 0.00213 0.00055 -0.00002 0.00002 0.00002 0.01963 -0.02203 -0.03421 0.00421 -0.00329 0.03037 -0.00005 0.01835 -0.05166 -0.00474 0.00011 -0.00628 -0.00003 0.00006 -0.01578 -0.00941 -0.01374 0.01603 -0.00021 -0.00465 0.00013 0.03088 0.02187 0.03297 0.03580 -0.01680 0.00074 -0.00320 -0.00364 0.00002 -0.00025 -0.00710 -0.00673 0.00895 0.00088 0.00439 0.00484 -0.00096 0.00115 -0.02812 0.01877 -0.00836 0.02852 0.07267 0.22510 -0.07812 0.00082 0.00157 -0.00007 -0.00057 -0.00030 1.87858 -0.15661 0.00855 -0.00002 0.00016 0.00002 -0.00022 0.00007 0.00002 0.47022 -0.00109 -0.08339 0.10583 0.10881 0.06227 -0.14770 -0.05878 0.00018 0.13852 -0.00674 0.16083 -0.00066 -0.00004 -0.00008 -0.05452 0.00004 -0.00798 -0.00181 0.00008 -0.00008 -0.00005 -0.04535 0.05080 0.10266 -0.01556 0.01594 -0.07203 0.00003 -0.04360 0.11453 0.02548 -0.00029 0.01029 0.00012 -0.00017 0.06067 0.00652 0.06701 -0.05379 0.00099 0.02923 -0.00023 -0.07564 -0.09814 -0.09851 -0.16194 0.01090 -0.00196 -0.02614 -0.02225 0.00051 0.00227 0.06084 0.06019 -0.06710 -0.01373 -0.03368 -0.05795 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-0.00022 -0.00019 0.00046 0.03060 0.01827 0.03712 -0.07700 0.16680 0.02160 -0.10299 -0.00017 -0.11380 0.05217 0.06021 0.10436 -0.00179 -0.00006 0.02962 0.00012 0.02048 -0.15775 -0.00023 -0.00009 -0.00054 -0.01451 0.05380 -0.04429 0.05963 0.06237 -0.05893 -0.00003 -0.05809 -0.06043 -0.00405 0.00105 -0.10306 0.00076 0.00013 0.00372 -0.07571 -0.12192 -0.11346 0.00097 0.12852 -0.00114 -0.08971 -0.04579 0.01518 0.04446 -0.03173 0.00054 -0.05306 0.02515 -0.00008 -0.00281 -0.09187 -0.06961 -0.17065 0.30131 -0.23140 -0.12860 -0.07754 -0.02455 0.60334 0.92029 0.87818 0.00676 0.09583 0.13572 0.34581 0.02575 0.00062 0.00511 0.00566 -0.00162 0.00284 0.01876 0.00003 0.00121 0.00048 0.00161 0.00174 0.00083 -0.00028 -0.00117 -0.01448 -0.00424 0.00595 -0.01821 0.06555 0.01551 -0.04506 -0.00002 -0.02609 0.03748 0.02668 0.14981 -0.00287 -0.00042 0.01972 0.00050 0.04521 -0.29844 -0.00083 -0.00028 -0.00250 0.08937 0.34712 -0.59198 0.44882 0.34841 -0.73889 0.00097 -0.28311 -0.32321 -0.76825 0.00628 -0.68057 0.00370 0.00114 0.03644 -0.78898 -1.24985 0.04445 0.01325 1.53115 -0.01827 -2.01433 -0.17873 1.44069 -0.29395 -0.22198 -0.36886 0.10192 -0.32984 0.00588 -0.06083 -1.37831 0.37141 -0.98109 -1.43205 0.08331 0.27624 -0.08908 0.05817 -1.51623 -1.96137 -2.11729 0.49622 -0.74550 -0.52016 -1.56466 -0.09563 0.00640 -0.01860 -0.03677 0.06462 -0.01554 -0.12642</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="82">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="82">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="82">1.13258 0.85912 0.98285 0.86448 1.35697 1.03326 0.96348 0.45082 0.23936 0.30656 1.13258 0.85911 0.98204 0.86026 1.09217 1.22152 1.03734 0.23706 0.40907 0.37309 1.17422 0.81420 0.73047 0.65590 0.87204 0.91336 0.92098 0.06670 0.16343 0.19112 1.17451 0.81409 0.76728 0.49061 0.91753 0.87905 0.75890 -0.01779 0.13153 0.19372 1.17444 0.81408 0.76090 0.50908 0.91830 0.88395 0.80327 0.00386 0.15975 0.20515 1.17470 0.81403 0.80020 0.46698 0.95708 0.80447 0.69460 0.13267 0.07275 0.13033 1.17466 0.81405 0.80145 0.45049 0.86767 0.87403 0.73909 0.06159 0.15039 0.16643 0.49825 0.24208 0.49824 0.24205 0.50542 0.23553 0.51029 0.23056 0.51027 0.30839 0.51062 0.32226</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.189503 -0.204246 -0.502415 -0.109440 -0.232776 -0.047815 -0.099842 0.259670 0.259703 0.259053 0.259154 0.181340 0.167117</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.43480518e+00 -9.01517498e-01 -5.54641858e-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">-3.6469 -2.2914 -1.4098</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5319</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.2903 -39.5740 -40.9118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5673 4.2576 0.3146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.0316 6.6847 5.3469 8.5673 4.2576 0.3146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.9818 10.2691 -19.8990 5.9641 -11.0102 -20.0479 4.2030 3.6480 -7.6116 5.3447</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1557.3595 -130.4415 -81.4774 80.9076 28.4872 18.5596 -24.2359 7.9466 -22.9032 -243.1611 -230.6123 -36.3470 -19.1761 5.0823 8.1339</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">-344.0952015</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.852E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.002E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.9452099,4.9699153,3.9752946,6.3696068,3.1653843,0.2338961</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4348052 -0.9015175 -0.5546419</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="-2.7540205"
                        y3="0.91271589"
                        z3="0.75578977">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002168 0.000017314 0.000102371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000112015 0.000039303 -0.000150038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020506 0.000006193 0.000106468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000044393 0.000005857 -0.000005329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000104600 0.000085406 -0.000107602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018444 0.000061445 -0.000238822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000155173 -0.000201679 0.000376632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011669 -0.000024913 -0.000011595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003923 -0.000024119 0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008204 0.000007792 -0.000003754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023430 -0.000018832 -0.000013847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002001 -0.000037339 0.000072571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007340 0.000083572 -0.000128545</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.49405842"
                        y3="-0.10014225"
                        z3="0.18490389"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3924899"
                        y3="-0.84558222"
                        z3="-0.29883733"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14149299"
                        y3="-0.12711261"
                        z3="0.14528164"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.13190506"
                        y3="-0.54852429"
                        z3="-0.10369417"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.69012577"
                        y3="-0.15767432"
                        z3="0.10928208"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29165118"
                        y3="0.2291752"
                        z3="0.37551732"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.42389964"
                        y3="-1.88366724"
                        z3="0.09796641"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.41383506"
                        y3="-0.97351269"
                        z3="-1.40304439"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.30716931"
                        y3="0.80368714"
                        z3="0.71041643"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3511684"
                        y3="-1.46866987"
                        z3="-0.66190334"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.61932339"
                        y3="-0.68798149"
                        z3="-0.21949125"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.03017549"
                        y3="1.16008876"
                        z3="0.94181495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0523</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192727</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H6O2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-2.75402"
                        y3="0.91272"
                        z3="0.75579"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.49406"
                        y3="-0.10014"
                        z3="0.1849"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.39249"
                        y3="-0.84558"
                        z3="-0.29884"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14149"
                        y3="-0.12711"
                        z3="0.14528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.13191"
                        y3="-0.54852"
                        z3="-0.10369"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.69013"
                        y3="-0.15767"
                        z3="0.10928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29165"
                        y3="0.22918"
                        z3="0.37552"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.4239"
                        y3="-1.88367"
                        z3="0.09797"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.41384"
                        y3="-0.97351"
                        z3="-1.40304"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.30717"
                        y3="0.80369"
                        z3="0.71042"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.35117"
                        y3="-1.46867"
                        z3="-0.6619"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.61932"
                        y3="-0.68798"
                        z3="-0.21949"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.03017"
                        y3="1.16009"
                        z3="0.94182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0523</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/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/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-30242.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=000192727-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192727</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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">0.000377 0.000100 0.005530 0.002326</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">-9.578957e-07</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">252.8681974343</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="-2.75402"
                                 y3="0.912716"
                                 z3="0.75579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.494058"
                                 y3="-0.100142"
                                 z3="0.184904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.39249"
                                 y3="-0.845582"
                                 z3="-0.298837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.141493"
                                 y3="-0.127113"
                                 z3="0.145282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.131905"
                                 y3="-0.548524"
                                 z3="-0.103694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.690126"
                                 y3="-0.157674"
                                 z3="0.109282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.291651"
                                 y3="0.229175"
                                 z3="0.375517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.4239"
                                 y3="-1.883667"
                                 z3="0.097966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.413835"
                                 y3="-0.973513"
                                 z3="-1.403044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.307169"
                                 y3="0.803687"
                                 z3="0.710416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.351168"
                                 y3="-1.46867"
                                 z3="-0.661903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.619323"
                                 y3="-0.687981"
                                 z3="-0.219491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.030175"
                                 y3="1.160089"
                                 z3="0.941815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0523</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 6.355334 0.000000 2.461222 4.966693 0.000000 2.877371 3.635867 1.509448 0.000000 4.239617 2.421591 2.549293 1.364228 0.000000 1.252114 6.184914 1.524348 2.549070 3.847862 0.000000 5.105941 1.261176 3.896505 2.469846 1.476303 5.003862 0.000000 3.165708 5.232096 1.111782 2.175382 2.890573 2.140679 4.283276 0.000000 3.164573 5.231804 1.111798 2.175445 2.889588 2.140477 4.282565 1.755424 0.000000 2.449699 3.942385 2.217341 1.101460 2.135927 2.638951 2.682552 2.973896 2.974872 0.000000 4.953122 2.679912 2.836849 2.163183 1.098336 4.318043 2.200779 2.906996 2.905118 3.130008 0.000000 2.064498 7.149075 2.233813 3.541600 4.754685 1.119252 6.011225 2.519985 2.519227 3.749689 5.050840 0.000000 4.794197 2.074620 4.156509 2.647167 2.195299 4.971001 1.120564 4.680509 4.681007 2.375657 3.153306 6.056469 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H6O2</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="2.745481"
                                 y3="-1.091068"
                                 z3="-0.000907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.535598"
                                 y3="-0.122398"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.321282"
                                 y3="0.916236"
                                 z3="0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.096929"
                                 y3="0.033403"
                                 z3="0.000941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.19098"
                                 y3="0.483298"
                                 z3="-0.000861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.643009"
                                 y3="0.156845"
                                 z3="0.000482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.321997"
                                 y3="-0.465528"
                                 z3="-0.000616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.326632"
                                 y3="1.598929"
                                 z3="0.878009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.326567"
                                 y3="1.598344"
                                 z3="-0.877415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.29613"
                                 y3="-1.049893"
                                 z3="0.002871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.443352"
                                 y3="1.552244"
                                 z3="-0.002694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.552526"
                                 y3="0.80915"
                                 z3="-0.00061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.027027"
                                 y3="-1.546566"
                                 z3="0.002795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0523</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.4917458 0.9512178 0.8768456</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= 1485 NPrTT= 7668 LenC2= 1416 LenP2D= 5380.</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= 82 RedAO= T EigKep= 3.09D-03 NBF= 82</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82</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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13.</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">-343.940699940260</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.976605989514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035906049253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.055498518384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078892528871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.796508767604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.258989750780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.073513819739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277005052135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.094591034595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021077214855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095063780741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472746146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095115241794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051461053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095118674466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003432672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206465788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087791322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206456711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206505032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206520415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206521379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206521793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206521810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-344.095206521818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-344.095206522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.424828144458e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.310215614603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.707693962012e+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=6734690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39868 IEndB=       39868 NGot=   939524096 MDV=   933692323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933692323 LenY=   933685158</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=   3403 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 939523880 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=6711363.</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= 3403 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 2.47D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 1.28D+02 3.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 5.54D-01 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 3.76D-04 2.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 2.35D-08 2.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 5.94D-12 3.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 5.16D-16 3.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 186 with 42 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 60.61 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">96.543 -0.113 55.614 0.015 -0.011 29.662</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">194.691 -13.600 106.042 0.042 -0.002 43.684</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">PT161.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T18:34:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-18.79384 -18.76575 -10.01633 -9.98976 -9.95010 -9.94733 -9.93065 -0.98596 -0.95417 -0.76689 -0.70135 -0.59359 -0.52715 -0.52501 -0.46530 -0.43684 -0.42146 -0.40678 -0.38653 -0.35919 -0.35738 -0.34718 -0.34489 -0.26009 -0.23383 -0.20851</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="56">-0.11189 -0.09823 -0.00908 0.06773 0.07740 0.10282 0.11264 0.12687 0.14194 0.15598 0.18064 0.19765 0.23005 0.25195 0.25694 0.26953 0.28377 0.29092 0.29702 0.32656 0.35417 0.36631 0.37568 0.39473 0.39961 0.43962 0.47484 0.49359 0.52559 0.56720 0.60500 0.67004 0.68062 0.72082 0.72995 0.76883 0.79578 0.82297 0.82483 0.88489 0.94932 1.02614 1.02703 1.10995 1.21801 1.26472 1.30426 1.60733 1.66111 22.30599 22.41687 22.48543 22.58782 22.68941 41.46969 41.51964</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.189490 -0.204239 -0.502364 -0.109447 -0.232802 -0.047861 -0.099850 0.259664 0.259698 0.259020 0.259177 0.181358 0.167135</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.189490 -0.204239 0.016998 0.149573 0.026375 0.133497 0.067285</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40147174e+00 1.10224941e+00 9.51938219e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.65427101e+01 -1.12723522e-01 5.56136515e+01 1.51501006e-02 -1.12007388e-02 2.96615382e+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">-18.8535 -7.0930 -0.0008 -0.0005 -0.0005 8.6527 13.3383 112.0837 129.7244</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">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="33">-15.1132 112.0804 129.7216 139.0710 251.1524 295.0706 409.3725 514.8827 654.0479 712.2263 836.9822 897.3850 978.7796 993.1967 1029.4488 1095.9791 1131.5394 1180.3339 1213.5375 1280.4528 1314.0955 1377.7983 1384.2811 1402.7507 1605.7107 1648.6584 1658.1381 2872.9526 2891.7263 2958.4374 2994.7853 3093.0857 3122.8737</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">2.2309 6.8456 2.8641 2.5493 7.5428 2.0694 4.0126 5.6224 1.3139 4.7294 1.3831 2.9910 1.7869 1.3171 1.4666 2.5978 3.4270 1.1958 1.3148 1.3561 1.6752 1.2043 1.2481 1.0972 7.9963 7.5658 5.9581 1.0855 1.0854 1.0631 1.0951 1.0907 1.0922</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0003 0.0507 0.0284 0.0291 0.2803 0.1062 0.3962 0.8782 0.3311 1.4135 0.5709 1.4191 1.0086 0.7655 0.9158 1.8385 2.5853 0.9815 1.1408 1.3100 1.7044 1.3470 1.4091 1.2720 12.1471 12.1162 9.6516 5.2789 5.3473 5.4820 5.7865 6.1480 6.2757</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">6.6540 10.3439 2.7233 4.9546 6.0855 14.1266 5.3763 20.8195 7.5727 4.0671 1.5318 28.9528 1.4762 34.0208 32.3119 5.5586 102.4219 0.7838 14.4342 4.0367 7.2705 8.1820 8.6837 36.8839 155.9437 156.3946 72.0905 99.7912 132.1335 20.3523 3.6569 10.3495 9.2766</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.09 0.13 -0.10 0.18 -0.13 0.10 0.18 0.00 0.00 0.55 0.00 0.00 -0.43 0.00 0.00 -0.31 0.00 0.00 0.44 0.35 0.14 0.00 -0.10 0.29 0.00 -0.10 -0.16 0.00 -0.03 -0.28 0.00 -0.01 -0.21 0.00 0.05 0.11 0.00 -0.18 0.00 0.00 -0.21 -0.15 0.00 -0.21 -0.16 0.00 -0.01 -0.27 0.00 0.12 -0.18 0.00 -0.11 0.33 0.00 -0.43 -0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.27 0.00 0.00 0.21 0.00 0.00 0.02 -0.10 0.08 -0.03 0.10 -0.08 -0.03 0.00 0.00 0.23 0.00 0.00 -0.55 0.00 0.00 0.65 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.13 0.06 -0.32 0.38 -0.06 0.32 0.38 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.48 0.00 0.00 -0.33 0.39 -0.09 0.00 -0.18 -0.23 0.00 0.04 -0.13 0.00 -0.19 0.17 0.00 -0.16 0.31 0.00 0.09 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-0.03 0.00 -0.16 0.07 0.00 0.31 0.13 0.00 0.02 -0.10 0.00 0.02 -0.21 -0.02 0.02 -0.21 0.03 -0.51 -0.09 0.00 -0.40 0.01 0.00 0.39 0.03 0.00 0.02 -0.10 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.04 -0.29 0.03 0.00 0.29 -0.03 0.00 0.00 0.00 0.51 0.00 0.00 -0.48 0.00 0.00 -0.43 0.00 0.00 -0.35 0.02 -0.10 0.00 0.03 0.00 0.00 -0.16 0.23 0.00 -0.09 -0.11 0.00 -0.06 -0.01 0.00 0.24 -0.03 0.00 0.03 0.04 0.00 -0.48 0.18 0.04 -0.48 0.18 -0.04 -0.02 -0.09 0.00 0.04 0.02 0.00 0.42 -0.29 0.00 0.10 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 -0.22 -0.08 -0.07 0.03 0.08 0.07 0.03 0.00 0.00 -0.10 0.00 0.00 -0.37 0.00 0.00 -0.15 0.00 0.00 0.86 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 0.02 0.19 0.20 -0.07 -0.19 -0.19 -0.07 0.00 0.00 -0.39 0.00 0.00 -0.69 0.00 0.00 0.40 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 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0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.01 0.00 0.02 -0.10 0.00 -0.03 0.13 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 0.13 -0.02 0.00 0.13 -0.02 0.00 0.82 0.03 0.00 -0.51 0.03 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.20 -0.02 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.09 0.01 0.00 -0.01 -0.02 0.00 -0.51 0.03 -0.04 -0.51 0.03 0.04 0.38 0.07 0.00 0.27 0.09 0.00 0.03 -0.19 0.00 0.37 0.08 0.00 0.02 0.07 0.00 0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.04 0.00 0.03 -0.12 0.06 0.03 -0.12 -0.06 0.11 0.04 0.00 0.04 0.01 0.00 0.42 -0.70 0.00 -0.51 -0.08 0.00 -0.01 -0.05 0.00 0.07 -0.05 0.00 0.06 -0.01 0.00 -0.04 -0.01 0.00 -0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.06 0.00 -0.13 0.17 -0.13 -0.13 0.17 0.13 0.18 0.03 0.00 0.08 0.04 0.00 -0.25 0.39 0.00 -0.77 -0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 0.08 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.07 -0.52 0.43 -0.07 -0.52 -0.43 0.07 0.01 0.00 0.02 0.01 0.00 -0.15 0.22 0.00 -0.10 -0.01 0.00 0.00 -0.01 0.00 0.38 -0.09 0.00 -0.06 -0.01 0.00 0.21 -0.01 0.00 -0.07 0.03 0.00 0.00 0.02 0.00 -0.60 0.10 0.00 0.05 0.00 -0.02 0.05 0.00 0.02 -0.17 -0.10 0.00 -0.20 0.05 0.00 0.03 -0.02 0.00 0.46 0.35 0.00 -0.03 0.34 0.00 -0.01 0.01 0.00 -0.05 0.04 0.00 0.26 -0.05 0.00 -0.25 0.05 0.00 0.10 -0.53 0.00 0.08 0.00 0.00 -0.13 0.15 -0.09 -0.13 0.15 0.09 -0.16 -0.16 0.00 0.17 0.18 0.00 -0.41 0.19 0.00 -0.17 -0.06 0.00 0.02 -0.17 0.00 -0.04 0.01 0.00 -0.08 -0.03 0.00 0.39 -0.04 0.00 -0.39 0.04 0.00 -0.05 0.26 0.00 0.15 0.00 0.00 0.15 -0.08 0.04 0.16 -0.08 -0.04 -0.37 -0.21 0.00 0.33 0.26 0.00 0.21 -0.13 0.00 -0.27 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.24 -0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.09 -0.01 -0.06 0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.81 0.56 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.41 0.57 0.00 0.41 -0.57 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.45 0.55 0.01 -0.44 0.55 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.17 0.98 0.00 0.02 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 -0.22 0.96 0.00 0.00 0.00 0.00 0.00 0.02 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">98.03678</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">172.01534 1897.29549 2058.21997</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99987 0.01597 -1.0E-5 -0.01597 0.99987 -2.3E-4 0.0 2.3E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.50352 0.04565 0.04208</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.49175 0.95122 0.87685</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">252295.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="32">161.26 186.64 200.09 361.35 424.54 588.99 740.80 941.03 1024.73 1204.23 1291.14 1408.24 1428.99 1481.15 1576.87 1628.03 1698.24 1746.01 1842.28 1890.69 1982.34 1991.67 2018.24 2310.26 2372.05 2385.69 4133.53 4160.54 4256.53 4308.82 4450.25 4493.11</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.096094</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.103015</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.103959</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.064539</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-343.999112</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-343.992191</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-343.991247</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-344.030668</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">64.643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">23.524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">82.967</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.659</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">27.998</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">62.866</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">17.562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">15.310</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.233</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.950</scalar>
                        </list>
                        <list>
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            </module>
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                        x3="-2.75402"
                        y3="0.912716"
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                     </property>
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                     </property>
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                     </property>
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                        id="a2"
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                        id="a3"
                        x3="-1.39249"
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                        y3="-0.127113"
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                        x3="1.131905"
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                        y3="0.229175"
                        z3="0.375517"/>
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                        z3="-1.403044"/>
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                        id="a10"
                        x3="-0.307169"
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                        z3="0.710416"/>
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                        id="a11"
                        x3="1.351168"
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                        id="a12"
                        x3="-3.619323"
                        y3="-0.687981"
                        z3="-0.219491"/>
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                        id="a13"
                        x3="2.030175"
                        y3="1.160089"
                        z3="0.941815"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0523</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:13O1O1CC3C3C3C3HHHHHH/rB:;;s3;s4;s1s3;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
