<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000093917</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.9553"
                        y3="0.8401"
                        z3="-0.6643"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2020"
                        y3="1.5521"
                        z3="0.0339"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5031"
                        y3="-0.2939"
                        z3="1.2915"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5426"
                        y3="-0.3259"
                        z3="-0.0698"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.0453"
                        y3="-2.4535"
                        z3="1.0676"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5109"
                        y3="-1.0109"
                        z3="-0.8171"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5803"
                        y3="-0.1513"
                        z3="-1.4667"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3714"
                        y3="-0.1440"
                        z3="0.0844"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5713"
                        y3="0.3247"
                        z3="-0.4325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1337"
                        y3="-2.2000"
                        z3="-0.1292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7848"
                        y3="1.7552"
                        z3="0.0585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0502"
                        y3="2.1074"
                        z3="1.0437"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1689"
                        y3="-1.4284"
                        z3="-1.5891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.1730"
                        y3="0.7106"
                        z3="-2.0076"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1404"
                        y3="-0.7347"
                        z3="-2.2082"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7042"
                        y3="-2.8711"
                        z3="-0.7956"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1939"
                        y3="2.2884"
                        z3="0.8094"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.1881"
                        y3="2.4820"
                        z3="-0.6515"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.6175"
                        y3="1.2226"
                        z3="0.5276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.0603"
                        y3="1.4609"
                        z3="1.9264"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0630"
                        y3="2.2462"
                        z3="0.6537"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.6466"
                        y3="3.0828"
                        z3="1.3280"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07189999999997</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/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/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-10514.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=000093917.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000093917</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 4 5 6 6 6 6 7 7 7 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 11 9 12 8 9 10 7 8 10 13 9 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.3675 1.4311 1.364 1.4309 1.2235 1.224 1.2265 1.5335 1.5181 1.5175 1.0969 1.5094 1.0961 1.0972 1.1045 1.0942 1.0932 1.0941 1.0942 1.0941 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">8 9 7 7 7 8 8 10 6 6 6 9 9 14 1 1 3 2 2 4 5 5 6 1 1 1 17 17 18 2 2 2 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 12 8 10 13 10 13 13 9 14 15 14 15 15 3 6 6 4 7 7 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">115.541 115.4697 109.5599 109.209 110.0028 114.7749 107.1729 105.9981 110.7151 112.6698 110.577 109.5195 107.1917 105.9207 125.6188 109.1385 125.2348 126.2868 109.8958 123.8076 125.0067 120.0241 114.9626 110.1935 108.1167 110.2685 108.7211 110.7304 108.7434 110.2115 110.2667 108.1155 110.73 108.7107 108.7386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">11 11 8 8 8 12 12 9 9 9 8 8 8 10 10 10 13 13 13 7 7 10 10 13 13 7 7 8 8 13 13 6 6 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 8 11 11 11 9 9 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">3 6 17 18 19 4 7 20 21 22 9 14 15 9 14 15 9 14 15 1 3 1 3 1 3 5 16 5 16 5 16 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">0.0037 179.0231 -61.4693 179.8352 61.0695 0.0105 -178.8852 61.2958 -61.2535 179.9884 -67.7849 55.2458 173.5621 58.7083 -178.261 -59.9447 174.6478 -62.3215 55.9948 -60.2858 118.7383 176.4473 -4.5287 59.0385 -121.9375 -120.4274 60.5139 3.0271 -176.0317 121.1012 -57.9576 93.033 -85.8958 -31.8042 149.267 -146.2809 34.7903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4077 LenP2D= 14233.</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= 140 RedAO= T EigKep= 3.35D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 19 out of a maximum of 103</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00140 0.00333 0.00409 0.00995 0.01109 0.01282 0.02113 0.02226 0.03789 0.04037 0.04114 0.04463 0.04912 0.05311 0.05463 0.06045 0.08741 0.10087 0.10328 0.10742 0.10780 0.12768 0.14843 0.15610 0.15948 0.16011 0.16036 0.16103 0.16320 0.19363 0.20409 0.21821 0.22558 0.23570 0.24302 0.24685 0.25519 0.25762 0.27073 0.30331 0.30670 0.31721 0.32801 0.33359 0.34037 0.34111 0.34284 0.34336 0.34341 0.34375 0.34449 0.34550 0.34787 0.38822 0.40977 0.48276 0.51231 0.91256 0.92995 0.94208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.70257562D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00214826 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">2.61952 2.80611 2.61643 2.80808 2.36626 2.37054 2.35442 2.91825 2.87996 2.93810 2.09690 2.87588 2.08081 2.09387 2.11285 2.08411 2.07559 2.08289 2.08301 2.08390 2.07578 2.02187 2.01791 1.95054 1.94678 1.90495 1.94553 1.88335 1.82707 1.94172 1.94522 1.90716 1.91434 1.87991 1.87302 2.16593 1.92662 2.19056 2.16029 1.94766 2.17434 2.18421 2.12731 1.96922 1.92444 1.82774 1.91373 1.94437 1.91195 1.94020 1.91271 1.92504 1.82766 1.91000 1.94257 1.94455 0.09995 -3.02940 -1.03609 -3.12959 1.07048 0.04957 -3.13561 1.08741 -1.01646 -3.11043 -1.20391 0.93868 3.00580 0.98717 3.12976 -1.08631 2.99750 -1.14309 0.92402 -2.69933 0.45472 1.39209 -1.73704 -0.60483 2.54922 -2.59508 0.62072 -0.40123 2.81456 1.63034 -1.43705 2.55338 -0.63222 0.39312 -2.79247 -1.64006 1.45753</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">0.00003 0.00003 0.00007 0.00001 -0.00008 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">0.00011 -0.00006 0.00020 0.00002 -0.00004 -0.00006 0.00006 -0.00002 0.00006 -0.00013 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00015 0.00024 0.00006 0.00002 -0.00007 -0.00010 0.00012 -0.00015 0.00037 -0.00022 0.00003 -0.00014 0.00001 -0.00011 0.00010 -0.00013 -0.00022 0.00035 -0.00005 -0.00008 0.00012 0.00005 -0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00005 -0.00008 0.00001 -0.00005 0.00007 0.00001 -0.00004 -0.00030 0.00053 0.00048 0.00052 -0.00040 -0.00039 -0.00183 -0.00175 -0.00172 -0.00068 -0.00099 -0.00102 -0.00058 -0.00089 -0.00093 -0.00054 -0.00085 -0.00088 0.00027 0.00002 0.00006 -0.00020 0.00021 -0.00005 -0.00080 -0.00062 -0.00080 -0.00062 -0.00093 -0.00075 0.00242 0.00241 0.00268 0.00268 0.00296 0.00295</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">0.00006 0.00009 0.00013 0.00001 -0.00008 -0.00005 -0.00002 -0.00010 0.00008 0.00004 0.00000 0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00008 0.00007 -0.00004 0.00003 0.00008 -0.00015 0.00000 0.00009 0.00006 -0.00001 -0.00003 -0.00010 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00011 0.00008 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00006 -0.00001 0.00000 -0.00005 0.00018 -0.00001 -0.00012 -0.00002 0.00003 -0.00006 -0.00008 -0.00026 0.00058 0.00059 0.00058 0.00022 0.00037 -0.00208 -0.00216 -0.00202 -0.00049 -0.00042 -0.00042 -0.00036 -0.00029 -0.00029 -0.00036 -0.00029 -0.00029 0.00077 0.00058 0.00071 0.00052 0.00075 0.00056 -0.00038 -0.00043 -0.00025 -0.00031 -0.00039 -0.00045 -0.00045 -0.00029 -0.00057 -0.00041 -0.00047 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">0.00017 0.00003 0.00033 0.00004 -0.00012 -0.00011 0.00005 -0.00012 0.00014 -0.00009 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00011 -0.00007 0.00020 0.00008 0.00010 -0.00022 -0.00010 0.00021 -0.00009 0.00036 -0.00025 -0.00007 -0.00016 -0.00001 -0.00007 0.00008 -0.00009 -0.00033 0.00043 -0.00004 -0.00009 0.00012 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00023 -0.00010 -0.00010 -0.00007 0.00010 -0.00005 -0.00012 -0.00056 0.00111 0.00107 0.00110 -0.00018 -0.00002 -0.00391 -0.00391 -0.00374 -0.00117 -0.00141 -0.00144 -0.00094 -0.00118 -0.00121 -0.00090 -0.00114 -0.00117 0.00105 0.00060 0.00077 0.00032 0.00097 0.00051 -0.00118 -0.00106 -0.00105 -0.00093 -0.00132 -0.00120 0.00197 0.00212 0.00212 0.00227 0.00249 0.00264</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">2.61970 2.80613 2.61676 2.80812 2.36614 2.37042 2.35447 2.91814 2.88009 2.93801 2.09691 2.87589 2.08083 2.09387 2.11286 2.08410 2.07559 2.08291 2.08301 2.08393 2.07576 2.02186 2.01780 1.95047 1.94698 1.90504 1.94563 1.88313 1.82697 1.94194 1.94513 1.90752 1.91409 1.87984 1.87286 2.16593 1.92655 2.19064 2.16020 1.94733 2.17476 2.18417 2.12722 1.96934 1.92444 1.82776 1.91374 1.94440 1.91193 1.94016 1.91294 1.92494 1.82755 1.90993 1.94267 1.94450 0.09983 -3.02996 -1.03498 -3.12852 1.07158 0.04939 -3.13563 1.08349 -1.02037 -3.11417 -1.20508 0.93727 3.00436 0.98623 3.12858 -1.08753 2.99660 -1.14423 0.92285 -2.69828 0.45532 1.39286 -1.73672 -0.60387 2.54973 -2.59625 0.61966 -0.40228 2.81364 1.62902 -1.43825 2.55535 -0.63010 0.39524 -2.79021 -1.63757 1.46016</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">0.000082 0.000017 0.007942 0.002148</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.902709e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 4 5 6 6 6 6 7 7 7 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 11 9 12 8 9 10 7 8 10 13 9 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.3862 1.4849 1.3846 1.486 1.2522 1.2544 1.2459 1.5443 1.524 1.5548 1.1096 1.5219 1.1011 1.108 1.1181 1.1029 1.0984 1.1022 1.1023 1.1028 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">8 9 7 7 7 8 8 10 6 6 6 9 9 14 1 1 3 2 2 4 5 5 6 1 1 1 17 17 18 2 2 2 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 12 8 10 13 10 13 13 9 14 15 14 15 15 3 6 6 4 7 7 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">115.8444 115.6177 111.758 111.5425 109.1458 111.4709 107.9081 104.6834 111.2526 111.4529 109.2725 109.6836 107.7107 107.3163 124.0988 110.3873 125.5097 123.7757 111.5929 124.5803 125.1463 121.8857 112.828 110.2624 104.7217 109.6487 111.4043 109.5466 111.1651 109.5904 110.2964 104.7169 109.4348 111.3009 111.4145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">11 11 8 8 8 12 12 9 9 9 8 8 8 10 10 10 13 13 13 7 7 10 10 13 13 7 7 8 8 13 13 6 6 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 8 11 11 11 9 9 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">3 6 17 18 19 4 7 20 21 22 9 14 15 9 14 15 9 14 15 1 3 1 3 1 3 5 16 5 16 5 16 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">5.7266 -173.5718 -59.3635 -179.3121 61.3338 2.8402 -179.6572 62.3038 -58.2391 -178.2145 -68.9789 53.7826 172.2194 56.5606 179.322 -62.2412 171.7444 -65.4942 52.9426 -154.6601 26.0537 79.761 -99.5252 -34.6544 146.0594 -148.6869 35.5644 -22.9887 161.2626 93.4117 -82.337 146.2979 -36.2235 22.5244 -159.997 -93.9684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.9553"
                                 y3="0.8401"
                                 z3="-0.6643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.2020"
                                 y3="1.5521"
                                 z3="0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.5031"
                                 y3="-0.2939"
                                 z3="1.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.5426"
                                 y3="-0.3259"
                                 z3="-0.0698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.0453"
                                 y3="-2.4535"
                                 z3="1.0676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5109"
                                 y3="-1.0109"
                                 z3="-0.8171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5803"
                                 y3="-0.1513"
                                 z3="-1.4667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3714"
                                 y3="-0.1440"
                                 z3="0.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5713"
                                 y3="0.3247"
                                 z3="-0.4325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1337"
                                 y3="-2.2000"
                                 z3="-0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7848"
                                 y3="1.7552"
                                 z3="0.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0502"
                                 y3="2.1074"
                                 z3="1.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1689"
                                 y3="-1.4284"
                                 z3="-1.5891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.1730"
                                 y3="0.7106"
                                 z3="-2.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1404"
                                 y3="-0.7347"
                                 z3="-2.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.7042"
                                 y3="-2.8711"
                                 z3="-0.7956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1939"
                                 y3="2.2884"
                                 z3="0.8094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.1881"
                                 y3="2.4820"
                                 z3="-0.6515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.6175"
                                 y3="1.2226"
                                 z3="0.5276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.0603"
                                 y3="1.4609"
                                 z3="1.9264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0630"
                                 y3="2.2462"
                                 z3="0.6537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.6466"
                                 y3="3.0828"
                                 z3="1.3280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0677475 0.8480263 0.6107229</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.07640 -0.05542 -0.04542 0.04565 0.05998 0.08565 0.09271 0.10641 0.11577 0.12305 0.13334 0.14586 0.15299 0.16443 0.16927 0.17515 0.17779 0.18344 0.18915 0.20481 0.21469 0.22648 0.23400 0.23981 0.24833 0.27154 0.28349 0.30053 0.30831 0.32716 0.33018 0.34789 0.35527 0.36080 0.38264 0.40467 0.41544 0.43356 0.44235 0.45539 0.49040 0.50345 0.52903 0.54237 0.54694 0.55897 0.63031 0.65458 0.66712 0.67519 0.70780 0.73223 0.74304 0.76546 0.81931 0.83471 0.83580 0.84067 0.85057 0.88494 0.89870 0.92500 0.97130 0.97962 1.02057 1.03359 1.04585 1.05514 1.06070 1.06804 1.09397 1.10857 1.11997 1.14382 1.19583 1.32239 1.38939 1.61849 1.66994 1.69493 1.72892 1.75075 22.33654 22.46958 22.49308 22.50801 22.51155 22.59875 22.64926 41.48735 41.50056 41.52792 41.53819 41.55209</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13230 0.85935 0.94691 0.87492 1.16538 1.08557 1.20488 0.34149 0.23982 0.39163 1.13233 0.85932 0.95153 0.86653 1.20883 1.09292 1.14861 0.40161 0.24389 0.31991 1.13252 0.85912 0.97996 0.84215 1.11778 1.20285 1.06736 0.38131 0.39539 0.19425 1.13250 0.85917 0.97665 0.84359 1.07160 1.17402 1.14839 0.25796 0.36568 0.37286 1.13255 0.85910 0.98486 0.84806 1.05454 1.22370 1.08907 0.35411 0.38882 0.19006 1.17422 0.81397 0.72959 0.60760 0.88219 0.88237 0.91424 0.08081 0.05962 0.11572 1.17419 0.81415 0.72547 0.67143 0.88180 0.93221 0.89416 0.10865 0.19667 0.13718 1.17455 0.81395 0.80303 0.22597 0.79540 0.80643 0.87238 0.13114 0.09740 0.05474 1.17456 0.81392 0.80740 0.21991 0.85813 0.79458 0.82024 0.09907 0.06561 0.10133 1.17461 0.81392 0.79595 0.47266 0.75246 0.86002 0.88015 0.15204 0.14336 0.04753 1.17427 0.81434 0.75067 0.65998 0.88623 0.86139 0.92069 0.15004 0.14564 0.16192 1.17427 0.81435 0.75097 0.66083 0.88775 0.94169 0.84183 0.14056 0.18615 0.12517 0.50883 0.21387 0.50804 0.21163 0.51107 0.24222 0.51662 0.30571 0.51360 0.24279 0.51604 0.24840 0.51393 0.24417 0.51247 0.23188 0.51384 0.24557 0.51591 0.24823</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2824 3.6056 -3.5667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2312</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.8818 -64.9813 -70.9895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2221 -2.6450 11.6195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0691 2.9696 -3.0386 -2.2221 -2.6450 11.6195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.1488 9.0153 -7.9968 1.6667 24.8890 2.5609 -13.5539 3.3591 -8.3981 -3.0281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1195.0884 -912.2418 -366.8748 -11.8242 5.2804 -6.2117 37.9353 -0.5805 -7.9955 -303.4813 -267.9092 -219.6729 5.5105 -10.2310 -7.9344</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="2.765116"
                                 y3="0.078182"
                                 z3="-0.549406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.400438"
                                 y3="1.588807"
                                 z3="-0.178829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.105412"
                                 y3="1.423528"
                                 z3="0.383916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.664594"
                                 y3="-0.326558"
                                 z3="0.921934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.115163"
                                 y3="-2.278355"
                                 z3="0.600521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.498382"
                                 y3="-0.505953"
                                 z3="-1.035948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.856794"
                                 y3="0.164471"
                                 z3="-1.350291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.448653"
                                 y3="0.448195"
                                 z3="-0.322374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.648945"
                                 y3="0.430291"
                                 z3="-0.078336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.310421"
                                 y3="-1.825901"
                                 z3="-0.236114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.790969"
                                 y3="0.836853"
                                 z3="0.210238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.205254"
                                 y3="1.938605"
                                 z3="1.020348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.978721"
                                 y3="-0.818773"
                                 z3="-1.986055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.721345"
                                 y3="1.105206"
                                 z3="-1.906288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.460082"
                                 y3="-0.511606"
                                 z3="-1.988018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.60545"
                                 y3="-2.390598"
                                 z3="-0.540051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.727203"
                                 y3="1.911315"
                                 z3="-0.030123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.749995"
                                 y3="0.410027"
                                 z3="-0.112979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.634669"
                                 y3="0.690941"
                                 z3="1.291519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.534246"
                                 y3="2.118932"
                                 z3="1.876066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.901323"
                                 y3="1.119378"
                                 z3="1.266157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.745232"
                                 y3="2.852314"
                                 z3="0.737214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.394651 0.000000 2.331450 3.554572 0.000000 4.685188 2.328468 3.320422 0.000000 3.098055 5.284106 3.708227 3.411726 0.000000 2.390820 3.677748 2.471314 2.923003 2.489952 0.000000 3.710403 2.404972 2.905675 2.461027 3.696172 1.544274 0.000000 1.386192 4.017101 1.252171 3.441054 2.897763 1.524008 2.540117 0.000000 4.453069 1.384557 2.964234 1.254434 3.929110 2.530729 1.521852 3.107248 0.000000 3.122372 4.360306 3.402239 2.736748 1.245907 1.554775 2.562296 2.544509 2.992392 0.000000 1.484929 6.249026 2.754372 5.623451 4.125140 3.767922 4.948641 2.433346 5.462713 4.404963 0.000000 6.447528 1.485971 4.387732 2.741218 6.051860 4.890923 3.779251 5.067847 2.429859 5.301902 7.128623 0.000000 2.461645 4.525619 3.265076 3.960529 2.973109 1.109634 2.177173 2.143334 3.479107 2.126787 3.933642 5.843564 0.000000 3.879603 2.457099 2.946761 3.307341 4.594055 2.200241 1.101118 2.765743 2.158092 3.527805 4.991259 3.928047 2.568713 0.000000 4.502194 2.927314 3.994067 2.922993 4.056332 2.177625 1.108031 3.486592 2.137691 2.816242 5.850145 4.254341 2.458072 1.779464 0.000000 4.177999 4.380425 4.281158 2.742161 2.067369 2.239697 2.692219 3.510765 3.042939 1.118070 5.505258 5.285435 2.659165 3.755088 2.521431 0.000000 2.134396 6.137924 2.698732 5.914894 4.977329 4.156941 5.080092 2.723586 5.576624 5.067901 1.102864 7.011647 4.339724 4.894833 6.050771 6.126856 0.000000 2.059207 7.247244 3.815373 6.539156 4.576952 4.446021 5.746940 3.308197 6.399066 4.972359 1.098354 8.179668 4.386441 5.799551 6.552117 6.058604 1.818470 0.000000 2.126171 6.276193 2.785241 5.408705 3.955011 4.084845 5.237325 2.728048 5.464524 4.440584 1.102220 6.958071 4.480602 5.419635 6.177214 5.552400 1.801281 1.815346 0.000000 6.175016 2.126389 3.994648 2.765336 5.855027 4.956479 4.128334 4.846440 2.730376 5.302372 6.665363 1.102281 5.990579 4.315142 4.796322 5.467517 6.548467 7.741888 6.358960 0.000000 6.987258 2.135651 5.092962 2.685550 6.095310 5.224825 4.126355 5.621046 2.712141 5.354464 7.769565 1.102754 6.176419 4.491867 4.382856 5.142480 7.778298 8.789227 7.548204 1.799999 0.000000 7.192763 2.060111 5.069024 3.803735 7.068656 5.694763 4.463771 5.820563 3.305410 6.267486 7.818831 1.098456 6.573341 4.379998 4.895381 6.243217 7.570441 8.880117 7.709846 1.816954 1.818574 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4889671 0.5746719 0.4870831</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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 4278 NPrTT= 22018 LenC2= 3993 LenP2D= 13801.</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= 140 RedAO= T EigKep= 3.82D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-647.745596363742</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.813098429971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067502066229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.916011948627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102913518656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.323228957617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.592782991011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.999588853584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.676359895967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.037578284251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037989430667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.046760237752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009181953501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047089075198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328837446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047160347838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071272641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047173321364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012973526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047199928179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026606815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047199260245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000667934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047200220258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000960013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047200222981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047200239011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047200239414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047200239497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.047200239499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-648.047200239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.460292823228e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.029043807523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.805314378186e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 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">5.04519476e-01 1.41855151e+00 -1.40322981e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288552 0.000373788 -0.023095530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015106112 0.009943259 -0.007301003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012341074 0.007039655 0.033598412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034757128 -0.015537159 0.017006838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001931005 -0.013435263 0.030425620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004797020 0.001006036 -0.001678204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008344799 0.004900708 -0.018265510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016175309 -0.016978531 -0.013970559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026884088 -0.000933707 -0.023899248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323739 0.001153452 -0.009338624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014249020 0.017542158 0.007697102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011644529 0.014100869 0.019570396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002306798 -0.000137878 -0.009865122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007325531 0.001424084 0.001488832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002668059 -0.006301318 -0.001465030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005357938 -0.002656629 -0.011022218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001336727 0.001419319 0.007059776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000488982 0.001116188 -0.006531474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003708761 -0.001874146 0.006455486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750042 -0.004143819 0.004545913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007227753 -0.001611484 0.000286852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004928682 0.003590418 -0.001702707</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034757128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012085029</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">-648.071017363196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071068890489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051527292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071066968734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001921755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071069399779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002431045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100407116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031007337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100582729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100560658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100651159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100663511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100663902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100663960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100663972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071100663976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-648.071100664</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.452185449777e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.977380791548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.553771701093e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.817375 -18.816020 -18.771600 -18.770004 -18.769810 -10.039432 -10.038313 -10.000664 -9.954605 -9.953532 -9.948421 -9.938313 -1.019769 -1.017158 -0.966773 -0.941163 -0.939289 -0.763768 -0.691807 -0.663274 -0.622930 -0.561218 -0.520815 -0.499174 -0.481572 -0.452602 -0.433412 -0.432450 -0.428118 -0.415145 -0.407755 -0.396879 -0.392107 -0.370612 -0.367245 -0.360877 -0.343712 -0.335742 -0.328995 -0.311290 -0.309013 -0.266962 -0.263074 -0.239771 -0.238410 -0.211473 -0.076081 -0.060002 -0.047815 0.034670 0.040221 0.081863 0.090613 0.093265 0.106394 0.124765 0.127359 0.134426 0.157667 0.161637 0.169338 0.169602 0.173347 0.178907 0.183091 0.206972 0.213965 0.226415 0.230489 0.241340 0.247013 0.260277 0.270525 0.276627 0.305387 0.308024 0.327788 0.332859 0.351060 0.356741 0.386875 0.403686 0.405369 0.424338 0.445740 0.454271 0.469125 0.497931 0.504350 0.519282 0.532864 0.556821 0.634446 0.661923 0.673924 0.695924 0.713564 0.732381 0.746132 0.754780 0.780753 0.811397 0.836611 0.850363 0.854117 0.873093 0.894761 0.914788 0.939972 0.960644 0.999725 1.023155 1.040723 1.046691 1.055506 1.071173 1.082193 1.099339 1.126397 1.169528 1.201083 1.297146 1.348738 1.621112 1.662421 1.685870 1.718810 1.756117 22.339953 22.414786 22.485993 22.503460 22.507270 22.578851 22.641748 41.491600 41.495061 41.506773 41.540967 41.559352</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1900.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T20:31:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.242247 -0.225491 -0.172685 -0.202428 -0.124879 -0.260328 -0.535927 0.225009 0.245243 -0.092702 -0.525173 -0.523557 0.277292 0.280328 0.246713 0.177669 0.243611 0.235564 0.241897 0.255642 0.240587 0.235862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="3">-3.47071547e-01 7.60953227e-01 -1.17726863e+00</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">-0.8822 1.9341 -2.9923</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4175 -74.0929 -67.5263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1770 -1.1515 7.3767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9280 -8.7473 -2.1807 2.1770 -1.1515 7.3767</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7531 -29.2161 5.8862 -26.4170 22.8398 22.8989 -9.7463 -10.1404 -2.3359 -10.4187</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1591.6063 -766.8494 -306.3818 142.4479 52.0206 141.7290 -5.3850 74.0981 -27.3965 -408.2721 -372.8309 -174.0506 28.1036 -8.4141 40.4612</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">-648.0711007</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.464E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.981E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1247324,-6.5034094,-1.6213229,1.6185414,-0.8561334,5.4843712</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3470715 0.7609532 -1.1772686</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="2.76511591"
                        y3="0.07818165"
                        z3="-0.54940596">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014174 -0.000020852 -0.000015101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000074455 0.000039827 -0.000042323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018341 -0.000058001 -0.000054684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001594 0.000044184 -0.000032973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004092 -0.000003043 -0.000013203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000049230 0.000039502 -0.000037935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000062189 -0.000006511 -0.000007154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019167 0.000058629 0.000080941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000032830 -0.000097987 0.000056519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015675 -0.000007402 0.000025560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019965 0.000030421 0.000007425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021524 0.000021486 0.000016323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012176 -0.000001744 0.000008470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008465 -0.000004057 0.000008797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019757 0.000002981 -0.000003510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009923 -0.000008777 -0.000006518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003873 -0.000004382 0.000003520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000833 0.000002036 0.000002663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002553 -0.000006720 0.000002767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005804 -0.000017104 0.000007738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011628 -0.000000979 -0.000007725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009395 -0.000001506 0.000000403</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.40043779"
                        y3="1.58880683"
                        z3="-0.17882858"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.10541219"
                        y3="1.42352751"
                        z3="0.38391552"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.66459441"
                        y3="-0.32655795"
                        z3="0.92193365"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.11516307"
                        y3="-2.27835542"
                        z3="0.60052124"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.49838194"
                        y3="-0.50595315"
                        z3="-1.03594763"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85679384"
                        y3="0.16447143"
                        z3="-1.35029089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44865268"
                        y3="0.44819525"
                        z3="-0.32237409"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64894542"
                        y3="0.43029096"
                        z3="-0.07833615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.31042093"
                        y3="-1.82590091"
                        z3="-0.23611443"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.79096884"
                        y3="0.83685257"
                        z3="0.21023783"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20525409"
                        y3="1.93860456"
                        z3="1.02034761"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.97872133"
                        y3="-0.81877308"
                        z3="-1.98605524"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.72134486"
                        y3="1.10520644"
                        z3="-1.90628757"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.46008171"
                        y3="-0.51160563"
                        z3="-1.98801814"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60545009"
                        y3="-2.39059805"
                        z3="-0.54005116"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.72720336"
                        y3="1.91131497"
                        z3="-0.0301228"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.74999511"
                        y3="0.41002687"
                        z3="-0.1129794"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63466902"
                        y3="0.69094115"
                        z3="1.29151945"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.53424646"
                        y3="2.11893172"
                        z3="1.8760661"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.90132349"
                        y3="1.11937822"
                        z3="1.26615699"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.74523222"
                        y3="2.85231407"
                        z3="0.73721364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07189999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000093917</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.76512"
                        y3="0.07818"
                        z3="-0.54941"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.40044"
                        y3="1.58881"
                        z3="-0.17883"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.10541"
                        y3="1.42353"
                        z3="0.38392"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.66459"
                        y3="-0.32656"
                        z3="0.92193"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.11516"
                        y3="-2.27836"
                        z3="0.60052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.49838"
                        y3="-0.50595"
                        z3="-1.03595"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85679"
                        y3="0.16447"
                        z3="-1.35029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44865"
                        y3="0.4482"
                        z3="-0.32237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64895"
                        y3="0.43029"
                        z3="-0.07834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.31042"
                        y3="-1.8259"
                        z3="-0.23611"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.79097"
                        y3="0.83685"
                        z3="0.21024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20525"
                        y3="1.93861"
                        z3="1.02035"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.97872"
                        y3="-0.81877"
                        z3="-1.98606"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.72135"
                        y3="1.10521"
                        z3="-1.90629"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.46008"
                        y3="-0.51161"
                        z3="-1.98802"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60545"
                        y3="-2.3906"
                        z3="-0.54005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.7272"
                        y3="1.91132"
                        z3="-0.03012"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.7500"
                        y3="0.41003"
                        z3="-0.11298"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63467"
                        y3="0.69094"
                        z3="1.29152"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.53425"
                        y3="2.11893"
                        z3="1.87607"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.90132"
                        y3="1.11938"
                        z3="1.26616"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.74523"
                        y3="2.85231"
                        z3="0.73721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07189999999997</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/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/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-11401.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=000093917-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">000093917</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000143 0.000045 0.071168 0.018539</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">-4.816897e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">728.7139433383</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.765116"
                                 y3="0.078182"
                                 z3="-0.549406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.400438"
                                 y3="1.588807"
                                 z3="-0.178829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.105412"
                                 y3="1.423528"
                                 z3="0.383916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.664594"
                                 y3="-0.326558"
                                 z3="0.921934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.115163"
                                 y3="-2.278355"
                                 z3="0.600521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.498382"
                                 y3="-0.505953"
                                 z3="-1.035948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.856794"
                                 y3="0.164471"
                                 z3="-1.350291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.448653"
                                 y3="0.448195"
                                 z3="-0.322374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.648945"
                                 y3="0.430291"
                                 z3="-0.078336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.310421"
                                 y3="-1.825901"
                                 z3="-0.236114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.790969"
                                 y3="0.836853"
                                 z3="0.210238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.205254"
                                 y3="1.938605"
                                 z3="1.020348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.978721"
                                 y3="-0.818773"
                                 z3="-1.986055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.721345"
                                 y3="1.105206"
                                 z3="-1.906288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.460082"
                                 y3="-0.511606"
                                 z3="-1.988018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.60545"
                                 y3="-2.390598"
                                 z3="-0.540051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.727203"
                                 y3="1.911315"
                                 z3="-0.030123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.749995"
                                 y3="0.410027"
                                 z3="-0.112979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.634669"
                                 y3="0.690941"
                                 z3="1.291519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.534246"
                                 y3="2.118932"
                                 z3="1.876066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.901323"
                                 y3="1.119378"
                                 z3="1.266157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.745232"
                                 y3="2.852314"
                                 z3="0.737214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.394651 0.000000 2.331451 3.554572 0.000000 4.685188 2.328469 3.320421 0.000000 3.098055 5.284106 3.708227 3.411725 0.000000 2.390820 3.677748 2.471315 2.923004 2.489951 0.000000 3.710404 2.404973 2.905676 2.461028 3.696171 1.544274 0.000000 1.386192 4.017101 1.252172 3.441054 2.897762 1.524008 2.540118 0.000000 4.453069 1.384558 2.964233 1.254434 3.929110 2.530729 1.521852 3.107248 0.000000 3.122373 4.360306 3.402240 2.736748 1.245906 1.554775 2.562296 2.544509 2.992392 0.000000 1.484929 6.249026 2.754373 5.623451 4.125140 3.767922 4.948641 2.433346 5.462713 4.404963 0.000000 6.447528 1.485972 4.387732 2.741219 6.051860 4.890924 3.779252 5.067847 2.429859 5.301903 7.128623 0.000000 2.461645 4.525619 3.265077 3.960529 2.973108 1.109633 2.177172 2.143333 3.479106 2.126788 3.933642 5.843564 0.000000 3.879603 2.457099 2.946762 3.307341 4.594055 2.200241 1.101118 2.765744 2.158092 3.527805 4.991260 3.928047 2.568712 0.000000 4.502194 2.927314 3.994067 2.922993 4.056331 2.177625 1.108031 3.486592 2.137691 2.816242 5.850146 4.254342 2.458071 1.779464 0.000000 4.177999 4.380425 4.281159 2.742161 2.067368 2.239698 2.692218 3.510765 3.042939 1.118070 5.505259 5.285435 2.659165 3.755087 2.521431 0.000000 2.134395 6.137924 2.698732 5.914893 4.977329 4.156940 5.080092 2.723586 5.576623 5.067900 1.102864 7.011647 4.339724 4.894833 6.050771 6.126856 0.000000 2.059207 7.247244 3.815373 6.539155 4.576951 4.446021 5.746940 3.308196 6.399066 4.972359 1.098354 8.179668 4.386442 5.799551 6.552117 6.058604 1.818470 0.000000 2.126170 6.276193 2.785241 5.408705 3.955010 4.084844 5.237325 2.728047 5.464524 4.440583 1.102220 6.958071 4.480601 5.419635 6.177214 5.552400 1.801281 1.815346 0.000000 6.175015 2.126389 3.994648 2.765336 5.855026 4.956479 4.128334 4.846440 2.730376 5.302371 6.665362 1.102281 5.990578 4.315142 4.796322 5.467516 6.548466 7.741888 6.358959 0.000000 6.987257 2.135651 5.092961 2.685550 6.095309 5.224825 4.126355 5.621046 2.712141 5.354463 7.769565 1.102754 6.176418 4.491867 4.382855 5.142480 7.778298 8.789226 7.548204 1.799999 0.000000 7.192762 2.060111 5.069023 3.803735 7.068655 5.694763 4.463771 5.820563 3.305410 6.267486 7.818831 1.098456 6.573341 4.379998 4.895381 6.243217 7.570441 8.880117 7.709846 1.816954 1.818574 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10O5</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="2.656031"
                                 y3="-0.456471"
                                 z3="0.330708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.73035"
                                 y3="-0.724551"
                                 z3="0.462234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.655984"
                                 y3="-1.450398"
                                 z3="-0.338311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.674599"
                                 y3="0.849285"
                                 z3="-0.890614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.496259"
                                 y3="2.106093"
                                 z3="-0.967804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.636066"
                                 y3="0.692413"
                                 z3="0.892689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.80362"
                                 y3="0.395643"
                                 z3="1.36599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.275014"
                                 y3="-0.522743"
                                 z3="0.231069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.744833"
                                 y3="0.20759"
                                 z3="0.184978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.68628"
                                 y3="1.938259"
                                 z3="-0.036113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.409051"
                                 y3="-1.504908"
                                 z3="-0.403292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.69669"
                                 y3="-0.983966"
                                 z3="-0.636403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.257406"
                                 y3="0.969813"
                                 z3="1.769199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.839208"
                                 y3="-0.49395"
                                 z3="2.013925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.176797"
                                 y3="1.252406"
                                 z3="1.961328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.044935"
                                 y3="2.730306"
                                 z3="0.260646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.121781"
                                 y3="-2.506055"
                                 z3="-0.040677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.465158"
                                 y3="-1.289774"
                                 z3="-0.191786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.195527"
                                 y3="-1.428069"
                                 z3="-1.481899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.163309"
                                 y3="-1.397945"
                                 z3="-1.507694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.204987"
                                 y3="-0.049585"
                                 z3="-0.927323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.404848"
                                 y3="-1.712546"
                                 z3="-0.218924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4889668 0.5746719 0.4870831</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= 4278 NPrTT= 22018 LenC2= 3993 LenP2D= 13801.</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= 140 RedAO= T EigKep= 3.82D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-647.779256481730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.844067882475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064811400746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.955836118721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111768236246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.287907698078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.667928420643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.009388388601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.721480690523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.063865023607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054476635006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.070776045017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006911021410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071080532547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304487530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071101753673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021221126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071107014644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005260971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129365887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022351243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071128925046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000440840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129551739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000626693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129557722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129565899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129566554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129566589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.071129566596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-648.071129567</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.452183797386e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.977380334811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.553768821672e+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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   939524096 MDV=   890731406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731406 LenY=   890711365</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523732 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=50121546.</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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.27D-15 1.45D-09 XBig12= 1.30D+02 4.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.27D-15 1.45D-09 XBig12= 7.36D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.27D-15 1.45D-09 XBig12= 1.82D-01 4.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.27D-15 1.45D-09 XBig12= 1.06D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.27D-15 1.45D-09 XBig12= 1.17D-08 9.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.27D-15 1.45D-09 XBig12= 1.26D-12 2.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.27D-15 1.45D-09 XBig12= 4.01D-16 1.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.54D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 314 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 91.06 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">111.506 6.177 85.965 -2.572 -0.127 75.716</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">170.957 27.428 149.387 -9.409 -8.997 146.163</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">PT715.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T20:35:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.81738 -18.81602 -18.77160 -18.77002 -18.76981 -10.03944 -10.03833 -10.00066 -9.95461 -9.95353 -9.94843 -9.93831 -1.01977 -1.01716 -0.96677 -0.94117 -0.93929 -0.76377 -0.69181 -0.66327 -0.62293 -0.56122 -0.52082 -0.49918 -0.48158 -0.45260 -0.43342 -0.43245 -0.42812 -0.41515 -0.40776 -0.39688 -0.39211 -0.37061 -0.36725 -0.36088 -0.34371 -0.33574 -0.32900 -0.31129 -0.30902 -0.26696 -0.26308 -0.23977 -0.23842 -0.21147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.07608 -0.06001 -0.04782 0.03467 0.04022 0.08186 0.09060 0.09326 0.10639 0.12477 0.12736 0.13443 0.15767 0.16164 0.16933 0.16960 0.17334 0.17890 0.18309 0.20697 0.21394 0.22639 0.23046 0.24134 0.24700 0.26027 0.27051 0.27661 0.30539 0.30801 0.32778 0.33283 0.35107 0.35674 0.38684 0.40368 0.40536 0.42435 0.44573 0.45422 0.46909 0.49790 0.50433 0.51927 0.53284 0.55681 0.63442 0.66192 0.67392 0.69592 0.71356 0.73236 0.74613 0.75477 0.78073 0.81140 0.83659 0.85035 0.85411 0.87309 0.89475 0.91477 0.93996 0.96065 0.99974 1.02315 1.04071 1.04668 1.05551 1.07117 1.08219 1.09933 1.12639 1.16953 1.20107 1.29714 1.34874 1.62109 1.66242 1.68587 1.71880 1.75613 22.33994 22.41478 22.48599 22.50346 22.50727 22.57884 22.64174 41.49159 41.49506 41.50677 41.54096 41.55935</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.254797 -0.258119 -0.227933 -0.235948 -0.164735 -0.241208 -0.556540 0.261914 0.298518 -0.049673 -0.504084 -0.504424 0.278079 0.270928 0.248262 0.178802 0.240356 0.236813 0.252563 0.254640 0.241584 0.235003</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.254797 -0.258119 -0.227933 -0.235948 -0.164735 0.036871 -0.037350 0.261914 0.298518 0.129128 0.225648 0.226802</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.07118048e-01 -5.42795099e-01 1.27478305e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.11506230e+02 6.17740425e+00 8.59654504e+01 -2.57190720e+00 -1.27170687e-01 7.57163888e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.4982 0.0003 0.0006 0.0009 3.6758 8.0289 34.4719 48.1518 66.6020</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">34.4173 48.1442 66.6013 89.4976 94.3561 101.6401 114.7080 161.6550 181.7323 205.4116 219.9247 261.2881 293.7030 325.7658 357.0741 480.1965 530.2135 568.9122 611.9124 705.0245 734.1835 776.4557 831.5958 863.4821 925.5200 942.5039 969.5285 1033.8153 1072.4812 1112.9895 1114.5777 1132.8954 1150.3573 1152.6325 1162.5918 1204.2141 1223.1576 1291.0288 1348.7123 1390.1475 1422.6721 1423.9776 1444.5777 1453.1567 1454.1334 1462.5549 1463.3457 1631.5807 1633.9945 1654.1038 2898.0665 2995.5130 3007.9324 3009.0107 3009.2454 3099.8793 3113.7694 3113.9460 3155.4848 3156.0339</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.8502 5.2455 6.2543 1.3099 1.4311 2.2766 3.4423 4.1464 3.2168 5.1484 4.0204 3.7532 3.2557 4.9796 3.9047 5.7762 3.8583 4.0065 5.6315 4.2771 3.8037 4.8876 3.5547 2.9450 5.0396 5.0477 2.5341 2.4781 2.0801 1.2886 1.2700 2.4271 1.4601 1.4632 2.1353 1.6988 1.7066 1.9020 1.6423 1.2485 1.2024 1.2148 1.0874 1.0494 1.0496 1.0505 1.0504 8.8917 9.0497 9.3395 1.0874 1.0765 1.0693 1.0296 1.0314 1.0949 1.1049 1.1049 1.1052 1.1050</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0034 0.0072 0.0163 0.0062 0.0075 0.0139 0.0267 0.0638 0.0626 0.1280 0.1146 0.1510 0.1655 0.3114 0.2933 0.7847 0.6391 0.7640 1.2424 1.2526 1.2080 1.7361 1.4484 1.2937 2.5434 2.6419 1.4035 1.5605 1.4096 0.9404 0.9295 1.8354 1.1384 1.1454 1.7004 1.4514 1.5044 1.8678 1.7601 1.4216 1.4338 1.4513 1.3370 1.3056 1.3077 1.3239 1.3253 13.9461 14.2359 15.0556 5.3808 5.6912 5.7000 5.4923 5.5027 6.1992 6.3115 6.3124 6.4837 6.4849</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">3.0501 2.2608 1.4330 1.4090 1.5366 1.1037 1.4313 4.5275 10.6431 6.8128 2.9296 22.3629 19.1817 19.7417 7.2842 12.3487 10.3658 2.5129 7.5872 7.0975 2.6307 10.2596 3.7864 53.2566 8.6511 10.6548 12.1954 34.0290 11.7732 8.3809 0.1831 264.2255 23.2420 39.6173 97.6875 111.8223 20.9300 91.2646 85.5612 5.9952 21.1209 23.5822 27.5090 15.3028 15.4752 9.0748 14.0345 187.9701 270.5644 87.4025 105.7881 5.6659 8.1887 31.2267 25.7111 3.9435 20.4408 22.2598 16.7399 14.0392</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.06 0.09 -0.03 -0.16 0.11 0.02 0.12 -0.11 0.08 0.10 -0.17 -0.09 -0.01 0.01 0.04 -0.01 -0.06 0.00 -0.01 -0.12 -0.03 0.06 -0.03 0.02 -0.01 -0.07 -0.04 -0.04 -0.05 0.00 0.13 0.14 -0.03 -0.22 0.22 0.06 -0.04 -0.03 0.01 0.00 -0.15 -0.08 -0.03 -0.16 0.02 -0.10 -0.10 -0.02 0.23 0.12 0.02 0.12 0.24 -0.07 0.08 0.08 -0.02 -0.32 0.08 0.06 -0.07 0.29 0.02 -0.34 0.36 0.11 -0.06 0.05 -0.16 0.01 0.03 0.00 -0.13 -0.08 0.25 0.13 -0.12 -0.08 0.11 0.07 0.13 -0.01 0.03 0.05 -0.03 0.09 0.02 -0.07 -0.01 0.07 0.04 -0.01 -0.02 0.04 0.03 0.05 -0.14 0.02 -0.21 0.11 -0.10 -0.06 -0.01 0.01 0.06 -0.07 0.14 0.09 -0.05 0.14 -0.07 -0.02 0.01 -0.01 -0.02 0.04 -0.06 -0.11 0.10 -0.44 -0.36 -0.09 -0.18 0.19 -0.26 0.06 0.18 -0.12 -0.27 0.04 0.00 -0.03 -0.02 -0.07 0.04 -0.03 0.01 0.10 -0.03 0.12 -0.21 0.00 -0.20 -0.13 0.20 0.24 0.18 0.00 0.04 -0.07 0.00 0.04 -0.07 -0.02 0.05 -0.10 0.00 -0.06 -0.05 0.03 0.09 0.00 -0.04 -0.12 0.10 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               <property>
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                        y3="1.588807"
                        z3="-0.178829"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.105412"
                        y3="1.423528"
                        z3="0.383916"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.664594"
                        y3="-0.326558"
                        z3="0.921934"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.115163"
                        y3="-2.278355"
                        z3="0.600521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.498382"
                        y3="-0.505953"
                        z3="-1.035948"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.856794"
                        y3="0.164471"
                        z3="-1.350291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.448653"
                        y3="0.448195"
                        z3="-0.322374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.648945"
                        y3="0.430291"
                        z3="-0.078336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.310421"
                        y3="-1.825901"
                        z3="-0.236114"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.790969"
                        y3="0.836853"
                        z3="0.210238"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.205254"
                        y3="1.938605"
                        z3="1.020348"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.978721"
                        y3="-0.818773"
                        z3="-1.986055"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.721345"
                        y3="1.105206"
                        z3="-1.906288"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.460082"
                        y3="-0.511606"
                        z3="-1.988018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60545"
                        y3="-2.390598"
                        z3="-0.540051"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.727203"
                        y3="1.911315"
                        z3="-0.030123"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.749995"
                        y3="0.410027"
                        z3="-0.112979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.634669"
                        y3="0.690941"
                        z3="1.291519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.534246"
                        y3="2.118932"
                        z3="1.876066"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.901323"
                        y3="1.119378"
                        z3="1.266157"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.745232"
                        y3="2.852314"
                        z3="0.737214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07189999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,10,6,9,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.1,9.1,10.1/rA:22OOO1O1O1CCC3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s4s7;s5s6;s1;s2;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
