<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-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="-2.2603"
                        y3="0.6833"
                        z3="0.6801"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1120"
                        y3="2.4262"
                        z3="-0.4955"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8644"
                        y3="-1.3606"
                        z3="1.4716"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1089"
                        y3="-1.6784"
                        z3="-1.4512"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.4903"
                        y3="-0.3078"
                        z3="-0.2226"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1706"
                        y3="0.2502"
                        z3="-0.3396"/>
                  <atom elementType="C" id="a7" x3="0.0496" y3="1.1658" z3="0.1507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6658"
                        y3="-1.1363"
                        z3="0.0792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2169"
                        y3="0.4076"
                        z3="-0.2452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8453"
                        y3="-1.0827"
                        z3="-0.1839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5333"
                        y3="0.6403"
                        z3="0.2161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4547"
                        y3="-0.0076"
                        z3="0.3402"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2220"
                        y3="0.2880"
                        z3="-1.4374"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0995"
                        y3="1.3335"
                        z3="1.2335"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1601"
                        y3="-1.9390"
                        z3="-0.4784"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.5443"
                        y3="0.7144"
                        z3="-1.2476"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3784"
                        y3="-1.6541"
                        z3="0.5816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5436"
                        y3="0.6627"
                        z3="1.3101"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8358"
                        y3="1.6309"
                        z3="-0.1393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6728"
                        y3="2.9315"
                        z3="-0.2228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8152"
                        y3="-1.5073"
                        z3="1.6115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0671"
                        y3="-1.6240"
                        z3="-1.6059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5023"
                        y3="-0.2880"
                        z3="-1.1947"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3971"
                        y3="-1.0717"
                        z3="0.5810"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7107"
                        y3="0.1329"
                        z3="-0.7149"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2649"
                        y3="0.4163"
                        z3="0.9412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 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/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;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-7537.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=000132518.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">000132518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 12 7 20 8 21 10 22 11 23 7 8 11 13 9 14 10 15 10 16 17 18 19 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4216 1.4211 1.4178 0.9724 1.4243 0.9722 1.4249 0.9721 1.4168 0.9724 1.5282 1.5338 1.5225 1.0997 1.5283 1.0968 1.5348 1.0953 1.5372 1.0982 1.0939 1.0943 1.095 1.0925 1.0948 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 7 8 10 11 7 7 7 8 8 11 2 2 2 6 6 9 3 3 3 6 6 10 1 1 1 7 7 10 4 4 4 8 8 9 5 5 5 6 6 18 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">12 20 21 22 23 8 11 13 11 13 13 6 9 14 9 14 14 6 10 15 10 15 15 7 10 16 10 16 16 8 9 17 9 17 17 6 18 19 18 19 19 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">111.526 107.3743 107.5072 107.4864 107.7144 102.2731 112.7024 109.5111 115.2477 108.6049 108.2847 110.7394 111.0664 108.1813 103.1526 112.0219 111.6717 111.3093 108.0822 108.6246 104.2209 112.0217 112.4993 110.0855 109.8468 108.7301 105.6836 110.1758 112.2909 108.6632 108.9733 108.2911 106.1834 109.9749 114.6146 108.6694 108.4763 108.559 112.2454 111.1361 107.6592 112.1171 111.3868 107.6144 110.4719 107.1755 107.8477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">12 12 12 9 9 9 20 20 20 21 21 21 22 22 22 23 23 23 8 8 8 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 8 8 8 13 13 13 2 2 2 6 6 6 14 14 14 3 3 3 6 6 6 15 15 15 1 1 1 7 7 7 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 9 9 12 12 12 7 7 7 8 8 8 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 10 16 24 25 26 6 9 14 6 10 15 8 9 17 6 18 19 2 9 14 2 9 14 2 9 14 3 10 15 3 10 15 3 10 15 5 18 19 5 18 19 5 18 19 1 10 16 1 10 16 1 10 16 4 9 17 4 9 17 4 9 17 4 8 17 4 8 17 4 8 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.9979 -64.0264 59.2169 75.0534 -49.3217 -167.3356 173.96 59.969 -62.9217 -73.2874 172.8372 50.5043 -179.2073 -63.9167 61.3599 60.3805 -177.3286 -60.6125 -161.6329 -42.7389 77.4993 74.0217 -167.0843 -46.846 -46.5786 72.3154 -167.4464 -77.6783 38.5881 160.4815 44.9562 161.2225 -76.884 166.6076 -77.126 44.7674 176.3982 56.4236 -64.2077 59.5228 -60.4518 178.9169 -62.3013 177.7241 57.0928 -92.1657 149.2703 27.743 149.1676 30.6036 -90.9237 28.6896 -89.8744 148.5983 -144.1626 98.7496 -25.7878 97.3404 -19.7475 -144.2849 -24.2369 -141.3248 94.1378 117.7245 -125.3953 -3.7798 -123.5527 -6.6725 114.9431 -3.402 113.4783 -124.9062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5050 NPrTT= 25494 LenC2= 4822 LenP2D= 16791.</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= 148 RedAO= T EigKep= 1.29D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 23 out of a maximum of 155</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="72">0.00082 0.00396 0.00468 0.00733 0.00775 0.00854 0.01440 0.01486 0.01815 0.02507 0.02838 0.04147 0.04590 0.04901 0.05059 0.05175 0.05285 0.05467 0.05723 0.05842 0.05964 0.06195 0.06358 0.06541 0.06945 0.07091 0.08776 0.10349 0.10641 0.11799 0.12304 0.12622 0.14404 0.15364 0.15767 0.16041 0.16191 0.16258 0.16413 0.17426 0.18202 0.18661 0.20061 0.21429 0.24117 0.26604 0.27012 0.27801 0.28719 0.30011 0.31008 0.33593 0.33818 0.34058 0.34116 0.34238 0.34276 0.34339 0.34407 0.34485 0.34649 0.35655 0.39318 0.41828 0.42196 0.42877 0.43749 0.45737 0.52442 0.52963 0.53122 0.55073</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.77602099D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090538 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.75651 2.77940 2.76236 1.87387 2.76577 1.89004 2.76827 1.87224 2.81012 1.87020 2.91904 2.98142 2.90174 2.09394 2.91111 2.10389 2.92947 2.09850 2.90961 2.10480 2.09940 2.08130 2.09042 2.08763 2.09726 2.08138 1.98490 1.87730 1.87133 1.88488 1.90851 1.83526 1.97562 1.86510 1.97232 1.90759 1.90368 1.91571 1.98765 1.92232 1.82743 1.93990 1.86898 2.00163 1.87970 1.91877 1.85188 1.90833 1.90010 1.87045 2.03471 1.92534 1.79890 1.92356 1.90532 1.98993 1.92587 1.93378 1.81988 1.87670 1.91333 1.93561 1.81272 1.93083 1.93809 1.93439 1.90877 1.94091 1.93437 1.84612 1.89797 1.92895 1.91536 2.94584 -1.33395 0.85150 1.08978 -1.02370 -3.09862 3.07591 1.03380 -1.06594 -0.86307 -2.91991 1.29540 1.09949 3.14046 -1.02036 1.23368 -2.96644 -0.92011 -2.58203 -0.44190 1.57026 1.54015 -2.60291 -0.59075 -0.55582 1.58431 -2.68672 -2.04904 0.02350 2.07011 0.11407 2.18662 -2.04997 2.23735 -1.97329 0.07331 3.05025 1.04411 -1.08119 0.96635 -1.03979 3.11809 -1.15913 3.11792 0.99261 -1.33666 2.79037 0.75882 2.85386 0.69771 -1.33385 0.79279 -1.36336 2.88827 -1.62774 2.55403 0.52343 2.50417 0.40276 -1.62784 0.45207 -1.64934 2.60325 1.41882 -2.72053 -0.71561 -2.82119 -0.67736 1.32756 -0.77670 1.36713 -2.91113</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00001 0.00000 0.00003 0.00000 -0.00005 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00000 0.00009 0.00010 0.00002 -0.00005 0.00005 -0.00009 -0.00001 0.00006 0.00003 0.00012 0.00015 0.00007 0.00002 -0.00017 -0.00004 0.00000 -0.00001 0.00008 0.00006 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00006 -0.00012 -0.00003 0.00008 -0.00006 0.00003 -0.00001 -0.00005 -0.00007 -0.00004 0.00010 0.00008 -0.00005 0.00000 -0.00008 0.00007 -0.00009 0.00015 -0.00002 0.00008 0.00003 -0.00003 -0.00002 -0.00004 0.00021 -0.00006 -0.00004 0.00007 -0.00004 -0.00013 0.00013 -0.00017 0.00005 -0.00005 -0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00007 0.00007 0.00000 -0.00009 -0.00003 0.00005 0.00017 -0.00003 -0.00007 -0.00138 -0.00118 -0.00144 0.00106 0.00093 0.00101 -0.00049 -0.00055 -0.00069 0.00070 0.00069 0.00068 -0.00019 -0.00029 -0.00032 -0.00095 -0.00103 -0.00105 0.00039 0.00041 0.00059 0.00048 0.00050 0.00068 0.00047 0.00049 0.00067 -0.00055 -0.00048 -0.00056 -0.00065 -0.00058 -0.00066 -0.00051 -0.00044 -0.00051 0.00015 0.00020 0.00020 0.00023 0.00028 0.00028 0.00007 0.00012 0.00012 -0.00014 -0.00020 -0.00008 -0.00012 -0.00019 -0.00006 -0.00013 -0.00019 -0.00007 0.00016 0.00033 0.00031 0.00015 0.00033 0.00030 0.00021 0.00038 0.00036 -0.00043 -0.00039 -0.00041 -0.00015 -0.00012 -0.00013 -0.00022 -0.00018 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00001 -0.00003 0.00004 0.00000 -0.00012 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00010 -0.00006 -0.00007 0.00015 -0.00017 -0.00004 0.00000 0.00007 0.00001 -0.00004 0.00000 0.00004 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00004 0.00005 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00008 0.00005 -0.00014 -0.00002 0.00004 -0.00014 0.00021 -0.00005 -0.00006 0.00012 -0.00008 0.00007 -0.00009 -0.00008 0.00007 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00007 -0.00003 0.00006 0.00024 0.00009 0.00025 0.00090 0.00098 0.00089 -0.00036 -0.00038 -0.00033 0.00069 0.00068 0.00066 -0.00012 -0.00015 -0.00014 -0.00068 -0.00062 -0.00072 0.00016 0.00013 0.00016 0.00018 0.00015 0.00018 0.00013 0.00010 0.00013 -0.00048 -0.00042 -0.00049 -0.00051 -0.00044 -0.00051 -0.00053 -0.00046 -0.00053 0.00019 0.00022 0.00016 0.00023 0.00026 0.00021 0.00028 0.00030 0.00025 0.00022 0.00021 0.00025 0.00019 0.00019 0.00022 0.00015 0.00015 0.00018 0.00074 0.00060 0.00067 0.00069 0.00055 0.00062 0.00078 0.00064 0.00071 -0.00027 -0.00036 -0.00029 -0.00036 -0.00045 -0.00038 -0.00043 -0.00052 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00002 0.00006 0.00013 0.00002 -0.00017 0.00005 -0.00013 -0.00002 0.00010 0.00003 0.00016 0.00014 0.00001 0.00000 -0.00018 -0.00003 -0.00003 0.00005 0.00008 0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 -0.00008 0.00001 0.00009 -0.00014 -0.00005 -0.00005 0.00000 -0.00003 0.00006 0.00008 -0.00002 -0.00005 -0.00011 0.00009 -0.00006 0.00017 0.00002 0.00013 0.00004 -0.00007 -0.00007 -0.00006 0.00019 0.00001 0.00001 -0.00007 -0.00006 -0.00008 0.00000 0.00004 0.00000 -0.00012 0.00011 -0.00004 0.00010 -0.00011 -0.00009 0.00000 0.00010 -0.00001 -0.00006 -0.00004 0.00006 0.00010 -0.00006 -0.00001 -0.00114 -0.00109 -0.00118 0.00197 0.00191 0.00190 -0.00086 -0.00093 -0.00103 0.00139 0.00137 0.00134 -0.00031 -0.00044 -0.00046 -0.00164 -0.00165 -0.00177 0.00055 0.00054 0.00075 0.00066 0.00065 0.00086 0.00060 0.00059 0.00080 -0.00104 -0.00090 -0.00105 -0.00116 -0.00103 -0.00117 -0.00103 -0.00090 -0.00104 0.00034 0.00041 0.00036 0.00047 0.00054 0.00049 0.00035 0.00043 0.00037 0.00008 0.00001 0.00017 0.00007 0.00000 0.00016 0.00002 -0.00005 0.00012 0.00090 0.00093 0.00098 0.00084 0.00087 0.00092 0.00099 0.00102 0.00107 -0.00070 -0.00075 -0.00070 -0.00051 -0.00056 -0.00051 -0.00065 -0.00071 -0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.75653 2.77946 2.76249 1.87389 2.76560 1.89009 2.76814 1.87222 2.81022 1.87022 2.91920 2.98156 2.90175 2.09393 2.91093 2.10386 2.92944 2.09854 2.90968 2.10484 2.09941 2.08131 2.09042 2.08760 2.09724 2.08142 1.98487 1.87721 1.87135 1.88498 1.90837 1.83521 1.97557 1.86509 1.97228 1.90766 1.90376 1.91569 1.98760 1.92220 1.82752 1.93983 1.86914 2.00165 1.87983 1.91881 1.85181 1.90826 1.90004 1.87064 2.03472 1.92535 1.79883 1.92349 1.90523 1.98993 1.92591 1.93378 1.81977 1.87681 1.91329 1.93571 1.81261 1.93074 1.93808 1.93448 1.90877 1.94085 1.93433 1.84619 1.89806 1.92889 1.91535 2.94470 -1.33504 0.85032 1.09175 -1.02179 -3.09673 3.07505 1.03287 -1.06697 -0.86168 -2.91855 1.29675 1.09918 3.14002 -1.02082 1.23205 -2.96809 -0.92188 -2.58147 -0.44136 1.57101 1.54081 -2.60226 -0.58989 -0.55522 1.58489 -2.68592 -2.05008 0.02260 2.06906 0.11291 2.18559 -2.05113 2.23632 -1.97419 0.07227 3.05058 1.04453 -1.08083 0.96681 -1.03924 3.11858 -1.15878 3.11835 0.99299 -1.33658 2.79038 0.75899 2.85393 0.69771 -1.33369 0.79282 -1.36340 2.88839 -1.62685 2.55497 0.52441 2.50501 0.40363 -1.62692 0.45306 -1.64831 2.60432 1.41812 -2.72128 -0.71631 -2.82170 -0.67792 1.32705 -0.77735 1.36643 -2.91179</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">0.000050 0.000010 0.003388 0.000905</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">-1.286147e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 12 7 20 8 21 10 22 11 23 7 8 11 13 9 14 10 15 10 16 17 18 19 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4587 1.4708 1.4618 0.9916 1.4636 1.0002 1.4649 0.9907 1.4871 0.9897 1.5447 1.5777 1.5355 1.1081 1.5405 1.1133 1.5502 1.1105 1.5397 1.1138 1.111 1.1014 1.1062 1.1047 1.1098 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 7 8 10 11 7 7 7 8 8 11 2 2 2 6 6 9 3 3 3 6 6 10 1 1 1 7 7 10 4 4 4 8 8 9 5 5 5 6 6 18 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">12 20 21 22 23 8 11 13 11 13 13 6 9 14 9 14 14 6 10 15 10 15 15 7 10 16 10 16 16 8 9 17 9 17 17 6 18 19 18 19 19 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">113.7261 107.5611 107.2196 107.9959 109.3496 105.1527 113.1949 106.8622 113.0054 109.297 109.0731 109.762 113.8837 110.1407 104.7041 111.1478 107.0846 114.6851 107.6987 109.9376 106.1047 109.3391 108.8679 107.169 116.5801 110.3137 103.0693 110.2117 109.1665 114.0147 110.3445 110.7974 104.2716 107.5268 109.6257 110.9021 103.8615 110.6284 111.0442 110.8321 109.3647 111.2059 110.8312 105.7751 108.7454 110.5207 109.7419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 12 12 9 9 9 20 20 20 21 21 21 22 22 22 23 23 23 8 8 8 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 8 8 8 13 13 13 2 2 2 6 6 6 14 14 14 3 3 3 6 6 6 15 15 15 1 1 1 7 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 9 9 12 12 12 7 7 7 8 8 8 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 10 16 24 25 26 6 9 14 6 10 15 8 9 17 6 18 19 2 9 14 2 9 14 2 9 14 3 10 15 3 10 15 3 10 15 5 18 19 5 18 19 5 18 19 1 10 16 1 10 16 1 10 16 4 9 17 4 9 17 4 9 17 4 8 17 4 8 17 4 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">168.7845 -76.4297 48.7874 62.44 -58.6538 -177.5381 176.2366 59.2324 -61.0739 -49.4502 -167.2988 74.2212 62.9964 179.9351 -58.4626 70.6849 -169.9645 -52.7183 -147.9394 -25.3191 89.9693 88.2438 -149.1359 -33.8475 -31.8462 90.7741 -153.9375 -117.4016 1.3466 118.6084 6.5356 125.2838 -117.4544 128.1906 -113.0612 4.2006 174.7662 59.8232 -61.9478 55.3677 -59.5754 178.6537 -66.4134 178.6436 56.8726 -76.5852 159.8765 43.477 163.514 39.9757 -76.4237 45.4236 -78.1147 165.4858 -93.2629 146.3353 29.9903 143.4782 23.0764 -93.2686 25.9018 -94.4999 149.155 81.2923 -155.8749 -41.0017 -161.6426 -38.8098 76.0634 -44.5017 78.3311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.2603"
                                 y3="0.6833"
                                 z3="0.6801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.1120"
                                 y3="2.4262"
                                 z3="-0.4955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.8644"
                                 y3="-1.3606"
                                 z3="1.4716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.1089"
                                 y3="-1.6784"
                                 z3="-1.4512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.4903"
                                 y3="-0.3078"
                                 z3="-0.2226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1706"
                                 y3="0.2502"
                                 z3="-0.3396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.0496" y3="1.1658" z3="0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6658"
                                 y3="-1.1363"
                                 z3="0.0792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2169"
                                 y3="0.4076"
                                 z3="-0.2452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8453"
                                 y3="-1.0827"
                                 z3="-0.1839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5333"
                                 y3="0.6403"
                                 z3="0.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4547"
                                 y3="-0.0076"
                                 z3="0.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.2220"
                                 y3="0.2880"
                                 z3="-1.4374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.0995"
                                 y3="1.3335"
                                 z3="1.2335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.1601"
                                 y3="-1.9390"
                                 z3="-0.4784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.5443"
                                 y3="0.7144"
                                 z3="-1.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.3784"
                                 y3="-1.6541"
                                 z3="0.5816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5436"
                                 y3="0.6627"
                                 z3="1.3101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.8358"
                                 y3="1.6309"
                                 z3="-0.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.6728"
                                 y3="2.9315"
                                 z3="-0.2228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8152"
                                 y3="-1.5073"
                                 z3="1.6115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0671"
                                 y3="-1.6240"
                                 z3="-1.6059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5023"
                                 y3="-0.2880"
                                 z3="-1.1947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.3971"
                                 y3="-1.0717"
                                 z3="0.5810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7107"
                                 y3="0.1329"
                                 z3="-0.7149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.2649"
                                 y3="0.4163"
                                 z3="0.9412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.169786 0.000000 3.816772 4.333064 0.000000 3.383163 4.387676 3.540857 0.000000 5.904790 4.354554 3.297583 4.953851 0.000000 3.605335 2.424854 2.443129 3.186106 2.388736 0.000000 2.418410 1.417772 2.965025 3.463767 3.761551 1.528188 0.000000 3.497726 3.650805 1.424265 2.405318 2.958935 1.533818 2.384215 0.000000 1.421575 2.429685 3.225793 2.411949 4.761307 2.394544 1.528276 2.456302 0.000000 2.422288 3.650465 2.396035 1.424919 4.404474 2.421718 2.443063 1.534770 1.537153 0.000000 4.816196 3.091684 2.892250 4.628378 1.416757 1.522476 2.539526 2.581202 3.785624 3.813616 0.000000 1.421079 4.398082 4.665330 3.391676 6.974230 4.682092 3.700391 4.280258 2.350071 2.870451 6.024228 0.000000 4.094689 2.586731 3.362743 3.049592 2.641193 1.099653 2.160351 2.153617 2.717329 2.779174 2.139553 5.011862 0.000000 2.509515 2.045383 2.810683 4.211815 4.038764 2.189849 1.096845 2.784424 2.185579 2.956297 2.727455 3.902419 3.080062 0.000000 4.462927 4.489296 2.055355 2.482461 2.855885 2.193621 3.356897 1.095252 3.348290 2.200366 3.003464 5.069200 2.425498 3.842490 0.000000 2.056611 2.497848 4.183481 2.440598 5.238579 2.900108 2.167838 3.173331 1.098236 2.202187 4.332982 2.586894 2.805398 3.039938 3.866003 0.000000 2.500178 4.475521 2.430719 2.050731 5.115027 3.312457 3.190093 2.167781 2.227170 1.093930 4.549644 2.660875 3.822328 3.396309 2.765637 2.997213 0.000000 4.845078 3.504683 2.634300 5.142595 2.046285 2.185588 2.795953 2.877090 4.077425 4.094277 1.094278 6.113069 3.071772 2.535639 3.446977 4.822388 4.613064 0.000000 5.247818 2.859802 3.928166 5.313493 2.047893 2.172405 2.839600 3.523356 4.234626 4.573414 1.095036 6.518051 2.468359 3.075771 3.958174 4.610160 5.391698 1.767357 0.000000 2.896513 0.972422 4.863753 4.790650 5.274890 3.255938 1.943981 4.293024 2.581979 4.018093 3.965010 4.085859 3.471831 2.295836 5.210242 2.593311 4.708785 4.224034 3.742834 0.000000 4.719739 4.776271 0.972170 4.237897 2.758384 2.703906 3.520901 1.951078 4.038293 3.237593 2.659886 5.624691 3.587587 3.340158 2.232309 4.939296 3.358768 2.308746 3.735669 5.409043 0.000000 3.253729 4.731341 4.258413 0.972131 5.876274 3.949537 3.917786 3.247485 2.588773 1.951380 5.441546 2.885392 3.808191 4.637149 3.432973 2.422770 2.293550 5.915286 6.064958 4.960808 5.043564 0.000000 6.137252 4.398852 3.901044 4.823087 0.972376 2.541197 3.980549 3.223068 4.863770 4.533750 1.947064 7.129824 2.364413 4.483800 2.953775 5.145462 5.370540 2.845516 2.289163 5.361085 3.493960 5.742142 0.000000 2.093361 5.070300 4.363143 3.119901 6.976073 4.843429 4.131744 4.094280 2.761197 2.663996 6.183344 1.092525 5.220997 4.293828 4.758425 3.157024 2.101033 6.231504 6.831685 4.908515 5.331018 2.618486 7.167218 0.000000 2.086295 4.463227 5.286101 3.254583 7.231250 4.897111 3.994496 4.625496 2.552473 3.157556 6.333384 1.094766 4.987744 4.444696 5.298433 2.305472 3.211527 6.595270 6.740325 4.159707 6.215944 2.565541 7.241183 1.796876 0.000000 2.039089 5.026038 5.454211 4.480143 7.875397 5.586833 4.449893 5.240745 3.270768 3.899553 6.840429 1.094219 5.981661 4.469304 6.082214 3.504479 3.570399 6.822937 7.284413 4.536993 6.412266 3.934573 8.086254 1.759820 1.769215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4053174 0.6614319 0.5485440</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.13228 0.85945 0.93825 0.90436 0.99031 1.26652 1.19768 0.15962 0.42275 0.37674 1.13226 0.85952 0.94140 0.90010 1.16845 1.04152 1.26616 0.36918 0.27296 0.46649 1.13226 0.85952 0.94049 0.90723 1.08317 1.34199 1.04728 0.30208 0.51935 0.30880 1.13227 0.85950 0.94214 0.90211 1.06176 1.31299 1.09573 0.27562 0.50040 0.34136 1.13225 0.85959 0.94101 0.88875 1.22441 1.21258 1.03890 0.44046 0.43464 0.24477 1.17427 0.81398 0.72819 0.54137 0.87714 0.86751 0.91255 0.03994 0.03609 0.18494 1.17435 0.81397 0.74109 0.57574 0.89549 0.76756 0.92422 0.11046 0.04641 0.17655 1.17436 0.81399 0.74029 0.59159 0.90237 0.93368 0.74282 0.11615 0.17157 -0.00599 1.17439 0.81388 0.74830 0.54613 0.82253 0.90267 0.85827 0.03512 0.09581 0.15446 1.17436 0.81396 0.74723 0.56565 0.91544 0.88057 0.78816 0.16002 0.08924 0.01078 1.17432 0.81418 0.74172 0.60971 0.81356 0.86157 0.94919 0.09490 0.14978 0.23617 1.17428 0.81429 0.74909 0.65532 0.80075 0.91958 0.95189 0.10494 0.16909 0.19765 0.51574 0.23063 0.51679 0.22247 0.52118 0.21935 0.51671 0.22647 0.51886 0.23543 0.51994 0.25467 0.52134 0.23351 0.49637 0.15287 0.49356 0.13684 0.49981 0.16180 0.49766 0.15908 0.52138 0.26211 0.51994 0.28266 0.51659 0.23522</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6497 0.4426 -1.3552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0089</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.3031 -75.5395 -74.1999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8868 0.9102 0.8287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7111 -4.5253 -3.1858 0.8868 0.9102 0.8287</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.9945 10.5855 -1.8456 -6.2856 -6.5621 -19.7862 15.1663 3.0668 9.9523 1.8556</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1721.8662 -661.1884 -310.0102 39.3386 -50.6805 -51.0061 1.9370 5.0162 0.4174 -375.5583 -272.4868 -179.4825 1.3546 10.6825 -7.0021</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="-2.392793"
                                 y3="0.88786"
                                 z3="0.491027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.001383"
                                 y3="2.511069"
                                 z3="-0.547962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.381348"
                                 y3="-2.003898"
                                 z3="0.606545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.66584"
                                 y3="-2.061804"
                                 z3="-0.565329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.524959"
                                 y3="-0.339482"
                                 z3="0.104369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.180313"
                                 y3="0.362865"
                                 z3="-0.351543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.030586"
                                 y3="1.204865"
                                 z3="0.107608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6746"
                                 y3="-1.131465"
                                 z3="-0.332307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.260585"
                                 y3="0.351738"
                                 z3="-0.256258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.812191"
                                 y3="-1.076708"
                                 z3="0.10312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.432127"
                                 y3="0.583906"
                                 z3="0.509831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.693121"
                                 y3="0.352206"
                                 z3="0.060373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.401841"
                                 y3="0.661063"
                                 z3="-1.395482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.035743"
                                 y3="1.331131"
                                 z3="1.213744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.733096"
                                 y3="-1.552728"
                                 z3="-1.358112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.458066"
                                 y3="0.408499"
                                 z3="-1.350953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.843149"
                                 y3="-1.211296"
                                 z3="1.20546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.240125"
                                 y3="0.319735"
                                 z3="1.561679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.769076"
                                 y3="1.635925"
                                 z3="0.451483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.821596"
                                 y3="2.999176"
                                 z3="-0.279092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.360864"
                                 y3="-1.872114"
                                 z3="0.453214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.347278"
                                 y3="-2.965044"
                                 z3="-0.311842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.874645"
                                 y3="-0.065391"
                                 z3="-0.779957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.748804"
                                 y3="-0.739301"
                                 z3="0.221393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.870632"
                                 y3="0.563662"
                                 z3="-1.014559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.448128"
                                 y3="0.871628"
                                 z3="0.671348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.071343 0.000000 4.756022 4.861045 0.000000 3.216344 4.866404 3.265271 0.000000 6.056043 4.581077 2.759987 5.509925 0.000000 3.708454 2.459628 2.561233 3.745038 2.489680 0.000000 2.414026 1.461777 3.540996 3.714569 3.876457 1.544688 0.000000 3.763569 3.710999 1.463583 2.529325 2.990396 1.577700 2.479768 0.000000 1.458683 2.516623 3.643249 2.466767 4.848636 2.442783 1.540494 2.439389 0.000000 2.551137 3.735433 2.434077 1.464908 4.399360 2.499832 2.411742 1.550207 1.539697 0.000000 4.834521 3.279460 2.794677 4.994905 1.487053 1.535533 2.571445 2.596265 3.778481 3.667240 0.000000 1.470797 4.319687 5.621367 3.213848 7.251279 4.890823 3.760774 4.629521 2.453057 3.216113 6.146085 0.000000 4.243772 2.471811 3.333249 4.184952 2.785367 1.108064 2.146357 2.207347 2.912392 3.188666 2.167408 5.307876 0.000000 2.504894 2.120623 3.674133 4.163451 4.086595 2.206004 1.113332 2.993199 2.149501 2.762978 2.672868 3.957900 3.053473 0.000000 4.375724 4.208354 2.117466 2.577316 3.377175 2.209678 3.214944 1.110477 2.969148 2.179381 3.307736 5.023174 2.312895 3.939822 0.000000 2.120470 2.680955 4.208768 2.600533 5.244804 2.821692 2.190730 2.820885 1.113812 2.176539 4.315887 2.643952 2.871383 3.074398 2.940689 0.000000 2.705229 4.199888 2.436247 2.129760 4.588335 2.999439 2.775495 2.162096 2.180354 1.110957 3.799221 3.446462 3.912877 2.667566 3.028700 3.088220 0.000000 4.788840 3.778477 2.655005 5.045042 2.051613 2.187573 2.837940 2.853775 3.944729 3.659792 1.101379 6.120326 3.092576 2.514668 3.781855 4.708282 3.460856 0.000000 5.215942 3.072493 3.898480 5.863069 2.143380 2.188538 2.853449 3.558034 4.288147 4.506130 1.106202 6.600068 2.496190 2.922491 4.193728 4.756477 4.660828 1.801299 0.000000 2.742152 0.991609 5.537876 5.138891 5.494199 3.311046 1.998696 4.393590 2.683684 4.093776 4.128274 3.920121 3.414201 2.372446 4.929623 2.874993 4.464575 4.465644 3.909619 0.000000 5.496920 5.078864 1.000165 4.157855 1.955957 2.652633 3.912323 2.002271 4.308568 3.289911 2.457705 6.461630 3.279388 4.072212 2.456122 4.800045 3.356822 2.459161 3.531710 5.864622 0.000000 4.072170 5.644023 3.035232 0.990747 5.550270 4.179147 4.392921 2.729546 3.318380 2.006072 5.249199 4.079911 4.677669 4.743907 2.723467 3.531688 2.373180 5.212419 6.220607 5.987431 3.940828 0.000000 6.465668 4.659996 3.449164 5.893106 0.989666 2.761587 4.201446 3.402528 5.178691 4.875348 2.041077 7.625721 2.649786 4.606110 3.523601 5.384089 5.245241 2.881533 2.373436 5.630019 2.660167 5.991294 0.000000 2.135210 5.019958 5.297736 2.589727 7.285683 5.083229 4.197365 4.475140 2.758578 2.958299 6.327557 1.104724 5.577136 4.365578 4.821196 3.006193 3.103868 6.227776 6.940994 4.774436 6.218123 3.317469 7.718409 0.000000 2.134456 4.356741 6.066600 3.457743 7.534084 5.098231 4.051710 4.898781 2.726220 3.646105 6.484515 1.109821 5.287112 4.501190 5.078528 2.440842 4.152663 6.636102 6.883658 3.971052 6.849737 4.394644 7.774320 1.800037 0.000000 2.063294 4.893672 6.500433 4.227945 8.084452 5.743213 4.465817 5.591247 3.360233 4.164004 6.888162 1.101419 6.207919 4.469281 6.069702 3.639321 4.197585 6.769786 7.260890 4.310630 7.344254 5.030107 8.500167 1.812899 1.808487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3651101 0.6445318 0.4700660</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5050 NPrTT= 25494 LenC2= 4781 LenP2D= 16563.</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= 148 RedAO= T EigKep= 1.37D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">-650.159513858059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.201037966928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041524108869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.396327753759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195289786831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.403158945355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006831191596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.405966376712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002807431357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406003941075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037564363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406010520658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006579582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180091379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169570721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180338320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180336305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180365941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180366790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180366878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.406180366862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-650.406180367</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.485803910464e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.172445161162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.050581376702e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   939524096 MDV=   878646156</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646156 LenY=   878623811</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.04248887e+00 1.74114307e-01 -5.33161859e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005705019 0.024737609 0.021774780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014703737 0.023012377 -0.019178133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011739977 -0.002173283 0.026238662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011817818 -0.020240636 -0.027289859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028740535 -0.027389265 0.009046216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392610 0.013506687 0.009254911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004294930 -0.008787789 -0.006741092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002814143 -0.002535564 -0.017414146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008036934 -0.010888633 0.022122102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011601408 -0.001038709 -0.001250128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014520378 0.014778270 -0.001015602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018285320 0.003078771 0.006455356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003338836 0.001344347 -0.006551978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002221025 -0.009045104 0.010007295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001677047 -0.004452712 -0.009669357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003205164 -0.000934766 -0.012282845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444663 0.003240258 0.013543672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187261 -0.002921014 0.005567071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004347429 0.011836933 -0.000079904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010912447 0.012616328 0.003017950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015384092 -0.003333969 0.005674434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015021065 -0.001330392 -0.007143765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003813984 -0.002931102 -0.015027903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236761 -0.011967083 -0.000513924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003664344 -0.000648732 -0.012227691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761968 0.002467172 0.003683878</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028740535</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011722661</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436726948859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743792513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016843655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743698911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743952158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743960279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743961098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743961155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436743961159</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">-650.436743961</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.475272792170e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.129444401478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.029894940648e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   939524096 MDV=   878646156</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646156 LenY=   878623811</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-18.782813 -18.766890 -18.764339 -18.763529 -18.748777 -9.957848 -9.955098 -9.952262 -9.951222 -9.950618 -9.930233 -9.915848 -0.948988 -0.944209 -0.933336 -0.924506 -0.914734 -0.763895 -0.684079 -0.643219 -0.609231 -0.589724 -0.533080 -0.520890 -0.486617 -0.474671 -0.452332 -0.447572 -0.427597 -0.412593 -0.398295 -0.386823 -0.385081 -0.364596 -0.361961 -0.355743 -0.330527 -0.327314 -0.309432 -0.293112 -0.286042 -0.270229 -0.267744 -0.243096 -0.228600 -0.221926 -0.213546 -0.204293 0.011789 0.035079 0.043201 0.056449 0.071093 0.081994 0.098029 0.101210 0.113787 0.132465 0.138652 0.139240 0.150415 0.156946 0.164180 0.166699 0.167840 0.179846 0.182093 0.201090 0.210039 0.216604 0.233175 0.235211 0.256537 0.263193 0.279646 0.291088 0.302417 0.316498 0.329969 0.346642 0.355969 0.368977 0.383949 0.409418 0.416733 0.427194 0.432121 0.442448 0.445800 0.474743 0.491667 0.512769 0.526206 0.538458 0.582191 0.638648 0.656497 0.677965 0.691090 0.730755 0.752524 0.785052 0.801247 0.812003 0.828016 0.856950 0.864471 0.877401 0.883320 0.911105 0.919959 0.939654 0.962392 0.981411 1.003134 1.007149 1.018037 1.042029 1.069684 1.077667 1.089694 1.102749 1.130402 1.142453 1.153116 1.188213 1.216753 1.267276 1.320204 1.403552 1.490146 1.624343 1.682838 1.740849 1.768872 1.839255 22.410985 22.518606 22.540661 22.587075 22.633190 22.647873 22.681296 41.456646 41.484891 41.526912 41.554943 41.588993</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">29.119227 29.118103 29.118027 29.118114 29.117931 15.958393 15.959239 15.959273 15.957415 15.957894 15.958389 15.955976 2.394276 2.475329 2.532735 2.601268 2.622755 1.623025 1.633575 1.720096 1.726899 1.669189 1.343646 1.628503 1.457272 1.629455 1.447284 1.493772 1.305735 1.624036 1.463160 1.419795 1.623927 1.536881 1.462904 1.484855 1.494920 1.602594 1.968732 2.027925 1.962714 2.166514 2.134675 2.293791 2.164780 2.225890 2.229943 2.272811 1.486481 1.712406 1.631614 1.831191 1.762633 1.595297 1.706080 1.522527 1.304564 1.602526 1.837535 1.538265 1.405997 1.671868 1.318700 1.539254 1.806781 1.808285 1.275277 2.113673 1.599363 1.962701 1.656351 1.877965 1.496334 1.783173 1.701874 2.061140 1.389292 1.936880 1.577068 2.205602 1.538357 1.522097 2.238472 1.994842 2.097158 2.468495 2.266586 2.375469 1.900797 2.104428 2.133259 2.014856 2.043135 2.093187 2.083541 2.442665 2.410055 2.419432 2.452352 2.599129 2.715307 2.659725 2.894300 2.778245 2.769034 2.837290 2.889021 2.939862 3.039696 2.663949 2.921028 3.058075 2.902898 2.972037 2.801469 2.922067 2.778731 2.867795 2.676133 2.662817 2.630431 2.712225 2.693154 2.785152 2.763737 2.837274 2.935530 2.978496 3.206212 3.358039 3.526187 4.538498 4.585670 4.673744 5.222656 5.221507 57.417335 57.405871 57.392389 57.411480 57.401664 57.377293 57.378187 105.851982 105.853119 105.848020 105.842569 105.841979</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.475272792170D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2658S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T10:56:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.247956 -0.418032 -0.442174 -0.423879 -0.417349 -0.175970 -0.225848 -0.180829 -0.151580 -0.145408 -0.445091 -0.536879 0.253631 0.260733 0.259473 0.256816 0.245703 0.225398 0.245145 0.350754 0.369599 0.338388 0.343257 0.216508 0.197402 0.248189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.95785 -9.95510 -9.95226 -9.95122 -9.95062 -9.93023 -9.91585 -0.94899 -0.94421 -0.93334 -0.92451 -0.91473 -0.76389 -0.68408 -0.64322 -0.60923 -0.58972 -0.53308 -0.52089 -0.48662 -0.47467 -0.45233 -0.44757 -0.42760 -0.41259 -0.39830 -0.38682 -0.38508 -0.36460 -0.36196 -0.35574 -0.33053 -0.32731 -0.30943 -0.29311 -0.28604 -0.27023 -0.26774 -0.24310 -0.22860 -0.22193 -0.21355 -0.20429</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">0.01179 0.03508 0.04320 0.05645 0.07109 0.08199 0.09803 0.10121 0.11379 0.13247 0.13865 0.13924 0.15041 0.15695 0.16418 0.16670 0.16784 0.17985 0.18209 0.20109 0.21004 0.21660 0.23318 0.23521 0.25654 0.26319 0.27965 0.29109 0.30242 0.31650 0.32997 0.34664 0.35597 0.36898 0.38395 0.40942 0.41673 0.42719 0.43212 0.44245 0.44580 0.47474 0.49167 0.51277 0.52621 0.53846 0.58219 0.63865 0.65650 0.67796 0.69109 0.73075 0.75252 0.78505 0.80125 0.81200 0.82802 0.85695 0.86447 0.87740 0.88332 0.91110 0.91996 0.93965 0.96239 0.98141 1.00313 1.00715 1.01804 1.04203 1.06968 1.07767 1.08969 1.10275 1.13040 1.14245 1.15312 1.18821 1.21675 1.26728 1.32020 1.40355 1.49015 1.62434 1.68284 1.74085 1.76887 1.83925 22.41099 22.51861 22.54066 22.58707 22.63319 22.64787 22.68130 41.45665 41.48489 41.52691 41.55494 41.58899</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-18.78281 -18.76689 -18.76434 -18.76353 -18.74878 -9.95785 -9.95510 -9.95226 -9.95122 -9.95062 -9.93023 -9.91585 -0.94899 -0.94421 -0.93334 -0.92451 -0.91473 -0.76389 -0.68408 -0.64322 -0.60923 -0.58972 -0.53308 -0.52089 -0.48662 -0.47467 -0.45233 -0.44757 -0.42760 -0.41259 -0.39830 -0.38682 -0.38508 -0.36460 -0.36196 -0.35574 -0.33053 -0.32731 -0.30943 -0.29311 -0.28604 -0.27023 -0.26774 -0.24310 -0.22860 -0.22193 -0.21355 -0.20429 0.01179 0.03508 0.04320 0.05645 0.07109 0.08199 0.09803 0.10121 0.11379 0.13247 0.13865 0.13924 0.15041 0.15695 0.16418 0.16670 0.16784 0.17985 0.18209 0.20109 0.21004 0.21660 0.23318 0.23521 0.25654 0.26319 0.27965 0.29109 0.30242 0.31650 0.32997 0.34664 0.35597 0.36898 0.38395 0.40942 0.41673 0.42719 0.43212 0.44245 0.44580 0.47474 0.49167 0.51277 0.52621 0.53846 0.58219 0.63865 0.65650 0.67796 0.69109 0.73075 0.75252 0.78505 0.80125 0.81200 0.82802 0.85695 0.86447 0.87740 0.88332 0.91110 0.91996 0.93965 0.96239 0.98141 1.00313 1.00715 1.01804 1.04203 1.06968 1.07767 1.08969 1.10275 1.13040 1.14245 1.15312 1.18821 1.21675 1.26728 1.32020 1.40355 1.49015 1.62434 1.68284 1.74085 1.76887 1.83925 22.41099 22.51861 22.54066 22.58707 22.63319 22.64787 22.68130 41.45665 41.48489 41.52691 41.55494 41.58899</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="148">0.00001 0.58058 -0.00027 -0.00014 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.04993 0.06541 0.01359 -0.08954 -0.01532 0.02070 -0.01294 0.00765 0.01867 0.03908 0.02070 -0.01539 0.00037 -0.01527 0.00543 0.01229 0.00513 0.00732 0.00256 -0.01030 0.00913 0.01241 -0.00021 0.00144 -0.00270 0.00056 0.00295 0.00876 -0.00957 0.02537 -0.02611 0.00190 0.00623 -0.00205 0.00183 -0.00141 -0.00499 0.03698 -0.02886 0.02754 0.02022 0.01052 -0.01463 0.00434 -0.00086 -0.00580 -0.00207 -0.00264 0.00007 0.00571 0.00381 0.01538 -0.00064 0.00529 -0.00131 0.01357 -0.00163 -0.00557 0.00640 -0.01563 -0.00876 0.00759 0.01373 -0.00374 -0.00291 0.01857 0.00189 -0.01301 0.00457 -0.00244 -0.00832 -0.00701 0.00539 0.00066 -0.00931 -0.00783 0.00403 -0.00772 0.00506 0.00132 0.00095 -0.00609 -0.01109 -0.00377 0.00886 0.00623 -0.01373 0.01274 0.00482 0.01048 -0.00252 -0.00751 0.00297 0.00971 0.00764 -0.00032 -0.00210 0.00715 0.00593 0.00089 -0.00267 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.13237 0.85941 0.94213 0.91504 0.94321 1.24643 1.22527 0.15659 0.44044 0.42425 1.13234 0.85946 0.94446 0.91921 1.15283 1.02923 1.25901 0.37795 0.29389 0.47649 1.13232 0.85949 0.94042 0.92395 1.03592 1.22037 1.19067 0.25733 0.46220 0.44098 1.13234 0.85946 0.94386 0.91941 1.20493 0.97722 1.25964 0.45914 0.21578 0.47779 1.13234 0.85953 0.94283 0.90933 1.15392 1.17971 1.10341 0.40893 0.45147 0.32629 1.17430 0.81404 0.72438 0.56306 0.86561 0.86180 0.90672 0.03710 0.03840 0.16212 1.17442 0.81400 0.73565 0.59141 0.88904 0.75363 0.90873 0.09990 0.04331 0.15589 1.17445 0.81404 0.73571 0.58709 0.84857 0.82974 0.86231 0.08393 0.10887 0.11032 1.17442 0.81397 0.74079 0.54799 0.79116 0.87442 0.89292 -0.00825 0.10961 0.13714 1.17442 0.81403 0.74168 0.55050 0.83254 0.81173 0.91140 0.06851 0.05750 0.16533 1.17443 0.81418 0.74347 0.64516 0.77877 0.86824 0.93050 0.09872 0.19132 0.18992 1.17437 0.81430 0.74900 0.67402 0.74357 0.94783 0.93853 0.08798 0.19291 0.18795 0.51278 0.23004 0.51158 0.27431 0.51574 0.26835 0.50931 0.27466 0.50873 0.25990 0.51416 0.24235 0.51446 0.24571 0.48399 0.16234 0.46683 0.15210 0.48559 0.16085 0.48645 0.16408 0.51102 0.24332 0.51270 0.28535 0.51448 0.26235</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.285142 -0.444871 -0.463647 -0.449572 -0.467773 -0.147526 -0.165982 -0.155019 -0.074164 -0.127630 -0.434710 -0.510443 0.257181 0.214109 0.215909 0.216028 0.231370 0.243482 0.239828 0.353675 0.381077 0.353563 0.349477 0.245661 0.201954 0.223164</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">2.56763147e-02 2.47346522e-01 -5.15752805e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0653 0.6287 -1.3109</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4553</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.5552 -74.0019 -72.8055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0221 -5.5422 2.6282</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5656 -2.8810 -1.6846 1.0221 -5.5422 2.6282</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.3557 -3.3673 1.7073 -9.9249 17.1495 -23.4755 13.3302 3.1397 3.4487 11.6676</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1753.6458 -750.9777 -178.5372 44.0240 -135.3921 40.2192 32.6786 -31.9319 8.9268 -446.5746 -331.0224 -185.9544 -6.9622 -14.0396 11.4307</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">-650.436744</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.666E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.051E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3944439,-2.1419635,-1.2524805,0.7598771,-4.1205148,1.9539815</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0256763 0.2473465 -0.5157528</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="-2.39279251"
                        y3="0.88785988"
                        z3="0.49102742">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002253 -0.000028583 0.000016439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003573 0.000037615 0.000002845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027071 0.000016941 -0.000040097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032021 -0.000010697 0.000017301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000062066 -0.000009142 0.000034436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000038328 0.000018978 0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000047086 -0.000051674 0.000012368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004431 -0.000045512 0.000041053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000255 0.000050922 0.000014307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002077 -0.000021722 -0.000015221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043062 0.000021510 -0.000019522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001534 -0.000000841 -0.000023988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004539 0.000006228 0.000001412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008457 -0.000003819 -0.000005743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001464 0.000001444 -0.000016662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007941 0.000007438 -0.000012280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009377 0.000003727 -0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002564 -0.000009812 0.000005272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008044 0.000002112 0.000023134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011260 -0.000005736 0.000001269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011485 0.000016815 0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001238 0.000011229 -0.000022358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019533 0.000000274 -0.000013630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003300 0.000004514 0.000001591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005341 -0.000008682 -0.000000920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012804 -0.000003527 -0.000000033</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.00138305"
                        y3="2.51106916"
                        z3="-0.54796194"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.38134773"
                        y3="-2.00389789"
                        z3="0.60654543"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.66583965"
                        y3="-2.06180377"
                        z3="-0.56532925"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.52495858"
                        y3="-0.33948214"
                        z3="0.10436922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.18031325"
                        y3="0.36286472"
                        z3="-0.3515425"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03058595"
                        y3="1.20486518"
                        z3="0.10760789"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6745999"
                        y3="-1.13146514"
                        z3="-0.33230671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26058515"
                        y3="0.35173824"
                        z3="-0.25625785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81219069"
                        y3="-1.07670786"
                        z3="0.10311962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43212691"
                        y3="0.58390571"
                        z3="0.5098307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.69312134"
                        y3="0.35220596"
                        z3="0.0603731"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.40184108"
                        y3="0.66106309"
                        z3="-1.39548192"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.03574295"
                        y3="1.33113111"
                        z3="1.21374419"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.73309626"
                        y3="-1.55272752"
                        z3="-1.35811177"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.45806575"
                        y3="0.40849914"
                        z3="-1.35095258"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.84314889"
                        y3="-1.2112956"
                        z3="1.20545959"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.24012492"
                        y3="0.31973536"
                        z3="1.56167899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.76907603"
                        y3="1.63592489"
                        z3="0.45148309"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.82159611"
                        y3="2.99917617"
                        z3="-0.27909218"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.36086398"
                        y3="-1.87211361"
                        z3="0.45321423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34727798"
                        y3="-2.9650439"
                        z3="-0.31184212"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.87464491"
                        y3="-0.06539054"
                        z3="-0.77995654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.74880418"
                        y3="-0.73930062"
                        z3="0.2213929"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87063169"
                        y3="0.56366234"
                        z3="-1.01455898"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.44812767"
                        y3="0.87162765"
                        z3="0.67134798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07189999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14O5)]</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="-2.39279"
                        y3="0.88786"
                        z3="0.49103"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.00138"
                        y3="2.51107"
                        z3="-0.54796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.38135"
                        y3="-2.0039"
                        z3="0.60655"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.66584"
                        y3="-2.0618"
                        z3="-0.56533"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.52496"
                        y3="-0.33948"
                        z3="0.10437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.18031"
                        y3="0.36287"
                        z3="-0.35154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03059"
                        y3="1.20487"
                        z3="0.10761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6746"
                        y3="-1.13146"
                        z3="-0.33231"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26059"
                        y3="0.35174"
                        z3="-0.25626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81219"
                        y3="-1.07671"
                        z3="0.10312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43213"
                        y3="0.58391"
                        z3="0.50983"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.69312"
                        y3="0.35221"
                        z3="0.06037"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.40184"
                        y3="0.66106"
                        z3="-1.39548"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.03574"
                        y3="1.33113"
                        z3="1.21374"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7331"
                        y3="-1.55273"
                        z3="-1.35811"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.45807"
                        y3="0.4085"
                        z3="-1.35095"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.84315"
                        y3="-1.2113"
                        z3="1.20546"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.24012"
                        y3="0.31974"
                        z3="1.56168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.76908"
                        y3="1.63593"
                        z3="0.45148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8216"
                        y3="2.99918"
                        z3="-0.27909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.36086"
                        y3="-1.87211"
                        z3="0.45321"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34728"
                        y3="-2.96504"
                        z3="-0.31184"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.87465"
                        y3="-0.06539"
                        z3="-0.77996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7488"
                        y3="-0.7393"
                        z3="0.22139"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87063"
                        y3="0.56366"
                        z3="-1.01456"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.44813"
                        y3="0.87163"
                        z3="0.67135"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 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/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;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-8560.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=000132518-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">000132518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000430 0.000090 0.031227 0.010389</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">-3.941204e-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">801.5853969215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-2.392793"
                                 y3="0.88786"
                                 z3="0.491027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.001383"
                                 y3="2.511069"
                                 z3="-0.547962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.381348"
                                 y3="-2.003898"
                                 z3="0.606545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.66584"
                                 y3="-2.061804"
                                 z3="-0.565329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.524959"
                                 y3="-0.339482"
                                 z3="0.104369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.180313"
                                 y3="0.362865"
                                 z3="-0.351543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.030586"
                                 y3="1.204865"
                                 z3="0.107608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6746"
                                 y3="-1.131465"
                                 z3="-0.332307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.260585"
                                 y3="0.351738"
                                 z3="-0.256258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.812191"
                                 y3="-1.076708"
                                 z3="0.10312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.432127"
                                 y3="0.583906"
                                 z3="0.509831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.693121"
                                 y3="0.352206"
                                 z3="0.060373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.401841"
                                 y3="0.661063"
                                 z3="-1.395482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.035743"
                                 y3="1.331131"
                                 z3="1.213744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.733096"
                                 y3="-1.552728"
                                 z3="-1.358112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.458066"
                                 y3="0.408499"
                                 z3="-1.350953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.843149"
                                 y3="-1.211296"
                                 z3="1.20546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.240125"
                                 y3="0.319735"
                                 z3="1.561679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.769076"
                                 y3="1.635925"
                                 z3="0.451483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.821596"
                                 y3="2.999176"
                                 z3="-0.279092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.360864"
                                 y3="-1.872114"
                                 z3="0.453214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.347278"
                                 y3="-2.965044"
                                 z3="-0.311842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.874645"
                                 y3="-0.065391"
                                 z3="-0.779957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.748804"
                                 y3="-0.739301"
                                 z3="0.221393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.870632"
                                 y3="0.563662"
                                 z3="-1.014559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.448128"
                                 y3="0.871628"
                                 z3="0.671348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.071343 0.000000 4.756022 4.861045 0.000000 3.216344 4.866404 3.265271 0.000000 6.056043 4.581077 2.759987 5.509926 0.000000 3.708454 2.459627 2.561233 3.745038 2.489681 0.000000 2.414027 1.461778 3.540996 3.714569 3.876457 1.544688 0.000000 3.763569 3.710999 1.463583 2.529326 2.990396 1.577700 2.479768 0.000000 1.458683 2.516623 3.643249 2.466767 4.848636 2.442782 1.540494 2.439388 0.000000 2.551137 3.735433 2.434077 1.464908 4.399361 2.499832 2.411742 1.550207 1.539697 0.000000 4.834521 3.279459 2.794677 4.994906 1.487053 1.535533 2.571445 2.596266 3.778481 3.667240 0.000000 1.470796 4.319686 5.621367 3.213847 7.251279 4.890823 3.760774 4.629521 2.453057 3.216113 6.146085 0.000000 4.243772 2.471811 3.333249 4.184952 2.785368 1.108064 2.146357 2.207346 2.912392 3.188666 2.167409 5.307876 0.000000 2.504894 2.120623 3.674133 4.163451 4.086595 2.206004 1.113331 2.993199 2.149501 2.762978 2.672868 3.957900 3.053473 0.000000 4.375725 4.208355 2.117466 2.577316 3.377176 2.209679 3.214944 1.110477 2.969148 2.179382 3.307737 5.023173 2.312896 3.939822 0.000000 2.120470 2.680955 4.208768 2.600533 5.244805 2.821692 2.190730 2.820885 1.113812 2.176539 4.315888 2.643952 2.871383 3.074398 2.940689 0.000000 2.705230 4.199888 2.436248 2.129760 4.588336 2.999440 2.775495 2.162097 2.180355 1.110957 3.799221 3.446462 3.912877 2.667566 3.028700 3.088221 0.000000 4.788840 3.778477 2.655005 5.045042 2.051613 2.187574 2.837940 2.853775 3.944729 3.659792 1.101379 6.120325 3.092576 2.514668 3.781856 4.708282 3.460856 0.000000 5.215943 3.072493 3.898480 5.863070 2.143381 2.188538 2.853449 3.558034 4.288147 4.506130 1.106202 6.600068 2.496191 2.922491 4.193728 4.756478 4.660828 1.801300 0.000000 2.742152 0.991609 5.537875 5.138891 5.494199 3.311046 1.998696 4.393590 2.683684 4.093776 4.128273 3.920120 3.414201 2.372446 4.929623 2.874993 4.464575 4.465644 3.909619 0.000000 5.496921 5.078864 1.000164 4.157855 1.955958 2.652634 3.912324 2.002271 4.308568 3.289911 2.457706 6.461630 3.279388 4.072212 2.456123 4.800046 3.356822 2.459161 3.531710 5.864622 0.000000 4.072170 5.644023 3.035232 0.990747 5.550270 4.179147 4.392921 2.729546 3.318380 2.006072 5.249199 4.079911 4.677669 4.743907 2.723467 3.531688 2.373180 5.212419 6.220607 5.987431 3.940828 0.000000 6.465668 4.659996 3.449163 5.893106 0.989666 2.761588 4.201446 3.402527 5.178691 4.875348 2.041078 7.625721 2.649786 4.606110 3.523601 5.384089 5.245242 2.881534 2.373437 5.630019 2.660168 5.991294 0.000000 2.135210 5.019958 5.297736 2.589727 7.285683 5.083229 4.197365 4.475140 2.758578 2.958298 6.327557 1.104724 5.577136 4.365578 4.821196 3.006193 3.103868 6.227776 6.940994 4.774436 6.218123 3.317469 7.718409 0.000000 2.134456 4.356741 6.066600 3.457743 7.534085 5.098231 4.051710 4.898781 2.726220 3.646105 6.484516 1.109821 5.287113 4.501191 5.078528 2.440842 4.152663 6.636102 6.883658 3.971053 6.849738 4.394644 7.774321 1.800037 0.000000 2.063294 4.893672 6.500434 4.227945 8.084452 5.743213 4.465818 5.591247 3.360233 4.164005 6.888162 1.101420 6.207919 4.469282 6.069703 3.639321 4.197585 6.769786 7.260890 4.310630 7.344255 5.030108 8.500167 1.812900 1.808488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14O5</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="2.392698"
                                 y3="0.697342"
                                 z3="-0.595839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.197439"
                                 y3="2.554245"
                                 z3="0.483927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.63315"
                                 y3="-1.833976"
                                 z3="-0.527124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.433875"
                                 y3="-2.152039"
                                 z3="0.547207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.59627"
                                 y3="0.030965"
                                 z3="0.007374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.182822"
                                 y3="0.521465"
                                 z3="0.37233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.084071"
                                 y3="1.238936"
                                 z3="-0.143692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.817641"
                                 y3="-1.013387"
                                 z3="0.369344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.242049"
                                 y3="0.282471"
                                 z3="0.198921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.652214"
                                 y3="-1.104752"
                                 z3="-0.114723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.437564"
                                 y3="0.841401"
                                 z3="-0.452974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.652137"
                                 y3="0.051661"
                                 z3="-0.19565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.340357"
                                 y3="0.858352"
                                 z3="1.416119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.063202"
                                 y3="1.343497"
                                 z3="-1.251906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.879718"
                                 y3="-1.408184"
                                 z3="1.405414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.481023"
                                 y3="0.341131"
                                 z3="1.285212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.633159"
                                 y3="-1.262197"
                                 z3="-1.214302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.306552"
                                 y3="0.540977"
                                 z3="-1.504457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.674145"
                                 y3="1.921018"
                                 z3="-0.406713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.049449"
                                 y3="2.959156"
                                 z3="0.178291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.590611"
                                 y3="-1.609171"
                                 z3="-0.345297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.025154"
                                 y3="-3.026458"
                                 z3="0.323783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.888989"
                                 y3="0.352744"
                                 z3="0.896313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.601685"
                                 y3="-1.043127"
                                 z3="-0.334609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.884794"
                                 y3="0.265804"
                                 z3="0.868172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.430503"
                                 y3="0.487398"
                                 z3="-0.841719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07189999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,6,8,7,10,9,5,3,2,4,1/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s1s7;s4s8s9;s5s6;s1;s6;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;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">1.3651100 0.6445318 0.4700660</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= 5050 NPrTT= 25494 LenC2= 4781 LenP2D= 16563.</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= 148 RedAO= T EigKep= 1.37D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</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">-650.217526500010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.246630586612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029104086602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.423238672782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176608086170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.433432181943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010193509161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436611814984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003179633040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436666684437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054869453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436674788162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008103725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748089147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073300985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748277204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748283210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748306218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748307151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748307276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748307279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.436748307281</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">-650.436748307</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.475273050507e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.129444263835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.029894813556e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62532089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86338 IEndB=       86338 NGot=   939524096 MDV=   878645908</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645908 LenY=   878623563</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=  11026 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523684 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=62453412.</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= 11026 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 8.18D+01 1.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 9.18D+00 3.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 2.88D-02 1.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 1.07D-05 2.81D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 6.84D-10 2.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 4.06D-14 2.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 356 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 90.32 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">107.795 1.009 90.379 -1.768 0.652 72.775</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">147.707 3.708 140.370 -2.598 3.419 127.035</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">PT1008.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T11:01:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.78280 -18.76689 -18.76435 -18.76353 -18.74879 -9.95785 -9.95509 -9.95227 -9.95123 -9.95062 -9.93023 -9.91585 -0.94899 -0.94421 -0.93334 -0.92450 -0.91474 -0.76390 -0.68408 -0.64322 -0.60923 -0.58972 -0.53308 -0.52089 -0.48662 -0.47467 -0.45233 -0.44757 -0.42760 -0.41259 -0.39829 -0.38682 -0.38508 -0.36460 -0.36197 -0.35574 -0.33053 -0.32732 -0.30943 -0.29312 -0.28604 -0.27023 -0.26775 -0.24309 -0.22860 -0.22193 -0.21355 -0.20429</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">0.01180 0.03507 0.04319 0.05644 0.07110 0.08199 0.09803 0.10121 0.11379 0.13248 0.13865 0.13925 0.15041 0.15694 0.16417 0.16670 0.16784 0.17985 0.18211 0.20109 0.21003 0.21658 0.23317 0.23522 0.25655 0.26320 0.27964 0.29109 0.30241 0.31649 0.32996 0.34664 0.35597 0.36898 0.38397 0.40939 0.41673 0.42719 0.43211 0.44243 0.44577 0.47476 0.49165 0.51276 0.52620 0.53847 0.58219 0.63865 0.65650 0.67797 0.69109 0.73076 0.75251 0.78505 0.80126 0.81200 0.82802 0.85695 0.86447 0.87741 0.88332 0.91109 0.91996 0.93965 0.96240 0.98141 1.00313 1.00714 1.01803 1.04204 1.06969 1.07766 1.08971 1.10275 1.13041 1.14246 1.15311 1.18822 1.21676 1.26727 1.32020 1.40355 1.49014 1.62434 1.68285 1.74085 1.76886 1.83925 22.41098 22.51861 22.54066 22.58707 22.63319 22.64787 22.68130 41.45666 41.48489 41.52691 41.55494 41.58898</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.285084 -0.444829 -0.463648 -0.449558 -0.467810 -0.147677 -0.165923 -0.154964 -0.074375 -0.127563 -0.434623 -0.510482 0.257201 0.214110 0.215876 0.216106 0.231379 0.243456 0.239826 0.353666 0.381071 0.353580 0.349460 0.245682 0.201964 0.223160</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">-0.285084 -0.091163 -0.082577 -0.095979 -0.118351 0.109524 0.048187 0.060911 0.141731 0.103816 0.048660 0.160324</array>
                     </list>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
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