<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238770</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.38211"
                        y3="0.81497"
                        z3="-0.66579"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.63353"
                        y3="-1.87014"
                        z3="-0.23079"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.39806"
                        y3="2.82466"
                        z3="-0.36306"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.29475"
                        y3="-1.55788"
                        z3="0.8475"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.75546"
                        y3="0.55216"
                        z3="0.75446"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.98528"
                        y3="-0.38932"
                        z3="0.67103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11025"
                        y3="0.43081"
                        z3="-0.30416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66118"
                        y3="-0.90239"
                        z3="-0.09511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17249"
                        y3="1.48664"
                        z3="-0.18737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56777"
                        y3="-0.09906"
                        z3="0.33183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.67115"
                        y3="-1.17058"
                        z3="0.2264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.17517"
                        y3="1.21958"
                        z3="0.13033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.46454"
                        y3="-0.12571"
                        z3="-0.4329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.24641"
                        y3="-3.24954"
                        z3="0.0044"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.74708"
                        y3="3.27338"
                        z3="-0.65959"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.03249"
                        y3="-2.1881"
                        z3="0.39067"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.88453"
                        y3="2.05056"
                        z3="0.21537"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4564"
                        y3="-0.47731"
                        z3="0.60214"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.37861"
                        y3="-0.9621"
                        z3="-1.13759"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.34328"
                        y3="0.4930"
                        z3="-0.64692"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.90104"
                        y3="-3.3794"
                        z3="1.03435"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.49199"
                        y3="-3.56208"
                        z3="-0.72426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.19623"
                        y3="-3.77377"
                        z3="-0.16361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.41688"
                        y3="3.02192"
                        z3="0.16813"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.09311"
                        y3="2.82886"
                        z3="-1.59976"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6003"
                        y3="4.35632"
                        z3="-0.75212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C9H11NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</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/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-20668.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=000238770.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000238770</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 14 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 5 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 13 8 14 9 15 6 6 10 8 9 11 12 11 12 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3769 1.4528 1.3786 1.4519 1.3682 1.4523 1.2217 1.2192 1.4861 1.4222 1.417 1.3966 1.4101 1.4011 1.3905 1.0922 1.0959 1.0932 1.0971 1.0958 1.0941 1.0944 1.0978 1.0941 1.096 1.0968</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 8 9 4 4 5 1 1 8 2 2 7 3 3 7 6 6 11 8 8 10 9 9 10 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">13 14 15 5 10 10 8 9 9 7 11 11 7 12 12 11 12 12 10 16 16 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">117.739 117.578 118.784 124.6614 117.478 117.8606 126.2832 115.1543 118.5158 114.8899 124.1071 121.0026 127.5167 111.8201 120.6599 118.5664 119.1818 122.2518 118.7472 121.9483 119.3032 118.821 119.5049 121.6738 110.7615 109.4084 101.5707 111.248 111.8698 111.581 110.4534 110.3202 101.4325 112.0412 111.1316 110.9862 110.0711 110.066 101.4196 111.2522 111.8824 111.7377</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">13 13 7 7 7 14 14 8 8 8 15 15 9 9 9 4 4 5 5 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 12 12 6 6 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 7 13 13 13 8 8 14 14 14 9 9 15 15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">8 9 18 19 20 7 11 21 22 23 7 12 24 25 26 11 12 11 12 2 11 2 11 3 12 3 12 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">19.9405 -162.5968 51.9347 -71.0549 170.8978 -178.4376 1.3448 61.6975 -62.7197 179.6007 2.356 -178.3061 62.0194 -60.9584 -179.3854 -0.3245 179.6698 179.7257 -0.28 -2.4358 177.7744 -179.8219 0.3883 1.555 -177.7305 179.2273 -0.0581 179.7985 0.198 -0.4318 179.9677 -179.6065 0.5754 -0.217 179.9649 -179.8593 -0.248 0.1465 179.7578 -179.8185 -0.0045 0.1756 179.9897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">121</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= 6328 NPrTT= 32733 LenC2= 5801 LenP2D= 19639.</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= 172 RedAO= T EigKep= 2.80D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 26 out of a maximum of 121</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">0.00178 0.00266 0.00552 0.00884 0.01017 0.01253 0.01676 0.01940 0.01961 0.01970 0.02029 0.02073 0.02094 0.02105 0.02145 0.02429 0.09930 0.10008 0.10049 0.10459 0.10618 0.10710 0.10786 0.15352 0.15762 0.15984 0.15996 0.16004 0.16014 0.16030 0.16134 0.16236 0.16306 0.16759 0.18168 0.23308 0.24025 0.24629 0.24691 0.24901 0.25011 0.25030 0.25721 0.29536 0.30031 0.33913 0.33944 0.34005 0.34047 0.34156 0.34189 0.34317 0.34341 0.34492 0.34654 0.34713 0.36766 0.37896 0.38424 0.39448 0.39955 0.42691 0.42915 0.45602 0.45844 0.47565 0.50353 0.55243 0.61681 0.72795 0.85198 0.95085</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.87179681D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196799 0.00000522 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000254 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">2.64116 2.80148 2.64743 2.77654 2.63365 2.78872 2.44789 2.44149 2.79281 2.71388 2.70214 2.65736 2.67259 2.66870 2.65000 2.06199 2.06267 2.09209 2.07901 2.07907 2.09070 2.09004 2.07769 2.09073 2.07920 2.08044 2.07552 2.04964 2.12311 2.15949 2.05824 2.06545 2.14137 2.06183 2.07470 2.01580 2.15359 2.11329 2.19421 1.99116 2.09692 2.06351 2.07758 2.14208 2.06148 2.14802 2.07348 2.07773 2.09140 2.11398 1.92112 1.93142 1.82660 1.92529 1.92157 1.93577 1.94045 1.93584 1.83215 1.91741 1.91806 1.91839 1.93762 1.93978 1.81554 1.91639 1.91608 1.93657 0.96784 -2.28542 1.04171 -1.09094 3.10601 3.06130 -0.04665 1.10784 -1.03114 -3.10225 0.49110 -2.69609 0.83944 -1.29903 2.89916 -0.00850 3.12840 3.13299 -0.01329 -0.07125 3.03754 -3.10039 0.00840 0.06652 -3.02694 3.10081 0.00736 3.08867 -0.03049 -0.01746 -3.13662 -3.11218 0.04333 -0.01340 -3.14107 -3.13509 -0.01495 0.01138 3.13152 -3.13267 -0.00518 0.00401 3.13150</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">-0.00002 0.00002 0.00000 0.00000 0.00003 0.00006 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00006 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00008 0.00003 -0.00048 -0.00001 0.00001 -0.00001 0.00021 -0.00023 0.00001 0.00009 -0.00001 -0.00008 -0.00036 0.00027 0.00007 0.00000 0.00002 -0.00002 0.00007 -0.00003 -0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00006 0.00010 0.00005 -0.00003 0.00003 -0.00056 -0.00068 -0.00027 -0.00025 -0.00029 -0.00015 -0.00001 0.00005 0.00004 0.00004 0.00459 0.00419 -0.00224 -0.00220 -0.00226 0.00000 -0.00008 -0.00002 -0.00011 -0.00015 -0.00028 -0.00002 -0.00015 -0.00010 0.00033 -0.00020 0.00023 -0.00016 -0.00013 -0.00002 0.00001 0.00026 0.00029 -0.00014 -0.00010 0.00002 0.00000 0.00011 0.00008 0.00005 0.00002 -0.00003 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 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 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00022 -0.00031 0.00027 0.00025 0.00026 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00024 0.00012 0.00015 0.00015 0.00015 -0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00011 0.00006 -0.00006 0.00006 -0.00015 -0.00002 -0.00011 -0.00005 -0.00005 0.00000 0.00010 0.00010 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">-0.00003 0.00004 -0.00002 0.00000 0.00002 0.00007 -0.00001 0.00002 -0.00006 -0.00004 0.00003 0.00002 -0.00007 -0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00008 0.00003 -0.00049 -0.00001 0.00002 -0.00001 0.00023 -0.00027 0.00002 0.00010 -0.00002 -0.00009 -0.00039 0.00031 0.00006 0.00002 0.00003 -0.00005 0.00010 -0.00006 -0.00005 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00006 0.00012 0.00006 -0.00003 0.00002 -0.00078 -0.00099 0.00000 -0.00001 -0.00003 -0.00018 0.00001 0.00006 0.00005 0.00005 0.00484 0.00431 -0.00209 -0.00205 -0.00211 -0.00003 -0.00011 0.00000 -0.00008 -0.00014 -0.00032 0.00009 -0.00009 -0.00016 0.00039 -0.00035 0.00021 -0.00026 -0.00018 -0.00007 0.00002 0.00036 0.00039 -0.00015 -0.00012 0.00004 -0.00004 0.00012 0.00004 0.00007 0.00003 -0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">2.64113 2.80152 2.64741 2.77654 2.63367 2.78879 2.44788 2.44151 2.79275 2.71383 2.70217 2.65738 2.67252 2.66869 2.65006 2.06200 2.06267 2.09208 2.07899 2.07907 2.09070 2.09003 2.07770 2.09077 2.07919 2.08043 2.07560 2.04967 2.12261 2.15948 2.05826 2.06544 2.14161 2.06156 2.07472 2.01590 2.15357 2.11321 2.19382 1.99147 2.09698 2.06353 2.07761 2.14203 2.06158 2.14796 2.07343 2.07769 2.09143 2.11397 1.92109 1.93143 1.82657 1.92530 1.92158 1.93579 1.94044 1.93584 1.83215 1.91742 1.91805 1.91838 1.93750 1.93973 1.81566 1.91646 1.91606 1.93658 0.96706 -2.28641 1.04170 -1.09095 3.10598 3.06111 -0.04663 1.10790 -1.03110 -3.10220 0.49594 -2.69178 0.83735 -1.30108 2.89705 -0.00854 3.12829 3.13299 -0.01337 -0.07138 3.03722 -3.10030 0.00830 0.06636 -3.02655 3.10047 0.00757 3.08841 -0.03067 -0.01752 -3.13660 -3.11183 0.04372 -0.01355 -3.14119 -3.13504 -0.01498 0.01150 3.13156 -3.13260 -0.00515 0.00400 3.13145</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">0.000018 0.000005 0.008480 0.001968</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">-5.739679e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 13 8 14 9 15 6 6 10 8 9 11 12 11 12 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3976 1.4825 1.401 1.4693 1.3937 1.4757 1.2954 1.292 1.4779 1.4361 1.4299 1.4062 1.4143 1.4122 1.4023 1.0912 1.0915 1.1071 1.1002 1.1002 1.1064 1.106 1.0995 1.1064 1.1003 1.1009</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 8 9 4 4 5 1 1 8 2 2 7 3 3 7 6 6 11 8 8 10 9 9 10 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">13 14 15 5 10 10 8 9 9 7 11 11 7 12 12 11 12 12 10 16 16 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">118.9185 117.4358 121.645 123.7298 117.9285 118.3418 122.6917 118.1339 118.8716 115.4968 123.3918 121.0828 125.7192 114.0849 120.1449 118.2306 119.0364 122.7324 118.114 123.0722 118.8016 119.045 119.8281 121.1219 110.0719 110.6622 104.6565 110.3108 110.098 110.9112 111.1795 110.9154 104.9743 109.8598 109.8966 109.9156 111.0175 111.1414 104.0229 109.8013 109.7834 110.957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">13 13 7 7 7 14 14 8 8 8 15 15 9 9 9 4 4 5 5 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 12 12 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 7 13 13 13 8 8 14 14 14 9 9 15 15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">8 9 18 19 20 7 11 21 22 23 7 12 24 25 26 11 12 11 12 2 11 2 11 3 12 3 12 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">55.453 -130.9448 59.6855 -62.5065 177.9611 175.3993 -2.6727 63.4745 -59.0802 -177.746 28.138 -154.4745 48.0961 -74.4287 166.1099 -0.4872 179.244 179.5072 -0.7615 -4.0821 174.0382 -177.6392 0.4811 3.8112 -173.4307 177.6636 0.4217 176.9678 -1.7469 -1.0002 -179.7149 -178.3149 2.4823 -0.7675 -179.9703 -179.6273 -0.8564 0.652 179.4229 -179.4888 -0.2967 0.2297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.382111"
                                 y3="0.814966"
                                 z3="-0.665785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.633526"
                                 y3="-1.870135"
                                 z3="-0.230787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.398056"
                                 y3="2.82466"
                                 z3="-0.363055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.294745"
                                 y3="-1.55788"
                                 z3="0.847498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.755459"
                                 y3="0.552164"
                                 z3="0.754456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.985275"
                                 y3="-0.389315"
                                 z3="0.671033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.110246"
                                 y3="0.430808"
                                 z3="-0.304162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.661178"
                                 y3="-0.902386"
                                 z3="-0.095114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.172489"
                                 y3="1.48664"
                                 z3="-0.187367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.567767"
                                 y3="-0.099058"
                                 z3="0.331825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.671145"
                                 y3="-1.170581"
                                 z3="0.226399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.175172"
                                 y3="1.219582"
                                 z3="0.130332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.464544"
                                 y3="-0.125711"
                                 z3="-0.432896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.24641"
                                 y3="-3.249537"
                                 z3="0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.747081"
                                 y3="3.27338"
                                 z3="-0.659592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.032486"
                                 y3="-2.188103"
                                 z3="0.390672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.88453"
                                 y3="2.050564"
                                 z3="0.215367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.456403"
                                 y3="-0.477313"
                                 z3="0.602144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.378612"
                                 y3="-0.962097"
                                 z3="-1.137594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.343284"
                                 y3="0.492999"
                                 z3="-0.646917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.90104"
                                 y3="-3.379401"
                                 z3="1.034353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.491986"
                                 y3="-3.562075"
                                 z3="-0.724256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.196226"
                                 y3="-3.773772"
                                 z3="-0.163607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.41688"
                                 y3="3.021921"
                                 z3="0.168129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.093108"
                                 y3="2.828858"
                                 z3="-1.599759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.6003"
                                 y3="4.356322"
                                 z3="-0.752117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7859976 0.4729946 0.2974974</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.10847 -0.03802 -0.02198 0.00932 0.04192 0.05934 0.07662 0.07717 0.09470 0.09992 0.11186 0.13314 0.14720 0.15206 0.15573 0.16031 0.16679 0.17255 0.17773 0.18164 0.18650 0.20170 0.20404 0.21342 0.22579 0.23175 0.25064 0.26296 0.26713 0.27091 0.27189 0.28723 0.29428 0.29724 0.29865 0.32330 0.32618 0.33370 0.33718 0.34380 0.35438 0.38049 0.39043 0.40463 0.40939 0.41645 0.42103 0.42849 0.43216 0.48350 0.50006 0.51284 0.52904 0.53175 0.56293 0.57145 0.59351 0.60152 0.60740 0.64832 0.67921 0.68576 0.69499 0.70641 0.73118 0.75558 0.78660 0.79278 0.81368 0.82360 0.84320 0.85187 0.87321 0.88361 0.90101 0.93968 0.95597 0.97535 1.01417 1.03407 1.04312 1.06193 1.06959 1.08339 1.08645 1.11097 1.12077 1.13299 1.13694 1.14479 1.19016 1.27843 1.32085 1.36034 1.36568 1.42073 1.58096 1.74322 1.79708 1.81324 1.85281 22.22732 22.50319 22.51861 22.53606 22.56621 22.57932 22.66373 22.69559 22.78083 31.34766 41.47983 41.53140 41.56163 41.56995 41.61633</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.81394 -18.80997 -18.79934 -18.78513 -18.78495 -14.20991 -9.98840 -9.98562 -9.98034 -9.96697 -9.95776 -9.95068 -9.94062 -9.92193 -9.91632 -1.16088 -1.01502 -0.99816 -0.99035 -0.98258 -0.81165 -0.74103 -0.71441 -0.68088 -0.66784 -0.63711 -0.60900 -0.56213 -0.53436 -0.50161 -0.49068 -0.48530 -0.47988 -0.46570 -0.45402 -0.44834 -0.43248 -0.43025 -0.41305 -0.40891 -0.39890 -0.39697 -0.37207 -0.36648 -0.35523 -0.32838 -0.32039 -0.30631 -0.29678 -0.28278 -0.26973 -0.26532 -0.25002 -0.23142 -0.20741 -0.19127 -0.10847 -0.03802 -0.02198 0.00932 0.04192 0.05934 0.07662 0.07717 0.09470 0.09992 0.11186 0.13314 0.14720 0.15206 0.15573 0.16031 0.16679 0.17255 0.17773 0.18164 0.18650 0.20170 0.20404 0.21342 0.22579 0.23175 0.25064 0.26296 0.26713 0.27091 0.27189 0.28723 0.29428 0.29724 0.29865 0.32330 0.32618 0.33370 0.33718 0.34380 0.35438 0.38049 0.39043 0.40463 0.40939 0.41645 0.42103 0.42849 0.43216 0.48350 0.50006 0.51284 0.52904 0.53175 0.56293 0.57145 0.59351 0.60152 0.60740 0.64832 0.67921 0.68576 0.69499 0.70641 0.73118 0.75558 0.78660 0.79278 0.81368 0.82360 0.84320 0.85187 0.87321 0.88361 0.90101 0.93968 0.95597 0.97535 1.01417 1.03407 1.04312 1.06193 1.06959 1.08339 1.08645 1.11097 1.12077 1.13299 1.13694 1.14479 1.19016 1.27843 1.32085 1.36034 1.36568 1.42073 1.58096 1.74322 1.79708 1.81324 1.85281 22.22732 22.50319 22.51861 22.53606 22.56621 22.57932 22.66373 22.69559 22.78083 31.34766 41.47983 41.53140 41.56163 41.56995 41.61633</array>
                     <matrix cols="172"
                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13227 0.85939 0.94048 0.89934 0.97357 1.19728 1.28412 0.16163 0.36625 0.46432 1.13227 0.85939 0.93953 0.90025 1.17266 0.97737 1.30681 0.37989 0.15527 0.48019 1.13228 0.85938 0.94446 0.89230 1.10436 1.04701 1.30004 0.26665 0.24620 0.45881 1.13258 0.85896 0.98021 0.90338 1.33421 0.95853 1.06205 0.41694 0.19128 0.36037 1.13259 0.85894 0.98150 0.90377 1.18308 1.10411 1.06549 0.32415 0.27278 0.35917 1.15950 0.83052 0.90105 0.56139 1.02779 0.96788 0.98567 0.19206 0.06067 0.28980 1.17430 0.81393 0.76425 0.30824 0.78603 0.93370 0.86198 -0.01657 0.12784 0.20937 1.17435 0.81394 0.76979 0.27809 0.87947 0.83574 0.85662 -0.05370 -0.12452 0.20204 1.17435 0.81392 0.77122 0.30131 0.94564 0.78874 0.83480 -0.08422 -0.03061 0.19538 1.17433 0.81390 0.76318 0.36515 0.78725 0.95423 0.85549 -0.04914 -0.31288 0.21306 1.17421 0.81406 0.73928 0.56989 0.89644 0.95236 0.82641 0.16601 0.15928 0.26248 1.17428 0.81403 0.74639 0.58382 0.91586 0.93986 0.79470 0.19838 0.16929 0.21716 1.17435 0.81418 0.75454 0.67617 0.78280 0.88018 0.97653 0.10922 0.13175 0.19964 1.17434 0.81425 0.75191 0.68717 0.97480 0.69830 0.97350 0.20645 0.06617 0.18468 1.17435 0.81419 0.75436 0.67636 0.73167 0.94190 0.96860 0.06862 0.17743 0.19489 0.50576 0.19934 0.50100 0.19310 0.51670 0.25501 0.51211 0.23330 0.51818 0.26112 0.51558 0.24920 0.51556 0.24745 0.51419 0.24446 0.51678 0.25642 0.51421 0.24468 0.51727 0.25691</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.1915 -1.8139 -0.8604</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4665</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.5196 -77.1546 -87.9869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1602 -4.1520 -0.1268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.9659 10.3991 -0.4332 2.1602 -4.1520 -0.1268</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.1688 -39.1576 3.9881 -31.2731 7.8834 -21.7063 1.8330 -5.7461 -5.5831 6.2716</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2636.8481 -1548.3538 -214.1456 118.5685 -309.2189 101.7880 79.1541 -234.7814 89.7612 -688.4675 -445.7223 -324.5966 41.7233 -79.2261 29.7449</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="-2.335328"
                                 y3="0.598881"
                                 z3="-1.041619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.575458"
                                 y3="-2.00754"
                                 z3="-0.369799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.423741"
                                 y3="2.755697"
                                 z3="-0.673692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.278536"
                                 y3="-1.594213"
                                 z3="1.111487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.753219"
                                 y3="0.627748"
                                 z3="0.903275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.945102"
                                 y3="-0.376866"
                                 z3="0.820179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078731"
                                 y3="0.336897"
                                 z3="-0.48869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.632347"
                                 y3="-0.990727"
                                 z3="-0.171516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.15812"
                                 y3="1.423632"
                                 z3="-0.361669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.560496"
                                 y3="-0.127913"
                                 z3="0.367347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.682203"
                                 y3="-1.229244"
                                 z3="0.267234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.169945"
                                 y3="1.18367"
                                 z3="0.061211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.544579"
                                 y3="0.109478"
                                 z3="-0.337388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.132532"
                                 y3="-3.392383"
                                 z3="-0.158092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.787764"
                                 y3="3.312931"
                                 z3="-0.591836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.056745"
                                 y3="-2.22432"
                                 z3="0.51252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.868243"
                                 y3="2.01712"
                                 z3="0.156862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.594526"
                                 y3="0.544875"
                                 z3="0.679259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.5439"
                                 y3="-0.989324"
                                 z3="-0.282625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.386717"
                                 y3="0.471814"
                                 z3="-0.945627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.837976"
                                 y3="-3.56129"
                                 z3="0.894867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.290122"
                                 y3="-3.64441"
                                 z3="-0.828959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.006791"
                                 y3="-4.011305"
                                 z3="-0.405957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.268824"
                                 y3="3.045248"
                                 z3="0.367838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.409537"
                                 y3="2.965025"
                                 z3="-1.430255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.634395"
                                 y3="4.402018"
                                 z3="-0.640756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.796815 0.000000 2.905408 4.909912 0.000000 6.400078 5.091788 5.984600 0.000000 6.391702 6.079495 4.945906 2.281620 0.000000 5.683424 4.950819 4.836703 1.295366 1.291978 0.000000 1.397642 2.399429 2.512734 5.027477 5.036854 4.291133 0.000000 2.486781 1.400958 3.785683 4.159963 4.796647 3.762768 1.436121 0.000000 2.425444 3.712392 1.393668 4.805017 4.187134 3.777373 1.429913 2.467829 0.000000 4.206051 3.729690 3.651872 2.378117 2.380394 1.477893 2.813248 2.417308 2.427427 0.000000 3.763062 2.471556 4.241251 2.754435 3.644737 2.480525 2.474895 1.406212 2.852966 1.412214 0.000000 3.720907 4.231646 2.356096 3.642234 2.773342 2.482435 2.464946 2.833799 1.414273 1.402319 2.470322 0.000000 1.482479 2.891411 4.105510 7.180300 7.420627 6.610026 2.480931 3.117541 3.632588 5.158953 4.474755 4.851753 0.000000 4.261164 1.469283 6.210243 4.929784 6.415490 5.165022 3.744291 2.453225 4.917816 4.264416 2.855405 5.127353 4.255954 0.000000 2.805031 5.329333 1.475727 7.255947 6.336250 6.165096 3.061070 4.475839 2.505627 4.895946 5.241192 3.702468 3.662411 6.751199 0.000000 4.678886 2.784596 5.329120 2.385823 3.944357 2.659630 3.481740 2.200611 3.943052 2.160963 1.091157 3.439606 5.228876 2.570414 6.322340 0.000000 4.595408 5.323001 2.547254 3.992739 2.457768 2.707542 3.453193 3.925293 2.174224 2.177196 3.457998 1.091517 5.760384 6.194075 3.950451 4.332994 0.000000 2.133054 3.419355 4.095374 7.211207 7.351627 6.605770 2.781472 3.443313 3.696570 5.208089 4.648406 4.846672 1.107085 4.718535 3.541497 5.415771 5.681747 0.000000 2.135208 2.217911 4.890144 6.989640 7.567643 6.610478 2.806846 2.913673 4.158378 5.217217 4.268472 5.201967 1.100166 3.406596 4.657147 4.829431 6.206702 1.811505 0.000000 2.057561 3.792354 4.582058 8.200993 8.348731 7.589064 3.342120 4.102874 4.373556 6.119879 5.482571 5.691832 1.100199 5.112919 3.866739 6.247128 6.536664 1.809187 1.812411 0.000000 4.826911 2.134807 6.521986 4.567493 6.215077 4.945484 4.143435 2.790565 5.185609 4.221259 2.853648 5.219327 4.724266 1.106353 7.096992 2.350244 6.243952 4.950318 3.914527 5.678636 0.000000 4.715253 2.131257 6.403385 4.550160 6.131931 4.884995 4.072897 2.755246 5.091251 4.149902 2.824904 5.121967 4.992475 1.105999 7.120657 2.372820 6.138673 5.544720 4.234977 5.808528 1.810698 0.000000 4.665384 2.049982 6.954858 6.006634 7.510833 6.263689 4.446909 3.326852 5.740913 5.329565 3.927307 6.107181 4.398902 1.099468 7.329867 3.663628 7.188502 4.945440 3.392680 5.104277 1.805765 1.805684 0.000000 2.824129 5.153206 2.138447 7.269857 6.511222 6.253039 3.079793 4.388401 2.759871 4.973193 5.195187 3.922324 3.277750 6.558266 1.106366 6.232872 4.268124 2.847162 4.280968 3.582349 6.780224 7.078072 7.103686 0.000000 2.398996 5.152345 2.135320 7.720186 6.991980 6.701107 3.092676 4.515618 2.930298 5.344043 5.480166 4.267363 3.261415 6.608008 1.100267 6.535961 4.660136 3.422189 4.270914 3.218728 7.104139 6.966929 7.062617 1.805374 0.000000 3.887911 6.415554 2.043805 7.947455 6.756888 6.778189 4.105740 5.505088 3.335875 5.634171 6.156475 4.326066 4.708157 7.825440 1.100921 7.244353 4.311891 4.523506 5.730710 4.807778 8.149031 8.160116 8.424833 1.805710 1.813589 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7562021 0.4592971 0.2909317</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= 167 167 167 167 167 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="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= 6328 NPrTT= 32733 LenC2= 5777 LenP2D= 19468.</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= 172 RedAO= T EigKep= 2.98D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 167 167 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">-779.008786768522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.123073089416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114286320894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.292622703780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169549614364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.282241218290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010381485490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.287533133333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005291915043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.318921406177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031388272844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321093061293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002171655115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321204233130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111171838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321221030569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016797439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218420319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002610250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218059706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000360613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218659942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000600236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218642771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218695723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218699309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218699567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.321218699623</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">-779.321218699631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-779.321218700</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.769916546625e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.884807220594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298749272678e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   939524096 MDV=   828729798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729798 LenY=   828699773</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=  14878 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">-2.82934100e+00 -7.13653248e-01 -3.38526988e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001182630 -0.008408634 -0.002182105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001005793 -0.009059934 -0.002302612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102415 0.005491250 -0.000739068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022769303 -0.094180188 0.013691076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060011650 0.077040630 0.006126329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073754121 0.014463895 -0.017631142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012792147 0.009786559 0.000150643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181760 0.009481112 0.001341388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022238430 -0.006978024 0.004562408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100311 0.000275314 -0.000084933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003029352 -0.010380784 0.002124950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297534 0.002791492 0.000691912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016508591 0.005754101 -0.009265049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012214868 0.000441497 -0.003730201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000805987 0.018259122 -0.004010270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000881711 0.000807470 0.000171272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017266 -0.002412139 -0.000135266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003266502 -0.002935413 0.004521687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005906906 -0.001288575 0.001758379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007914765 -0.002209878 0.001454324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003652206 -0.004014894 0.006104317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554495 -0.005058451 -0.002721337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192376 -0.008060363 0.001422594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005948679 0.002615655 0.001022227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004391639 0.003333197 -0.001300028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006297296 0.004445984 -0.001041494</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094180188</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018870418</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347187967840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347239403795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051435956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347238515316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000888479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347239853037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001337722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347252668446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012815408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347244742166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007926280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347252934978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008192813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347253185167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347253268554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347253270836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347253270968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347253271012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347253270996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-779.347253271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.759298823260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.847950351678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.281056843627e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   939524096 MDV=   828729798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729798 LenY=   828699773</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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 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 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="172">-18.818658 -18.806414 -18.801497 -18.791514 -18.791212 -14.202754 -9.994286 -9.989881 -9.989431 -9.971790 -9.969709 -9.956789 -9.952690 -9.929995 -9.926278 -1.099902 -0.999804 -0.983390 -0.967374 -0.944229 -0.811828 -0.739618 -0.713688 -0.672170 -0.667261 -0.642835 -0.612602 -0.562860 -0.537193 -0.502234 -0.486291 -0.476167 -0.462721 -0.460545 -0.455495 -0.437615 -0.429832 -0.424602 -0.413123 -0.408516 -0.400172 -0.398527 -0.379832 -0.366490 -0.359721 -0.324046 -0.318559 -0.306238 -0.292870 -0.283449 -0.260129 -0.252882 -0.249586 -0.229730 -0.213854 -0.207813 -0.129753 -0.046626 -0.036863 -0.000568 0.032401 0.042317 0.063685 0.075095 0.081437 0.089694 0.114838 0.120197 0.139789 0.142552 0.150015 0.151097 0.155776 0.156249 0.163000 0.171434 0.174347 0.182174 0.196314 0.205808 0.217838 0.219560 0.229528 0.239753 0.245101 0.264516 0.266143 0.273448 0.287634 0.290050 0.294053 0.303727 0.319249 0.334778 0.338823 0.341116 0.356406 0.364274 0.383299 0.392563 0.401889 0.402595 0.408411 0.417776 0.436480 0.482365 0.490588 0.515566 0.528010 0.534284 0.541483 0.567576 0.578602 0.597265 0.611918 0.637708 0.667806 0.680128 0.681963 0.716201 0.743093 0.752605 0.758965 0.795746 0.803259 0.820129 0.824364 0.841461 0.869296 0.892573 0.905277 0.928813 0.934374 0.957674 0.999085 1.018300 1.032907 1.037065 1.059061 1.071353 1.084608 1.098799 1.107083 1.128504 1.140540 1.158456 1.190051 1.199518 1.241713 1.308391 1.374016 1.399286 1.551679 1.714611 1.742695 1.755887 1.817264 22.227025 22.490345 22.500764 22.515320 22.539590 22.561600 22.647631 22.678886 22.759983 31.351559 41.455832 41.523611 41.537355 41.547303 41.581146</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116426 29.117139 29.116670 29.116825 29.116960 22.046956 15.955936 15.955948 15.955908 15.954029 15.958222 15.958395 15.958642 15.952783 15.952851 2.492374 2.460827 2.533026 2.650797 2.817328 1.669980 1.903760 1.760153 1.738129 1.706650 1.681576 1.912169 1.686912 1.936744 1.904153 1.516703 2.033599 1.802946 1.677606 1.656596 1.237389 2.324748 1.223963 1.433703 1.243096 1.296080 1.441852 1.453418 1.220997 1.346198 1.851664 1.737221 2.015669 2.095459 1.801034 2.448146 2.240071 2.381687 2.580321 1.834272 1.982233 2.486090 1.730030 2.024359 2.129469 1.933446 2.102545 2.581094 1.220391 1.661415 1.747588 2.559208 1.386990 1.560898 1.890419 1.540449 1.401895 1.662970 1.631729 1.929313 1.217882 1.149901 1.958844 1.622120 2.122485 2.007205 1.208469 2.037833 1.886273 1.526719 1.942634 1.742702 1.547368 1.891696 1.939553 1.993412 1.682351 1.751323 1.587042 1.531723 1.497025 1.464019 2.290748 1.804392 1.809043 2.881027 3.039347 1.733958 1.619235 1.774241 1.941924 1.969435 1.832675 2.069101 2.094351 2.871178 2.383145 2.942306 2.264093 2.084375 2.195850 2.461272 2.551701 2.602743 2.555514 2.553762 2.429790 2.691520 2.690304 2.770847 2.448947 2.680010 2.703353 2.902019 2.940668 2.691849 2.607479 2.628256 2.800445 2.720740 2.605175 2.628861 2.660270 2.771152 2.728872 2.840099 2.820259 2.822727 2.808483 2.763863 2.769026 2.926917 3.036835 2.795237 2.803782 3.896639 3.022595 4.868821 5.414910 5.378930 5.369233 5.454556 57.409838 57.391221 57.391663 57.389739 57.409047 57.408251 57.395933 57.399025 57.384897 80.066784 105.851878 105.842897 105.841332 105.840302 105.837731</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.759298823260D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4119.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-11T04:20:16.000+01:00</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 N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.278660 -0.303641 -0.251493 -0.198489 -0.185569 0.023670 0.036946 0.368189 0.289458 0.435429 -0.560412 -0.553770 -0.499371 -0.531587 -0.502377 0.294898 0.305902 0.228284 0.254591 0.220696 0.235229 0.236993 0.241355 0.226800 0.241113 0.225814</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="51">-14.20275 -9.99429 -9.98988 -9.98943 -9.97179 -9.96971 -9.95679 -9.95269 -9.93000 -9.92628 -1.09990 -0.99980 -0.98339 -0.96737 -0.94423 -0.81183 -0.73962 -0.71369 -0.67217 -0.66726 -0.64283 -0.61260 -0.56286 -0.53719 -0.50223 -0.48629 -0.47617 -0.46272 -0.46055 -0.45550 -0.43761 -0.42983 -0.42460 -0.41312 -0.40852 -0.40017 -0.39853 -0.37983 -0.36649 -0.35972 -0.32405 -0.31856 -0.30624 -0.29287 -0.28345 -0.26013 -0.25288 -0.24959 -0.22973 -0.21385 -0.20781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.12975 -0.04663 -0.03686 -0.00057 0.03240 0.04232 0.06369 0.07510 0.08144 0.08969 0.11484 0.12020 0.13979 0.14255 0.15002 0.15110 0.15578 0.15625 0.16300 0.17143 0.17435 0.18217 0.19631 0.20581 0.21784 0.21956 0.22953 0.23975 0.24510 0.26452 0.26614 0.27345 0.28763 0.29005 0.29405 0.30373 0.31925 0.33478 0.33882 0.34112 0.35641 0.36427 0.38330 0.39256 0.40189 0.40259 0.40841 0.41778 0.43648 0.48237 0.49059 0.51557 0.52801 0.53428 0.54148 0.56758 0.57860 0.59726 0.61192 0.63771 0.66781 0.68013 0.68196 0.71620 0.74309 0.75261 0.75897 0.79575 0.80326 0.82013 0.82436 0.84146 0.86930 0.89257 0.90528 0.92881 0.93437 0.95767 0.99908 1.01830 1.03291 1.03706 1.05906 1.07135 1.08461 1.09880 1.10708 1.12850 1.14054 1.15846 1.19005 1.19952 1.24171 1.30839 1.37402 1.39929 1.55168 1.71461 1.74270 1.75589 1.81726 22.22702 22.49034 22.50076 22.51532 22.53959 22.56160 22.64763 22.67889 22.75998 31.35156 41.45583 41.52361 41.53735 41.54730 41.58115</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">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|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|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="172">-18.81866 -18.80641 -18.80150 -18.79151 -18.79121 -14.20275 -9.99429 -9.98988 -9.98943 -9.97179 -9.96971 -9.95679 -9.95269 -9.93000 -9.92628 -1.09990 -0.99980 -0.98339 -0.96737 -0.94423 -0.81183 -0.73962 -0.71369 -0.67217 -0.66726 -0.64283 -0.61260 -0.56286 -0.53719 -0.50223 -0.48629 -0.47617 -0.46272 -0.46055 -0.45550 -0.43761 -0.42983 -0.42460 -0.41312 -0.40852 -0.40017 -0.39853 -0.37983 -0.36649 -0.35972 -0.32405 -0.31856 -0.30624 -0.29287 -0.28345 -0.26013 -0.25288 -0.24959 -0.22973 -0.21385 -0.20781 -0.12975 -0.04663 -0.03686 -0.00057 0.03240 0.04232 0.06369 0.07510 0.08144 0.08969 0.11484 0.12020 0.13979 0.14255 0.15002 0.15110 0.15578 0.15625 0.16300 0.17143 0.17435 0.18217 0.19631 0.20581 0.21784 0.21956 0.22953 0.23975 0.24510 0.26452 0.26614 0.27345 0.28763 0.29005 0.29405 0.30373 0.31925 0.33478 0.33882 0.34112 0.35641 0.36427 0.38330 0.39256 0.40189 0.40259 0.40841 0.41778 0.43648 0.48237 0.49059 0.51557 0.52801 0.53428 0.54148 0.56758 0.57860 0.59726 0.61192 0.63771 0.66781 0.68013 0.68196 0.71620 0.74309 0.75261 0.75897 0.79575 0.80326 0.82013 0.82436 0.84146 0.86930 0.89257 0.90528 0.92881 0.93437 0.95767 0.99908 1.01830 1.03291 1.03706 1.05906 1.07135 1.08461 1.09880 1.10708 1.12850 1.14054 1.15846 1.19005 1.19952 1.24171 1.30839 1.37402 1.39929 1.55168 1.71461 1.74270 1.75589 1.81726 22.22702 22.49034 22.50076 22.51532 22.53959 22.56160 22.64763 22.67889 22.75998 31.35156 41.45583 41.52361 41.53735 41.54730 41.58115</array>
                        <matrix cols="172"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="172">1.13230 0.85944 0.93953 0.91112 0.94538 1.31327 1.17483 0.14917 0.44125 0.41790 1.13231 0.85938 0.94222 0.90748 1.16814 0.96281 1.30199 0.38659 0.15774 0.47387 1.13231 0.85941 0.94262 0.90089 1.09355 1.04244 1.29838 0.28291 0.25491 0.46947 1.13275 0.85884 0.98990 0.92847 1.31591 0.91673 1.05560 0.43450 0.21439 0.37352 1.13276 0.85883 0.99112 0.92875 1.15540 1.05589 1.07522 0.34493 0.28487 0.38018 1.15967 0.83047 0.89472 0.64591 0.99911 0.94255 0.96620 0.18298 0.06393 0.30034 1.17436 0.81396 0.76201 0.34505 0.79225 0.92147 0.83920 -0.00077 0.11294 0.18607 1.17441 0.81394 0.77070 0.31658 0.86815 0.82868 0.84676 -0.03273 -0.10615 0.18082 1.17442 0.81395 0.76976 0.33379 0.93490 0.78210 0.82407 -0.09959 -0.02339 0.18061 1.17436 0.81393 0.76400 0.37380 0.78376 0.95197 0.84694 -0.06548 -0.29139 0.19222 1.17424 0.81406 0.74137 0.57759 0.89035 0.94856 0.82209 0.16761 0.15195 0.25500 1.17430 0.81403 0.74839 0.58492 0.91357 0.93595 0.79175 0.19710 0.16562 0.21504 1.17438 0.81430 0.74963 0.69292 0.75115 0.96975 0.90391 0.09896 0.19537 0.16879 1.17436 0.81429 0.74930 0.69330 0.96343 0.70110 0.96781 0.20891 0.07148 0.18700 1.17438 0.81431 0.75149 0.68265 0.72953 0.92189 0.97287 0.07946 0.17503 0.19505 0.50496 0.19562 0.50183 0.18870 0.51225 0.27559 0.50787 0.21817 0.51381 0.25088 0.51123 0.25790 0.51055 0.25209 0.51255 0.24116 0.51324 0.27876 0.51081 0.23613 0.51352 0.25171</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 N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.284184 -0.292542 -0.276860 -0.220614 -0.207937 0.014134 0.053478 0.338842 0.309399 0.455900 -0.542822 -0.540662 -0.519164 -0.530979 -0.496663 0.299423 0.309463 0.212157 0.273960 0.235314 0.230866 0.237363 0.246294 0.208005 0.253062 0.234769</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">-2.90452921e+00 -4.87950066e-01 -1.36206940e-02</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">-7.3826 -1.2402 -0.0346</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4861</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.7466 -73.6068 -91.6182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6117 -7.5014 1.9782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4228 13.7171 -4.2944 -0.6117 -7.5014 1.9782</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-115.8263 -31.7880 15.8377 -35.9495 18.2933 -22.5269 1.6612 -2.7394 -0.4592 7.4051</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2596.8550 -1522.6153 -289.8898 113.5938 -374.9159 107.1840 103.4525 -293.7567 100.8753 -687.3215 -477.7204 -353.9289 44.1109 -95.5255 34.6387</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">-779.3472533</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.841E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.286E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.005587,10.1983314,-3.1927445,-0.4547989,-5.5771409,1.4707508</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9045292 -0.4879501 -0.0136207</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="-2.33532813"
                        y3="0.59888075"
                        z3="-1.04161949">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001530 0.000004412 -0.000020788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010091 0.000002343 0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006825 -0.000016692 -0.000010941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003622 0.000014016 -0.000001317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002480 0.000003451 0.000001528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012670 -0.000016647 -0.000001913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009109 -0.000022231 0.000013633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014439 -0.000000658 -0.000001199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003435 0.000026271 0.000010388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027472 -0.000012464 0.000006738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003996 0.000010840 -0.000001155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013159 0.000002361 -0.000006058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003620 -0.000007649 0.000011051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000683 -0.000000623 -0.000000243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007436 0.000010589 -0.000009401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000241 -0.000001223 0.000001486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001081 -0.000000547 0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000994 0.000002729 -0.000002469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000412 0.000002324 -0.000003380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000334 -0.000000233 -0.000001321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000986 0.000000952 0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001636 -0.000000425 0.000001007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000424 -0.000000305 -0.000000082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002172 -0.000000967 0.000005805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002788 0.000001574 0.000005508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002551 -0.000001196 0.000001034</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.57545777"
                        y3="-2.00754017"
                        z3="-0.36979944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42374089"
                        y3="2.75569748"
                        z3="-0.67369176"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.27853616"
                        y3="-1.59421302"
                        z3="1.11148711"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.7532191"
                        y3="0.62774823"
                        z3="0.90327464"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.94510151"
                        y3="-0.37686562"
                        z3="0.82017898"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07873094"
                        y3="0.33689689"
                        z3="-0.48868952"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63234654"
                        y3="-0.99072742"
                        z3="-0.171516"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15812044"
                        y3="1.42363205"
                        z3="-0.36166939"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56049599"
                        y3="-0.12791321"
                        z3="0.36734699"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.68220338"
                        y3="-1.22924383"
                        z3="0.26723409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1699449"
                        y3="1.18366965"
                        z3="0.061211"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.54457929"
                        y3="0.10947771"
                        z3="-0.3373883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.13253216"
                        y3="-3.39238262"
                        z3="-0.15809239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78776448"
                        y3="3.31293096"
                        z3="-0.59183568"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.05674515"
                        y3="-2.22432027"
                        z3="0.5125205"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.86824291"
                        y3="2.01712038"
                        z3="0.15686202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.59452633"
                        y3="0.54487549"
                        z3="0.67925926"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.54389995"
                        y3="-0.98932381"
                        z3="-0.28262464"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3867172"
                        y3="0.47181369"
                        z3="-0.94562668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83797609"
                        y3="-3.56129023"
                        z3="0.89486746"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.29012229"
                        y3="-3.64440993"
                        z3="-0.82895856"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.00679145"
                        y3="-4.01130455"
                        z3="-0.40595694"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26882439"
                        y3="3.04524808"
                        z3="0.3678378"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.40953689"
                        y3="2.96502494"
                        z3="-1.43025512"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.63439486"
                        y3="4.40201837"
                        z3="-0.64075594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238770</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.33533"
                        y3="0.59888"
                        z3="-1.04162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.57546"
                        y3="-2.00754"
                        z3="-0.3698"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42374"
                        y3="2.7557"
                        z3="-0.67369"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.27854"
                        y3="-1.59421"
                        z3="1.11149"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.75322"
                        y3="0.62775"
                        z3="0.90328"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.9451"
                        y3="-0.37687"
                        z3="0.82018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07873"
                        y3="0.3369"
                        z3="-0.48869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63235"
                        y3="-0.99073"
                        z3="-0.17152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15812"
                        y3="1.42363"
                        z3="-0.36167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5605"
                        y3="-0.12791"
                        z3="0.36735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6822"
                        y3="-1.22924"
                        z3="0.26723"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.16995"
                        y3="1.18367"
                        z3="0.06121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.54458"
                        y3="0.10948"
                        z3="-0.33739"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.13253"
                        y3="-3.39238"
                        z3="-0.15809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78776"
                        y3="3.31293"
                        z3="-0.59184"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.05675"
                        y3="-2.22432"
                        z3="0.51252"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.86824"
                        y3="2.01712"
                        z3="0.15686"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.59453"
                        y3="0.54488"
                        z3="0.67926"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.5439"
                        y3="-0.98932"
                        z3="-0.28263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.38672"
                        y3="0.47181"
                        z3="-0.94563"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83798"
                        y3="-3.56129"
                        z3="0.89487"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.29012"
                        y3="-3.64441"
                        z3="-0.82896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.00679"
                        y3="-4.01131"
                        z3="-0.40596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26882"
                        y3="3.04525"
                        z3="0.36784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.40954"
                        y3="2.96503"
                        z3="-1.43026"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6344"
                        y3="4.40202"
                        z3="-0.64076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C9H11NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</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/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-21807.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=000238770-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">000238770</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 14 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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">0.000149 0.000035 0.143844 0.028132</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">-8.488896e-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">1011.6164065320</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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="-2.335328"
                                 y3="0.598881"
                                 z3="-1.041619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.575458"
                                 y3="-2.00754"
                                 z3="-0.369799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.423741"
                                 y3="2.755697"
                                 z3="-0.673692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.278536"
                                 y3="-1.594213"
                                 z3="1.111487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.753219"
                                 y3="0.627748"
                                 z3="0.903275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.945102"
                                 y3="-0.376866"
                                 z3="0.820179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078731"
                                 y3="0.336897"
                                 z3="-0.48869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.632347"
                                 y3="-0.990727"
                                 z3="-0.171516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.15812"
                                 y3="1.423632"
                                 z3="-0.361669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.560496"
                                 y3="-0.127913"
                                 z3="0.367347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.682203"
                                 y3="-1.229244"
                                 z3="0.267234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.169945"
                                 y3="1.18367"
                                 z3="0.061211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.544579"
                                 y3="0.109478"
                                 z3="-0.337388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.132532"
                                 y3="-3.392383"
                                 z3="-0.158092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.787764"
                                 y3="3.312931"
                                 z3="-0.591836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.056745"
                                 y3="-2.22432"
                                 z3="0.51252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.868243"
                                 y3="2.01712"
                                 z3="0.156862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.594526"
                                 y3="0.544875"
                                 z3="0.679259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.5439"
                                 y3="-0.989324"
                                 z3="-0.282625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.386717"
                                 y3="0.471814"
                                 z3="-0.945627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.837976"
                                 y3="-3.56129"
                                 z3="0.894867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.290122"
                                 y3="-3.64441"
                                 z3="-0.828959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.006791"
                                 y3="-4.011305"
                                 z3="-0.405957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.268824"
                                 y3="3.045248"
                                 z3="0.367838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.409537"
                                 y3="2.965025"
                                 z3="-1.430255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.634395"
                                 y3="4.402018"
                                 z3="-0.640756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.796815 0.000000 2.905407 4.909911 0.000000 6.400078 5.091788 5.984600 0.000000 6.391702 6.079495 4.945906 2.281619 0.000000 5.683425 4.950819 4.836704 1.295366 1.291978 0.000000 1.397642 2.399429 2.512734 5.027477 5.036854 4.291134 0.000000 2.486780 1.400958 3.785682 4.159964 4.796647 3.762768 1.436121 0.000000 2.425444 3.712392 1.393668 4.805016 4.187134 3.777373 1.429913 2.467829 0.000000 4.206050 3.729690 3.651871 2.378117 2.380394 1.477893 2.813248 2.417309 2.427426 0.000000 3.763061 2.471556 4.241251 2.754435 3.644737 2.480526 2.474895 1.406213 2.852966 1.412215 0.000000 3.720907 4.231646 2.356096 3.642234 2.773342 2.482436 2.464946 2.833800 1.414272 1.402319 2.470322 0.000000 1.482479 2.891410 4.105509 7.180299 7.420627 6.610027 2.480931 3.117541 3.632588 5.158953 4.474755 4.851753 0.000000 4.261165 1.469283 6.210243 4.929784 6.415490 5.165022 3.744292 2.453226 4.917817 4.264417 2.855405 5.127354 4.255954 0.000000 2.805031 5.329333 1.475727 7.255947 6.336249 6.165096 3.061069 4.475838 2.505627 4.895946 5.241192 3.702467 3.662411 6.751200 0.000000 4.678886 2.784596 5.329119 2.385823 3.944357 2.659630 3.481740 2.200611 3.943052 2.160963 1.091157 3.439606 5.228876 2.570413 6.322340 0.000000 4.595407 5.323001 2.547255 3.992739 2.457768 2.707542 3.453193 3.925293 2.174224 2.177195 3.457998 1.091516 5.760384 6.194075 3.950451 4.332994 0.000000 2.133054 3.419354 4.095374 7.211207 7.351626 6.605770 2.781472 3.443312 3.696570 5.208088 4.648406 4.846672 1.107085 4.718535 3.541498 5.415770 5.681747 0.000000 2.135208 2.217911 4.890144 6.989640 7.567643 6.610479 2.806846 2.913673 4.158378 5.217217 4.268472 5.201967 1.100166 3.406596 4.657148 4.829431 6.206702 1.811505 0.000000 2.057561 3.792354 4.582057 8.200993 8.348731 7.589064 3.342120 4.102873 4.373557 6.119879 5.482571 5.691832 1.100199 5.112920 3.866739 6.247128 6.536664 1.809187 1.812412 0.000000 4.826910 2.134807 6.521985 4.567492 6.215077 4.945484 4.143435 2.790564 5.185608 4.221258 2.853648 5.219327 4.724266 1.106352 7.096992 2.350244 6.243952 4.950318 3.914527 5.678636 0.000000 4.715253 2.131258 6.403384 4.550160 6.131931 4.884995 4.072897 2.755246 5.091251 4.149902 2.824904 5.121968 4.992475 1.105999 7.120657 2.372819 6.138673 5.544720 4.234977 5.808528 1.810698 0.000000 4.665385 2.049983 6.954858 6.006634 7.510833 6.263689 4.446909 3.326853 5.740913 5.329566 3.927307 6.107181 4.398903 1.099468 7.329867 3.663628 7.188502 4.945440 3.392681 5.104277 1.805764 1.805684 0.000000 2.824129 5.153206 2.138447 7.269857 6.511221 6.253039 3.079793 4.388400 2.759871 4.973192 5.195187 3.922324 3.277749 6.558266 1.106367 6.232872 4.268124 2.847162 4.280969 3.582349 6.780223 7.078072 7.103686 0.000000 2.398996 5.152345 2.135320 7.720186 6.991980 6.701108 3.092676 4.515618 2.930298 5.344043 5.480166 4.267363 3.261415 6.608009 1.100267 6.535961 4.660136 3.422189 4.270914 3.218727 7.104138 6.966930 7.062618 1.805374 0.000000 3.887911 6.415553 2.043805 7.947454 6.756888 6.778190 4.105739 5.505087 3.335875 5.634170 6.156475 4.326066 4.708156 7.825440 1.100920 7.244352 4.311891 4.523506 5.730710 4.807778 8.149030 8.160116 8.424833 1.805710 1.813588 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11NO5</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="2.529293"
                                 y3="0.099649"
                                 z3="-0.37384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.936364"
                                 y3="2.385248"
                                 z3="-0.127294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.258591"
                                 y3="-2.511587"
                                 z3="-0.283525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.824931"
                                 y3="0.609867"
                                 z3="0.195815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.599889"
                                 y3="-1.657324"
                                 z3="0.073393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.106499"
                                 y3="-0.463507"
                                 z3="0.097343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.152343"
                                 y3="-0.004244"
                                 z3="-0.157929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.292188"
                                 y3="1.142467"
                                 z3="-0.070582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.566221"
                                 y3="-1.30851"
                                 z3="-0.158861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.639488"
                                 y3="-0.308713"
                                 z3="0.007422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.103409"
                                 y3="0.997703"
                                 z3="0.02315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.838333"
                                 y3="-1.456026"
                                 z3="-0.083805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.339524"
                                 y3="0.927617"
                                 z3="0.551221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.090086"
                                 y3="3.586187"
                                 z3="-0.146136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.657434"
                                 y3="-2.65001"
                                 z3="0.165747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.787092"
                                 y3="1.845753"
                                 z3="0.086496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.280218"
                                 y3="-2.454097"
                                 z3="-0.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.250958"
                                 y3="0.540144"
                                 z3="1.584496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0219"
                                 y3="1.98011"
                                 z3="0.509516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.373496"
                                 y3="0.814969"
                                 z3="0.192542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.494013"
                                 y3="3.678284"
                                 z3="0.788936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.592771"
                                 y3="3.574393"
                                 z3="-1.016079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.792631"
                                 y3="4.427459"
                                 z3="-0.23286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.789125"
                                 y3="-2.240789"
                                 z3="1.185179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.348678"
                                 y3="-2.149741"
                                 z3="-0.528876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.82798"
                                 y3="-3.737593"
                                 z3="0.175895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;s3s7;s6;s8s10;s9s10;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7562022 0.4592971 0.2909317</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= 6328 NPrTT= 32733 LenC2= 5777 LenP2D= 19468.</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= 172 RedAO= T EigKep= 2.98D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 167 167 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">-779.019449079397</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.133813313339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114364233942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.299493593970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165680280631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.743045915667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.556447678304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.296282118102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.553236202436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.314489265991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018207147889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.319519975576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005030709584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.346718593593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027198618017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347093776843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375183250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347145350828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051573986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347154371653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009020825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257433666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103062013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347256021711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001411955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257619426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001597715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257719477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257859364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257871684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257872075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257872087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.347257872117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-779.347257872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.759298889534e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.847950455660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.281056902302e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   939524096 MDV=   828729514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729514 LenY=   828699489</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=  14878 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= 939523660 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=113281460.</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= 14878 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= 8.02D-15 1.23D-09 XBig12= 7.59D+02 1.74D+01.</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= 8.02D-15 1.23D-09 XBig12= 6.76D+02 8.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 1.41D+00 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 8.21D-04 4.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 1.06D-07 5.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.55D-11 5.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 4.26D-15 7.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 382 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 138.39 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">193.807 1.311 157.225 -1.015 1.316 64.132</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.553 7.949 357.129 -15.530 9.785 100.662</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">PT1230.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-11T04:25:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.81865 -18.80641 -18.80151 -18.79151 -18.79121 -14.20275 -9.99428 -9.98988 -9.98944 -9.97179 -9.96971 -9.95678 -9.95270 -9.92999 -9.92628 -1.09990 -0.99980 -0.98339 -0.96737 -0.94423 -0.81183 -0.73962 -0.71369 -0.67217 -0.66726 -0.64284 -0.61260 -0.56286 -0.53719 -0.50223 -0.48629 -0.47616 -0.46272 -0.46055 -0.45550 -0.43761 -0.42983 -0.42460 -0.41313 -0.40852 -0.40017 -0.39853 -0.37983 -0.36649 -0.35972 -0.32404 -0.31856 -0.30623 -0.29287 -0.28345 -0.26013 -0.25288 -0.24959 -0.22973 -0.21386 -0.20781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.12975 -0.04662 -0.03686 -0.00056 0.03240 0.04232 0.06368 0.07510 0.08144 0.08970 0.11484 0.12019 0.13979 0.14255 0.15003 0.15111 0.15578 0.15626 0.16300 0.17146 0.17435 0.18217 0.19631 0.20581 0.21784 0.21958 0.22953 0.23976 0.24511 0.26449 0.26614 0.27344 0.28763 0.29004 0.29404 0.30371 0.31924 0.33477 0.33883 0.34113 0.35640 0.36428 0.38330 0.39258 0.40188 0.40259 0.40844 0.41777 0.43647 0.48235 0.49057 0.51562 0.52799 0.53429 0.54149 0.56757 0.57861 0.59729 0.61191 0.63774 0.66781 0.68011 0.68196 0.71621 0.74311 0.75262 0.75897 0.79575 0.80327 0.82012 0.82436 0.84145 0.86928 0.89257 0.90525 0.92882 0.93438 0.95768 0.99911 1.01832 1.03290 1.03707 1.05905 1.07134 1.08459 1.09880 1.10707 1.12848 1.14050 1.15846 1.19005 1.19950 1.24170 1.30837 1.37399 1.39927 1.55169 1.71462 1.74270 1.75588 1.81727 22.22703 22.49035 22.50076 22.51532 22.53959 22.56160 22.64763 22.67889 22.75998 31.35156 41.45583 41.52361 41.53736 41.54730 41.58114</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 N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.284237 -0.292593 -0.276796 -0.220617 -0.207938 0.014172 0.053673 0.339076 0.309134 0.455768 -0.542853 -0.540631 -0.518992 -0.530959 -0.496743 0.299392 0.309473 0.212106 0.273898 0.235273 0.230859 0.237368 0.246270 0.208035 0.253082 0.234780</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.284237 -0.292593 -0.276796 -0.220617 -0.207938 0.014172 0.053673 0.339076 0.309134 0.455768 -0.243462 -0.231158 0.202285 0.183538 0.199153</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">2.56372090e+00 1.30540892e+00 6.30930198e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.93806633e+02 1.31052139e+00 1.57225433e+02 -1.01544395e+00 1.31620626e+00 6.41324764e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9272 -3.0956 -0.0008 -0.0003 0.0007 8.0115 42.8118 58.3928 71.6394</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">42.8069 58.3919 71.6342 83.1334 96.0772 143.5833 154.1498 162.6574 185.4817 199.0658 219.5064 230.8067 271.2030 299.5705 305.4916 336.1599 362.0809 424.0718 438.1972 495.0418 538.4845 547.1973 579.1764 643.9348 696.8946 706.5279 731.4825 762.9442 861.1467 864.7383 890.9976 907.3150 945.0087 995.4538 1072.2277 1080.2020 1107.0998 1107.8913 1112.8667 1147.3226 1153.6342 1160.1580 1190.3636 1203.0993 1215.3419 1289.5229 1362.4698 1393.7913 1411.6385 1417.6536 1440.5934 1449.5750 1452.2832 1457.9243 1463.7629 1467.7217 1469.9131 1477.2496 1482.3177 1584.8118 1602.8156 2973.1018 2979.8977 2983.8483 3067.0107 3095.5625 3096.0354 3131.4565 3133.0460 3138.4191 3195.1815 3199.1767</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.0782 8.6995 4.1205 2.0366 3.0880 1.6391 4.4279 2.9712 1.6955 2.3772 2.1773 2.7325 1.8267 4.0642 4.4768 9.0335 5.2003 6.6390 6.3115 6.9986 7.0732 5.0171 4.6029 5.4443 5.3329 5.8489 7.4129 4.9981 3.3866 1.9860 8.7055 1.5661 8.8734 8.3863 3.3656 2.0764 1.2439 1.2401 1.2565 1.3511 1.4292 1.5219 3.1517 1.9701 5.2352 5.1303 9.3352 5.6370 1.9917 1.4366 1.2072 1.3189 1.2535 1.4110 1.5807 1.0499 1.0892 1.1853 1.0631 7.0291 8.9940 1.0322 1.0354 1.0341 1.1046 1.0965 1.0972 1.1058 1.1009 1.1056 1.0912 1.0926</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0033 0.0175 0.0125 0.0083 0.0168 0.0199 0.0620 0.0463 0.0344 0.0555 0.0618 0.0858 0.0792 0.2149 0.2462 0.6014 0.4017 0.7034 0.7140 1.0105 1.2084 0.8851 0.9097 1.3301 1.5260 1.7202 2.3369 1.7141 1.4797 0.8750 4.0719 0.7596 4.6689 4.8963 2.2798 1.4275 0.8983 0.8968 0.9168 1.0479 1.1207 1.2069 2.6312 1.6801 4.5560 5.0263 10.2101 6.4520 2.3384 1.7011 1.4761 1.6329 1.5577 1.7670 1.9955 1.3326 1.3866 1.5240 1.3763 10.4017 13.6135 5.3755 5.4172 5.4248 6.1221 6.1905 6.1965 6.3889 6.3669 6.4159 6.5637 6.5884</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">3.5825 0.3738 4.5117 3.5126 1.6792 0.9138 3.3117 14.1443 3.2315 1.9363 1.8975 4.6542 0.4311 8.1478 1.5711 1.0233 4.3781 11.8941 5.0730 0.8798 4.5276 1.8691 5.3178 5.3469 26.0280 19.6973 7.5907 6.5359 13.4593 11.5405 1.5317 51.0650 71.0170 8.3361 171.3751 113.9838 5.1264 26.9977 0.0393 0.9440 37.5092 58.5839 89.1292 133.6684 253.3726 291.6778 53.0238 44.1282 122.1815 51.8763 1.4838 71.9930 71.0331 41.5253 116.9732 14.1077 19.7104 25.9576 16.1682 35.3777 73.7019 49.9089 69.9820 78.1944 34.8900 23.8508 50.8988 17.3064 17.7022 9.2449 4.1400 9.3188</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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