<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251792</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-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="0.08976"
                        y3="1.2130"
                        z3="1.73484"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.8490"
                        y3="-1.08549"
                        z3="-2.01927"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.22192"
                        y3="-0.49247"
                        z3="0.96866"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.14245"
                        y3="1.71219"
                        z3="-2.55347"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.22453"
                        y3="-0.64857"
                        z3="-1.29253"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.8692"
                        y3="-1.08909"
                        z3="0.03139"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.54867"
                        y3="0.71135"
                        z3="-0.39326"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85004"
                        y3="0.37907"
                        z3="0.26266"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.38942"
                        y3="1.19474"
                        z3="-0.9360"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.79971"
                        y3="0.72156"
                        z3="1.44096"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.89552"
                        y3="1.36428"
                        z3="-0.68954"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.13102"
                        y3="1.17394"
                        z3="0.8218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.39191"
                        y3="0.80092"
                        z3="0.62564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.40295"
                        y3="-1.71544"
                        z3="-1.12976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.93782"
                        y3="1.13231"
                        z3="-0.16732"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3736"
                        y3="2.17325"
                        z3="-1.2269"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.61595"
                        y3="-3.2014"
                        z3="-1.17868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.84406"
                        y3="-0.10317"
                        z3="-0.28085"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.07562"
                        y3="-1.67777"
                        z3="1.10292"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.25289"
                        y3="-2.92982"
                        z3="0.8890"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17817"
                        y3="0.70755"
                        z3="-1.90757"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.88995"
                        y3="2.18066"
                        z3="-0.98338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.35117"
                        y3="1.53264"
                        z3="2.05535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.92882"
                        y3="-0.11913"
                        z3="2.14161"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.46946"
                        y3="0.61995"
                        z3="-1.26927"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.24299"
                        y3="2.35437"
                        z3="-1.02953"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4763"
                        y3="2.11284"
                        z3="1.28888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.92585"
                        y3="0.43082"
                        z3="1.00284"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.35066"
                        y3="-1.63473"
                        z3="0.74458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.30816"
                        y3="0.39523"
                        z3="-1.35131"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.03534"
                        y3="1.57022"
                        z3="0.87425"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.74861"
                        y3="3.08686"
                        z3="-1.16356"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.43955"
                        y3="2.43944"
                        z3="-1.10373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.67974"
                        y3="-3.47253"
                        z3="-1.1885"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.17362"
                        y3="-3.60954"
                        z3="-2.10464"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.13788"
                        y3="-3.72539"
                        z3="-0.34078"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.61491"
                        y3="0.84876"
                        z3="-2.70935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.42715"
                        y3="-1.55572"
                        z3="2.14417"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.9118"
                        y3="-1.58741"
                        z3="0.38762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.92364"
                        y3="-3.01442"
                        z3="-0.1582"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.35067"
                        y3="-2.92876"
                        z3="1.5146"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.82674"
                        y3="-3.83282"
                        z3="1.12824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C13H22N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1494999999998</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/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/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-8380.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=000251792.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">000251792</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 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="42">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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="42">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">13 14 18 19 16 37 18 8 14 29 13 15 30 9 10 13 11 21 22 12 23 24 12 25 26 27 28 17 16 18 31 32 33 34 35 36 20 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2212 1.2227 1.3622 1.4669 1.4233 0.9965 1.2107 1.4864 1.3993 1.0189 1.3896 1.469 1.0371 1.5469 1.5516 1.5607 1.5355 1.1072 1.1062 1.5364 1.112 1.102 1.5414 1.1043 1.103 1.104 1.1031 1.5019 1.548 1.5364 1.1341 1.1087 1.1056 1.0978 1.1044 1.0978 1.5134 1.1057 1.1041 1.101 1.0979 1.0963</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">18 16 8 8 14 13 13 15 6 6 6 9 9 10 8 8 8 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 7 2 2 6 7 7 7 16 16 18 4 4 4 15 15 32 14 14 14 34 34 35 3 3 5 3 3 3 20 20 38 19 19 19 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">19 37 14 29 29 15 30 30 9 10 13 10 13 13 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 7 8 8 6 17 17 16 18 31 18 31 31 15 32 33 32 33 33 34 35 36 35 36 36 5 15 15 20 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">118.4451 110.4554 124.538 115.2225 119.9061 120.5867 122.685 116.6615 113.313 109.1646 108.3733 104.989 111.3122 109.6053 106.0126 112.4203 110.2244 112.1202 110.5679 105.5711 106.8168 109.4931 112.7155 110.9419 112.2928 104.6213 107.0735 110.5537 111.0159 110.6157 111.4046 106.2291 107.4046 110.5433 111.0935 110.9517 110.745 106.1484 121.3499 122.248 116.3876 121.604 123.3875 115.0008 110.71 108.4198 109.4651 108.9116 110.1692 109.1261 111.9885 103.2159 109.7802 110.874 110.9216 109.8001 112.461 109.6419 112.6819 106.8177 108.1141 106.8055 123.4074 109.0043 127.5443 109.8272 100.4874 108.3805 113.4071 112.8216 111.1166 111.1366 111.4329 111.4709 107.2355 107.5051 107.8539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">19 19 18 18 18 37 37 37 14 14 14 29 29 29 8 8 29 29 15 15 30 30 13 13 13 30 30 30 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 9 9 10 10 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 6 6 6 7 7 7 18 18 18 31 31 31 7 7 16 16 31 31 3 3 3 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">18 18 19 19 19 16 16 16 8 8 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">5 15 20 38 39 15 32 33 9 10 13 9 10 13 2 17 2 17 1 8 1 8 16 18 31 16 18 31 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 1 7 1 7 1 7 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 4 32 33 4 32 33 4 32 33 3 5 3 5 3 5 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">3.4349 -178.816 75.6088 -164.6414 -48.052 57.0172 176.3279 -66.6568 -47.0796 -163.6899 76.9866 126.2559 9.6456 -109.678 -5.2282 175.745 -178.2715 2.7017 0.9329 -177.7124 177.8606 -0.7848 125.6385 -114.9473 3.9986 -51.4682 67.9461 -173.1081 -90.793 32.0398 149.5214 28.2483 151.0811 -91.4373 146.7582 -90.4091 27.0726 97.7535 -142.0426 -26.0355 -24.035 96.169 -147.8239 -143.6898 -23.4858 92.5213 112.6898 -68.6781 -122.0563 56.5758 -6.3561 172.276 -21.8912 98.6749 -143.6926 -144.9137 -24.3476 93.2849 97.5694 -141.8645 -24.232 10.7459 131.9212 -110.5045 -108.524 12.6512 130.2256 134.7953 -104.0294 13.5449 6.8859 -114.0323 128.3549 -113.6407 125.441 7.8283 128.4428 7.5246 -110.0881 116.9329 -1.7507 -120.5593 -64.0598 177.2566 58.448 52.9843 -61.7151 176.015 -66.1335 179.1671 56.8972 174.209 59.5096 -62.7603 104.1043 -78.2655 -135.3582 42.272 -15.0551 162.575 -68.5186 51.0217 171.5744 179.9556 -60.5041 60.0485 52.505 172.0453 -67.402</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 68382 LenC2= 12128 LenP2D= 38135.</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= 244 RedAO= T EigKep= 1.57D-03 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 31 out of a maximum of 238</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="120">0.00019 0.00041 0.00138 0.00246 0.00426 0.00549 0.00583 0.00627 0.00845 0.00900 0.01261 0.01307 0.01590 0.01933 0.02181 0.02241 0.02442 0.03346 0.03816 0.03981 0.04167 0.04318 0.04572 0.04845 0.05025 0.05176 0.05228 0.05247 0.05304 0.05467 0.05543 0.05602 0.05650 0.05739 0.05851 0.05923 0.05929 0.06730 0.06762 0.06937 0.07170 0.07204 0.07251 0.07314 0.07488 0.08940 0.09218 0.09626 0.11426 0.11583 0.11785 0.13731 0.13916 0.14291 0.15223 0.15420 0.15888 0.15991 0.16025 0.16055 0.16184 0.16284 0.16582 0.17528 0.18828 0.19827 0.20675 0.22142 0.22428 0.22948 0.23642 0.24751 0.25159 0.25329 0.25595 0.26021 0.26238 0.26510 0.27157 0.27347 0.28185 0.28338 0.28676 0.29273 0.30554 0.31052 0.32080 0.32491 0.32689 0.33002 0.33020 0.33053 0.33085 0.33180 0.33220 0.33253 0.33255 0.33327 0.33357 0.33378 0.33520 0.33647 0.33925 0.33930 0.34061 0.34163 0.34863 0.35887 0.36387 0.41823 0.41956 0.44498 0.45113 0.47588 0.48953 0.52968 0.62145 0.78973 0.94475 0.97669</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.61803884D-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">0.00170455 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000103 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.40254 2.41607 2.61108 2.83485 2.76177 1.88172 2.38190 2.82791 2.60420 1.93214 2.60209 2.77228 1.96382 2.95202 2.92746 2.95149 2.93587 2.08085 2.09031 2.94156 2.08242 2.09015 2.96163 2.08774 2.08635 2.08646 2.08970 2.88090 2.92497 2.90551 2.09403 2.08205 2.09935 2.08625 2.08522 2.08539 2.89290 2.08089 2.08601 2.08436 2.08646 2.08957 2.04156 1.85892 2.22346 2.01104 2.04856 2.11199 2.07367 2.09752 1.94131 1.87489 1.95303 1.78072 1.96014 1.94494 1.82727 1.96620 1.87520 1.98099 1.93156 1.88040 1.84111 1.87412 1.96232 1.94882 1.98449 1.85188 1.84872 1.92573 1.93828 1.92790 1.95688 1.86737 1.84685 1.93116 1.94458 1.95323 1.92813 1.86151 2.15084 2.12662 2.00497 2.14850 2.10978 2.02491 1.96128 1.91905 1.84829 1.92498 1.91063 1.89719 1.96501 1.84571 1.94258 1.89983 1.90427 1.90461 1.90088 1.90323 1.98569 1.86913 1.89737 1.90404 2.15576 1.94894 2.17849 1.92386 1.80496 1.89354 1.96069 1.94741 1.92730 1.93636 1.93319 1.91286 1.90133 1.88903 1.88992 0.07875 -3.06213 1.51024 -2.67352 -0.62687 1.12180 -3.08884 -1.02266 -0.95258 -2.88758 1.25555 2.17102 0.23601 -1.90404 -0.09157 3.05203 3.06836 -0.07122 -0.01779 -3.11802 3.12278 0.02255 1.99195 -2.13993 -0.09329 -1.14860 1.00271 3.04934 -1.31391 0.84670 2.91496 0.68066 2.84127 -1.37365 2.76507 -1.35751 0.71075 1.38414 -2.81840 -0.78792 -0.65890 1.42174 -2.83096 -2.75399 -0.67335 1.35713 2.13135 -1.05098 -1.95398 1.14688 0.03170 3.13255 -0.44675 1.64007 -2.57548 -2.59784 -0.51103 1.55661 1.56867 -2.62770 -0.56007 0.38956 2.50864 -1.70671 -1.64078 0.47831 2.54615 2.54765 -1.61645 0.45139 0.03798 -2.06681 2.14497 -2.04742 2.13098 0.05957 2.15476 0.04997 -2.02143 1.08365 -0.95053 -3.08018 -2.05990 2.18910 0.05945 1.07950 -0.96110 -3.03790 -1.06848 -3.10908 1.09731 3.12801 1.08741 -0.98939 1.17461 -1.96626 -2.93614 0.20617 -0.84132 2.30099 -1.12726 0.98662 3.07084 -3.13016 -1.01628 1.06794 0.97782 3.09170 -1.10726</array>
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                     </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">0.000013 0.000003 0.009009 0.001705</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.653776e-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="42">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">13 14 18 19 16 37 18 8 14 29 13 15 30 9 10 13 11 21 22 12 23 24 12 25 26 27 28 17 16 18 31 32 33 34 35 36 20 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2714 1.2785 1.3817 1.5001 1.4615 0.9958 1.2604 1.4965 1.3781 1.0224 1.377 1.467 1.0392 1.5621 1.5491 1.5619 1.5536 1.1011 1.1061 1.5566 1.102 1.1061 1.5672 1.1048 1.104 1.1041 1.1058 1.5245 1.5478 1.5375 1.1081 1.1018 1.1109 1.104 1.1034 1.1035 1.5309 1.1012 1.1039 1.103 1.1041 1.1058</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">18 16 8 8 14 13 13 15 6 6 6 9 9 10 8 8 8 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 7 2 2 6 7 7 7 16 16 18 4 4 4 15 15 32 14 14 14 34 34 35 3 3 5 3 3 3 20 20 38 19 19 19 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">19 37 14 29 29 15 30 30 9 10 13 10 13 13 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 7 8 8 6 17 17 16 18 31 18 31 31 15 32 33 32 33 33 34 35 36 35 36 36 5 15 15 20 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.9725 106.5085 127.3948 115.224 117.3736 121.0083 118.8128 120.1789 111.2286 107.4234 111.9006 102.0278 112.308 111.4366 104.6946 112.6552 107.4408 113.5025 110.6704 107.7392 105.4876 107.379 112.4327 111.6593 113.7032 106.1047 105.9241 110.3365 111.0553 110.4603 112.1208 106.9922 105.8165 110.6475 111.4164 111.9116 110.4737 106.6564 123.2338 121.8461 114.8763 123.0999 120.8812 116.0188 112.3733 109.9533 105.8993 110.2934 109.4711 108.7009 112.5869 105.7512 111.3017 108.8522 109.1066 109.1258 108.9124 109.0472 113.7719 107.0931 108.7114 109.0936 123.5162 111.6658 124.8181 110.2289 103.4168 108.4917 112.3395 111.5783 110.4259 110.9453 110.7639 109.5988 108.9384 108.2332 108.2846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">19 19 18 18 18 37 37 37 14 14 14 29 29 29 8 8 29 29 15 15 30 30 13 13 13 30 30 30 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 9 9 10 10 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 6 6 6 7 7 7 18 18 18 31 31 31 7 7 16 16 31 31 3 3 3 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">18 18 19 19 19 16 16 16 8 8 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 15 20 38 39 15 32 33 9 10 13 9 10 13 2 17 2 17 1 8 1 8 16 18 31 16 18 31 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 1 7 1 7 1 7 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 4 32 33 4 32 33 4 32 33 3 5 3 5 3 5 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">4.5121 -175.447 86.5305 -153.1814 -35.9169 64.2745 -176.9776 -58.5944 -54.5786 -165.4464 71.9378 124.3901 13.5223 -109.0936 -5.2464 174.8686 175.8043 -4.0808 -1.0194 -178.6492 178.922 1.2922 114.1304 -122.6087 -5.3452 -65.8101 57.4508 174.7143 -75.2813 48.5123 167.015 38.9992 162.7928 -78.7046 158.4268 -77.7796 40.723 79.3056 -161.4827 -45.1447 -37.752 81.4597 -162.2023 -157.7921 -38.5804 77.7577 122.1173 -60.2165 -111.9548 65.7114 1.816 179.4821 -25.5967 93.9689 -147.5643 -148.8453 -29.2797 89.1871 89.8781 -150.5563 -32.0895 22.3199 143.7347 -97.7871 -94.0096 27.4053 145.8835 145.9695 -92.6157 25.8625 2.1759 -118.4197 122.8975 -117.3083 122.0961 3.4133 123.4589 2.8633 -115.8195 62.0886 -54.4616 -176.4813 -118.0236 125.4262 3.4064 61.851 -55.067 -174.0586 -61.2192 -178.1373 62.8711 179.2219 62.3038 -56.6878 67.2999 -112.6586 -168.2286 11.8129 -48.2043 131.8372 -64.5873 56.5291 175.9461 -179.345 -58.2285 61.1885 56.0252 177.1416</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.089764"
                                 y3="1.212997"
                                 z3="1.734842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.848995"
                                 y3="-1.085485"
                                 z3="-2.019268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.221922"
                                 y3="-0.492465"
                                 z3="0.968655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.142448"
                                 y3="1.712187"
                                 z3="-2.553471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.224532"
                                 y3="-0.648566"
                                 z3="-1.292534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.8692"
                                 y3="-1.089088"
                                 z3="0.031387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.548673"
                                 y3="0.71135"
                                 z3="-0.393263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.850035"
                                 y3="0.379071"
                                 z3="0.262659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.389415"
                                 y3="1.194738"
                                 z3="-0.935996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.799707"
                                 y3="0.721556"
                                 z3="1.440964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.895522"
                                 y3="1.364279"
                                 z3="-0.689542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.131023"
                                 y3="1.173937"
                                 z3="0.821803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.391911"
                                 y3="0.800915"
                                 z3="0.625639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.402945"
                                 y3="-1.715436"
                                 z3="-1.129757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.937817"
                                 y3="1.132313"
                                 z3="-0.167317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.373602"
                                 y3="2.173254"
                                 z3="-1.226895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.61595"
                                 y3="-3.201395"
                                 z3="-1.178675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.844063"
                                 y3="-0.103167"
                                 z3="-0.280854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.075619"
                                 y3="-1.677774"
                                 z3="1.102922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.252885"
                                 y3="-2.929816"
                                 z3="0.889004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.178174"
                                 y3="0.707547"
                                 z3="-1.90757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.889954"
                                 y3="2.180664"
                                 z3="-0.983381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.351172"
                                 y3="1.532643"
                                 z3="2.055346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.928822"
                                 y3="-0.119127"
                                 z3="2.141606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.469459"
                                 y3="0.619948"
                                 z3="-1.269273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.242994"
                                 y3="2.354366"
                                 z3="-1.029532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.476304"
                                 y3="2.112836"
                                 z3="1.288877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.925853"
                                 y3="0.430824"
                                 z3="1.002841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.350664"
                                 y3="-1.634732"
                                 z3="0.74458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.308162"
                                 y3="0.395229"
                                 z3="-1.351314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.03534"
                                 y3="1.570219"
                                 z3="0.874246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.748605"
                                 y3="3.086859"
                                 z3="-1.163559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.439547"
                                 y3="2.439443"
                                 z3="-1.103732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.67974"
                                 y3="-3.472531"
                                 z3="-1.188495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.173622"
                                 y3="-3.609535"
                                 z3="-2.104638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.137884"
                                 y3="-3.725392"
                                 z3="-0.340782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.614905"
                                 y3="0.848762"
                                 z3="-2.709354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.42715"
                                 y3="-1.555722"
                                 z3="2.144165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.911801"
                                 y3="-1.587413"
                                 z3="0.387623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.923636"
                                 y3="-3.014416"
                                 z3="-0.158197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.350668"
                                 y3="-2.928757"
                                 z3="1.514599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.826736"
                                 y3="-3.832821"
                                 z3="1.128239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.466855 0.000000 3.803013 5.084459 0.000000 4.860205 4.130505 4.293149 0.000000 4.859525 4.160849 2.266572 2.886871 0.000000 3.371609 2.290419 5.210946 5.533711 5.281376 0.000000 2.277736 2.797496 3.232685 2.865012 3.133414 3.044341 0.000000 2.441579 2.890363 5.194493 5.064357 5.406098 1.486387 2.508873 0.000000 3.524500 2.957328 6.161287 4.839603 5.919568 2.534229 3.026646 1.546938 0.000000 2.769778 4.363929 6.160920 6.431311 6.755790 2.476122 3.817871 1.551636 2.458085 0.000000 4.514900 4.129266 7.540234 6.328693 7.423632 3.262626 4.501663 2.461979 1.535527 2.480516 0.000000 4.143301 4.893708 7.540840 7.144132 7.867409 3.295737 4.856946 2.479387 2.474568 1.536363 1.541381 0.000000 1.221243 3.280696 3.853606 4.166549 4.342700 2.471362 1.389562 1.560715 2.565896 2.543331 3.784491 3.762789 0.000000 4.301871 1.222673 5.223829 5.132774 4.751658 1.399272 3.200082 2.554539 3.078925 3.807687 3.986399 4.427129 3.230422 0.000000 2.781331 4.014308 2.362046 2.464114 2.468457 4.412197 1.469007 3.885882 4.395418 5.019903 5.861260 6.149058 2.483191 4.494069 0.000000 3.970158 4.651061 3.556142 1.423313 2.948060 5.497956 2.482433 4.824622 4.871185 5.999002 6.343903 6.892456 3.600453 5.421591 1.547957 0.000000 5.504969 2.402476 5.945951 6.337106 5.473588 2.447494 4.540048 3.866779 4.470249 4.863469 5.126507 5.428723 4.557665 1.501945 5.695009 6.693706 0.000000 3.795084 4.198298 1.362205 2.992083 1.210666 4.825389 2.438214 4.750002 5.431672 5.957933 6.909590 7.176258 3.480032 4.621377 1.536419 2.509665 5.504254 0.000000 5.109432 5.860947 1.466896 5.347728 2.742595 6.069235 4.515067 6.328509 7.362416 7.289799 8.718148 8.692540 5.131328 5.916159 3.752372 4.811998 6.318312 2.431245 0.000000 5.389958 5.355840 2.438849 5.884887 3.156583 5.509949 4.713286 6.113987 7.223442 7.090208 8.487095 8.447923 5.222284 5.217937 4.398421 5.593880 5.296660 3.086365 1.513361 0.000000 4.228960 2.234761 6.234881 4.482663 5.604154 2.661375 3.119108 2.219339 1.107219 3.405757 2.205487 3.388306 3.101064 2.660229 4.488907 4.830143 4.015870 5.341004 7.339124 7.109686 0.000000 3.400853 3.581115 6.089938 4.352576 5.853041 3.423662 2.907581 2.190878 1.106235 2.972221 2.185207 3.048701 2.595532 3.929147 4.051769 4.270511 5.392567 5.302862 7.404611 7.488099 1.762745 0.000000 2.306266 5.070859 6.028378 6.439414 6.859625 3.346966 3.883209 2.189884 3.010609 1.111985 3.154009 2.195033 2.533415 4.646938 4.847259 5.788521 5.780187 5.926565 7.246898 7.258054 4.051594 3.141101 0.000000 3.162319 4.751042 6.272707 7.149492 7.066639 2.552772 4.382719 2.223156 3.389518 1.101961 3.339222 2.204355 3.095246 3.946938 5.530045 6.687115 4.716808 6.260573 7.250547 6.905251 4.200320 4.016694 1.751989 0.000000 5.343982 4.071702 8.087220 6.823450 7.797895 3.372516 5.094840 3.044047 2.183584 3.184930 1.104319 2.189530 4.499982 3.857070 6.521504 7.017267 4.770051 7.415354 9.161069 8.768899 2.380144 3.028434 4.046386 3.814956 0.000000 5.117988 4.932685 8.235422 6.596109 8.052994 4.314837 5.105332 3.361220 2.188434 3.294313 1.102997 2.198498 4.470307 4.963790 6.359186 6.622016 6.147364 7.538326 9.487088 9.369715 2.783244 2.359894 3.710888 4.230997 1.765494 0.000000 4.500036 5.859219 8.133438 7.663683 8.578572 4.316317 5.481255 3.310038 3.185603 2.183980 2.193579 1.104042 4.340886 5.472750 6.650028 7.297532 6.520084 7.807848 9.356211 9.237348 4.180133 3.443394 2.332442 2.846666 2.961907 2.342603 0.000000 4.953320 5.296518 8.199992 8.015618 8.535960 3.549223 5.656698 3.164049 3.282708 2.190199 2.190224 1.103062 4.564633 4.643844 6.997951 7.828782 5.376568 7.893327 9.245685 8.842998 4.012083 4.027866 2.991781 2.363761 2.325202 2.880425 1.764391 0.000000 3.768534 3.193045 5.692864 6.501312 6.017073 1.018911 3.899352 2.130324 3.291161 2.497736 3.665700 3.326299 3.127817 2.101862 5.184512 6.380138 2.587112 5.512023 6.436410 5.753074 3.542587 4.213710 3.427882 2.140796 3.691677 4.758286 4.342680 3.311317 0.000000 3.217367 1.994414 3.828871 2.558157 3.098092 2.975897 1.037131 2.694992 2.844051 4.190723 4.364397 5.003517 2.136124 2.726148 2.144975 2.728167 4.082611 2.797334 4.951197 4.974570 2.566872 2.855673 4.468904 4.789897 4.783607 4.965358 5.728167 5.739183 3.947514 0.000000 2.320409 4.872841 2.381503 3.432327 3.321464 4.798725 2.134107 4.109624 4.795458 4.941566 6.137016 6.179306 2.558355 5.160752 1.134075 2.211982 6.349386 2.188266 3.842459 4.661861 5.122148 4.385357 4.542895 5.394719 6.914485 6.607324 6.547355 7.054996 5.433742 3.052354 0.000000 3.910459 4.988809 4.419113 1.994164 4.018507 5.652870 2.770602 4.724026 4.555778 5.750247 5.920147 6.493917 3.606741 5.744166 2.201942 1.108741 7.131802 3.486468 5.766598 6.532706 4.651266 3.754033 5.439219 6.563595 6.690377 6.037696 6.761113 7.503079 6.537463 3.058594 2.556377 0.000000 4.692303 5.626270 3.596976 2.076803 3.101238 6.474706 3.442125 5.838821 5.962736 6.953769 7.425010 7.913452 4.511715 6.380707 2.200149 1.105561 7.575138 2.737991 4.714381 5.730164 5.933330 5.337137 6.658415 7.591747 8.117287 7.683370 8.275986 8.857320 7.317220 3.747757 2.576770 1.811632 0.000000 6.099840 3.120865 6.954402 7.210961 6.545688 2.797479 5.344147 4.198702 4.683102 4.951647 5.012166 5.266610 5.175672 2.172795 6.600699 7.577112 1.097843 6.533669 7.355720 6.309246 4.271029 5.711781 5.973460 4.732540 4.467438 6.035044 6.368778 5.008309 2.687485 4.890157 7.205290 7.914320 8.509071 0.000000 6.258847 2.546272 6.203391 6.286374 5.363824 3.376253 4.956324 4.687281 5.091652 5.828704 5.843805 6.339707 5.245718 2.142567 5.993279 6.840605 1.104373 5.635832 6.447842 5.386824 4.436796 5.941107 6.718191 5.770118 5.426684 6.793012 7.427596 6.329310 3.661054 4.336048 6.782407 7.366596 7.672892 1.768185 0.000000 5.458430 3.141637 5.583400 6.724867 5.422487 2.761056 4.746779 4.209266 5.111584 5.070663 5.799220 5.857808 4.688059 2.175468 5.752158 6.921687 1.097809 5.383308 5.784257 4.628625 4.815390 5.988325 5.904272 4.730207 5.553690 6.861453 6.919953 5.781709 2.649473 4.482381 6.291990 7.444162 7.716227 1.777604 1.768018 0.000000 5.215245 4.026926 3.961705 0.996503 2.149655 5.601261 3.106843 5.384158 5.320500 6.823441 6.836012 7.621178 4.490591 5.021290 2.645903 2.002546 6.053667 2.618453 4.801095 5.256696 4.861729 5.004668 6.916067 7.429773 7.232870 7.219378 8.238263 8.415349 6.538676 2.714964 3.701160 2.854652 2.405893 7.001418 5.881754 6.373103 0.000000 5.313743 6.737433 1.991209 6.161727 3.752349 6.657747 5.159529 6.832755 7.969817 7.609727 9.264080 9.079758 5.575214 6.688354 4.331889 5.430135 7.090033 3.239876 1.105739 2.200559 8.072747 7.977965 7.449264 7.494941 9.774188 10.026592 9.667540 9.629520 6.921260 5.743748 4.135814 6.298349 5.242665 8.080140 7.323873 6.469315 5.711604 0.000000 5.888374 6.263531 2.095758 5.216005 2.559539 6.808613 4.993093 7.043089 7.924651 8.118388 9.351027 9.465000 5.821522 6.495756 4.068101 4.815780 6.904329 2.631613 1.104092 2.192129 7.797596 7.895690 8.078789 8.167478 9.778844 10.067583 10.131171 10.061372 7.271386 5.305494 4.299008 5.853272 4.539520 7.979305 6.879878 6.457570 4.560915 1.822452 0.000000 5.525866 4.627862 2.778310 5.356152 2.640929 5.168569 4.424595 5.872036 6.822790 7.019363 8.121343 8.262622 5.115076 4.620669 4.262310 5.325089 4.656627 2.914918 2.168893 1.100996 6.552998 7.130248 7.307470 6.922648 8.312698 8.996868 9.118215 8.650559 5.526009 4.459811 4.782665 6.294204 5.559207 5.715698 4.574967 4.127320 4.639813 3.112750 2.507400 0.000000 4.812311 5.111136 2.644363 6.175023 3.720605 4.836485 4.487483 5.491356 6.743665 6.313206 7.893243 7.702232 4.714069 4.749145 4.414927 5.791963 4.802303 3.383940 2.170229 1.097891 6.741243 7.094291 6.504137 6.013333 8.176636 8.823852 8.489768 8.030967 4.936593 4.840885 4.555246 6.612310 6.071152 5.736498 5.097348 4.030764 5.672852 2.567753 3.103012 1.770276 0.000000 6.416169 6.270336 3.398418 6.865780 4.045030 6.416763 5.806045 7.121446 8.256994 8.046732 9.484063 9.406777 6.286581 6.077123 5.468001 6.612956 5.945030 4.106277 2.169519 1.096338 8.117267 8.561629 8.234943 7.775346 9.716073 10.395085 10.213575 9.736643 6.568033 6.033652 5.697934 7.579772 6.668801 6.916017 5.958601 5.178515 6.173562 2.564719 2.601487 1.772087 1.773523 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4725847 0.2178187 0.1983470</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.02926 -14.01157 -10.03317 -10.00962 -9.99175 -9.96075 -9.95578 -9.94819 -9.94412 -9.90577 -9.89497 -9.89442 -9.89021 -9.88895 -9.88845 -1.03997 -0.98248 -0.96846 -0.95923 -0.92968 -0.85463 -0.83584 -0.75759 -0.72089 -0.69372 -0.68158 -0.64957 -0.64546 -0.61441 -0.58074 -0.55003 -0.54483 -0.51650 -0.50644 -0.50241 -0.48747 -0.46640 -0.45855 -0.44836 -0.43336 -0.43003 -0.42117 -0.41568 -0.40997 -0.40700 -0.39144 -0.38514 -0.37290 -0.37100 -0.36999 -0.36441 -0.35474 -0.35376 -0.35073 -0.34349 -0.33315 -0.32732 -0.31807 -0.31194 -0.30278 -0.30240 -0.29910 -0.29689 -0.27034 -0.26884 -0.26761 -0.24454 -0.23897 -0.21974 -0.21602 -0.20234 -0.19487</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.04846 -0.02907 -0.01048 0.04793 0.05980 0.06649 0.07996 0.08336 0.08679 0.09234 0.10408 0.10589 0.10998 0.11283 0.12665 0.13045 0.13251 0.13543 0.14162 0.14794 0.14978 0.15575 0.15675 0.16155 0.16622 0.16949 0.18221 0.18359 0.18586 0.18697 0.19098 0.19435 0.19645 0.20966 0.22145 0.22955 0.23527 0.24086 0.24866 0.25457 0.25663 0.26487 0.26996 0.27389 0.27499 0.28064 0.28331 0.28936 0.29441 0.29671 0.30125 0.30611 0.31708 0.32269 0.32646 0.33553 0.33603 0.34560 0.36211 0.36778 0.37272 0.37743 0.38839 0.40148 0.40989 0.41451 0.42256 0.43754 0.45370 0.45616 0.46192 0.47431 0.47848 0.49791 0.51229 0.52130 0.52260 0.52901 0.54390 0.55173 0.56586 0.56660 0.57929 0.61351 0.61518 0.63537 0.65320 0.66809 0.68795 0.70340 0.71893 0.73301 0.76463 0.78370 0.79617 0.80582 0.81397 0.83049 0.84261 0.84796 0.86073 0.87055 0.88089 0.89016 0.89462 0.91715 0.92834 0.93986 0.95012 0.96110 0.96766 0.98929 1.00157 1.00825 1.01784 1.03659 1.04154 1.05299 1.06478 1.06734 1.07463 1.08445 1.10345 1.10804 1.11912 1.12389 1.13390 1.15064 1.17115 1.17894 1.19187 1.21204 1.22783 1.25177 1.25984 1.27633 1.29689 1.31697 1.38560 1.48273 1.51483 1.57754 1.64657 1.69505 1.70307 1.72423 1.76872 22.38917 22.40611 22.47289 22.48647 22.54148 22.54770 22.61450 22.61853 22.62044 22.63181 22.65336 22.68348 22.70958 31.49963 31.53874 41.50551 41.50780 41.53732 41.56967 41.57096</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">1.13241 0.85928 0.96818 0.83747 1.28850 1.04264 1.08857 0.41895 0.35766 0.23851 1.13239 0.85931 0.96320 0.85270 1.04511 1.25138 1.13156 0.35133 0.37042 0.31285 1.13236 0.85927 0.95240 0.87934 1.17111 1.12830 1.14024 0.37150 0.31921 0.28129 1.13228 0.85956 0.94156 0.89317 1.27678 1.12574 1.06197 0.47944 0.33057 0.32794 1.13242 0.85925 0.96987 0.83504 1.10919 1.16769 1.14333 0.37330 0.35952 0.27988 1.15921 0.83107 0.82311 0.74010 1.13119 0.95150 1.01550 0.44484 0.13979 0.19039 1.15917 0.83108 0.82254 0.73591 0.94015 1.15224 1.01663 0.10566 0.44865 0.17164 1.17441 0.81381 0.73101 0.56382 0.88817 0.75834 0.90406 0.01792 -0.09093 -0.02773 1.17426 0.81415 0.72143 0.65393 0.86658 0.90693 0.90135 0.10844 0.19754 0.17101 1.17427 0.81415 0.72176 0.66236 0.85855 0.93006 0.88315 0.09156 0.31866 0.14325 1.17429 0.81423 0.72460 0.61122 0.87072 0.92546 0.86813 0.11600 0.24367 0.10592 1.17428 0.81425 0.72490 0.59977 0.88590 0.91813 0.86169 0.13773 0.22598 0.08460 1.17451 0.81394 0.79135 0.23338 0.90213 0.75293 0.84550 0.05834 0.16118 0.06549 1.17451 0.81418 0.79625 0.20795 0.76276 0.92069 0.82069 0.12617 0.02471 0.08138 1.17428 0.81407 0.72639 0.63508 0.77923 0.86716 0.97026 0.00628 0.07868 0.17492 1.17439 0.81422 0.74360 0.61915 0.95948 0.90099 0.73642 0.22630 0.13926 0.04807 1.17415 0.81428 0.72465 0.72020 0.93486 0.87634 0.94688 0.22190 0.14841 0.25311 1.17458 0.81385 0.80814 0.23111 0.79514 0.86119 0.81428 0.11117 0.07874 0.05038 1.17441 0.81418 0.75291 0.59248 0.85354 0.75801 0.97780 0.11122 0.04117 0.18734 1.17419 0.81439 0.72764 0.67180 0.91046 0.88265 0.94394 0.18799 0.14292 0.23229 0.50755 0.21205 0.51296 0.25874 0.50512 0.21619 0.51750 0.27007 0.51712 0.25831 0.51619 0.26145 0.51635 0.25962 0.51819 0.26066 0.49798 0.19777 0.46633 0.15593 0.49025 0.23393 0.51262 0.25544 0.51617 0.28855 0.50782 0.25183 0.50337 0.23324 0.50783 0.25229 0.47292 0.15812 0.51438 0.26084 0.51186 0.26216 0.50870 0.23315 0.51010 0.25784 0.51055 0.26493</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4410 -3.6115 2.4013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5700</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.8116 -108.0131 -136.4540</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2798 -4.7946 -3.1081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2813 7.0798 -21.3611 0.2798 -4.7946 -3.1081</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.5300 -10.8223 93.0356 14.2313 -15.5294 51.3360 21.9016 -18.6805 32.8272 5.0097</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4723.9488 -1851.9371 -1276.4106 -249.5849 -104.7721 -278.5265 59.0225 -47.5072 63.8160 -1046.1899 -1026.0341 -561.9034 -26.9813 -58.9997 -62.0994</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="0.05377"
                                 y3="1.816582"
                                 z3="1.663346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.584143"
                                 y3="-1.204759"
                                 z3="-1.777802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.838898"
                                 y3="-0.717632"
                                 z3="0.921403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.343189"
                                 y3="1.717198"
                                 z3="-2.627844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.818996"
                                 y3="-0.171249"
                                 z3="-1.118715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.758518"
                                 y3="-0.920812"
                                 z3="0.221782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.644321"
                                 y3="0.807317"
                                 z3="-0.317907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.736005"
                                 y3="0.571372"
                                 z3="0.332633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.368542"
                                 y3="1.241868"
                                 z3="-0.928567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.73714"
                                 y3="0.968963"
                                 z3="1.445961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.899195"
                                 y3="1.038408"
                                 z3="-0.757189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.144343"
                                 y3="0.897803"
                                 z3="0.784349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.302036"
                                 y3="1.111521"
                                 z3="0.634935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.249486"
                                 y3="-1.691849"
                                 z3="-0.800715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.028854"
                                 y3="1.273412"
                                 z3="-0.183759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.417893"
                                 y3="2.289117"
                                 z3="-1.28501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.5213"
                                 y3="-3.189083"
                                 z3="-0.708325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.990348"
                                 y3="0.073733"
                                 z3="-0.201077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.646011"
                                 y3="-1.980909"
                                 z3="0.977226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.898992"
                                 y3="-3.117784"
                                 z3="0.275085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.973648"
                                 y3="0.830617"
                                 z3="-1.870604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.111571"
                                 y3="2.31727"
                                 z3="-0.896373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.487675"
                                 y3="1.994757"
                                 z3="1.76195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.637624"
                                 y3="0.337188"
                                 z3="2.348358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.226586"
                                 y3="0.124863"
                                 z3="-1.285202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.462684"
                                 y3="1.882148"
                                 z3="-1.192511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.797925"
                                 y3="1.698641"
                                 z3="1.172349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.648654"
                                 y3="-0.060105"
                                 z3="1.010015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.220318"
                                 y3="-1.408106"
                                 z3="0.992935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.361833"
                                 y3="0.239008"
                                 z3="-1.140815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.089531"
                                 y3="1.763066"
                                 z3="0.808446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.695374"
                                 y3="3.120828"
                                 z3="-1.273534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.433248"
                                 y3="2.686042"
                                 z3="-1.07132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.123072"
                                 y3="-3.49802"
                                 z3="-1.580813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.563114"
                                 y3="-3.73327"
                                 z3="-0.766124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.051807"
                                 y3="-3.488936"
                                 z3="0.211702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.028135"
                                 y3="0.995468"
                                 z3="-2.666512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.763566"
                                 y3="-2.161497"
                                 z3="2.057097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.62751"
                                 y3="-1.790253"
                                 z3="0.509421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.784021"
                                 y3="-2.908157"
                                 z3="-0.801684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.89927"
                                 y3="-3.263112"
                                 z3="0.720604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.468167"
                                 y3="-4.059354"
                                 z3="0.385405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.609913 0.000000 3.916663 4.386366 0.000000 4.916259 4.222520 4.332583 0.000000 5.166203 4.570577 2.328349 2.832263 0.000000 3.532365 2.336262 4.654781 5.648315 5.785106 0.000000 2.330517 2.772881 2.945764 3.008296 3.417228 3.008543 0.000000 2.480173 2.989208 4.789354 5.168865 5.789295 1.496466 2.478875 0.000000 3.522283 3.145038 5.863400 5.031291 6.349700 2.524404 3.104687 1.562144 0.000000 2.822444 4.444447 5.849099 6.554806 7.131660 2.455110 3.817281 1.549144 2.418413 0.000000 4.609972 4.130741 7.162628 6.551905 7.820770 3.062584 4.570548 2.466825 1.553597 2.491799 0.000000 4.283641 4.864197 7.168966 7.375808 8.257076 3.052213 4.914719 2.471983 2.491170 1.556604 1.567229 0.000000 1.271369 3.356491 3.646002 4.243794 4.658723 2.534248 1.376968 1.561862 2.594604 2.570567 3.857836 3.851146 0.000000 4.450890 1.278530 4.541989 5.278950 5.301213 1.378082 3.172608 2.577470 3.142504 3.786897 3.804886 4.195107 3.289017 0.000000 2.836222 3.938281 2.416983 2.503858 2.483103 4.395825 1.467028 3.864412 4.460138 5.046125 5.960354 6.259927 2.475786 4.463286 0.000000 3.876237 4.632735 3.753137 1.461464 2.836220 5.478730 2.505309 4.777267 4.912611 5.981252 6.461306 7.020039 3.531421 5.434363 1.547825 0.000000 5.730196 2.441226 5.270238 6.533790 6.147724 2.463011 4.562188 3.907776 4.516597 4.838239 4.850613 5.080459 4.667563 1.524509 5.726484 6.772037 0.000000 3.972437 4.110667 1.381723 3.001498 1.260449 4.870284 2.460821 4.782353 5.532765 6.026466 6.978944 7.249413 3.551861 4.631743 1.537531 2.531905 5.590907 0.000000 5.346034 5.107523 1.500139 5.326337 2.774484 5.559087 4.296711 5.991305 7.084715 7.047416 8.309910 8.307455 5.026666 5.216370 3.814930 4.985891 5.567932 2.457610 0.000000 5.915576 4.472833 2.486376 5.666830 3.386909 5.149944 4.565260 5.924220 6.942785 7.059634 8.034604 8.123599 5.316305 4.516692 4.500031 5.648002 4.528925 3.228135 1.530857 0.000000 4.140877 2.466190 5.775203 4.471523 5.926534 2.737127 3.043875 2.231129 1.101138 3.406122 2.233966 3.430045 3.025048 2.834062 4.365952 4.664309 4.208740 5.291640 6.898941 6.628459 0.000000 3.322258 3.938863 6.084577 4.816945 6.435355 3.443848 3.195234 2.167871 1.106146 2.774130 2.202376 2.995309 2.659539 4.101875 4.329039 4.546193 5.541092 5.616625 7.425259 7.484508 1.782775 0.000000 2.442409 5.137137 6.036220 6.533343 7.263877 3.377030 3.942742 2.152667 2.796410 1.101968 3.041882 2.214399 2.612907 4.657405 4.970428 5.782319 5.823086 6.128013 7.351450 7.573970 3.849012 2.704098 0.000000 3.055184 4.859998 5.756834 7.174643 7.346227 2.622541 4.254545 2.220564 3.410144 1.106057 3.424571 2.242903 2.998396 3.995069 5.391118 6.524542 4.798341 6.184101 6.836494 6.847584 4.299300 3.837412 1.764622 0.000000 5.382216 3.908701 7.449830 6.892036 8.052751 3.075027 5.012698 3.003291 2.197093 3.223385 1.104785 2.210711 4.479119 3.521121 6.454679 6.988068 4.316664 7.298087 8.457579 7.982676 2.432389 3.071014 3.975607 3.971479 0.000000 5.253451 4.991457 8.033716 6.957535 8.532767 4.143588 5.291663 3.388064 2.205687 3.282217 1.104048 2.231200 4.609166 4.821991 6.597591 6.893223 5.882478 7.733111 9.240233 9.019281 2.785826 2.409308 3.555585 4.272645 1.775496 0.000000 4.770953 5.906698 8.013888 8.089333 9.110257 4.123482 5.712561 3.369156 3.244131 2.203208 2.228618 1.104108 4.565800 5.289595 6.973145 7.645607 6.177624 8.073650 9.212883 9.123900 4.241411 3.446565 2.402617 2.811307 2.973679 2.395543 0.000000 5.006172 5.059882 7.516890 8.079523 8.731836 3.116892 5.525521 3.056327 3.263762 2.214253 2.211658 1.105822 4.517353 4.182783 6.913211 7.792437 4.745897 7.735568 8.514226 8.176581 4.030758 3.965226 3.075337 2.448111 2.341020 2.942457 1.772518 0.000000 3.942334 3.224190 5.106617 6.610836 6.516303 1.022444 3.851307 2.142170 3.276660 2.474428 3.444850 3.010415 3.186925 2.059175 5.160486 6.353857 2.560232 5.547302 5.894249 5.444781 3.643156 4.178485 3.498905 2.248859 3.400737 4.542042 4.040807 2.777447 0.000000 3.244192 1.839860 3.362105 2.884800 3.481491 2.774480 1.039208 2.585041 2.916457 4.102179 4.352306 4.944278 2.086932 2.537760 2.182867 2.907082 3.935104 2.796340 4.494436 4.439595 2.517352 3.239853 4.430394 4.602250 4.592109 5.096915 5.839893 5.460816 3.732744 0.000000 2.308128 4.758697 2.593873 3.445945 3.232117 4.728093 2.066582 4.035004 4.812824 4.932928 6.232269 6.293684 2.484796 5.067038 1.108113 2.183371 6.313674 2.164361 4.058137 4.976183 4.955421 4.567582 4.681203 5.172084 6.852767 6.851973 6.897363 6.983389 5.353986 3.017833 0.000000 3.658665 4.915403 4.567184 2.055237 3.920652 5.522699 2.714824 4.566603 4.490536 5.627909 5.991852 6.578680 3.416024 5.661945 2.170660 1.101775 7.105029 3.480217 5.907506 6.539664 4.366152 3.909065 5.289622 6.296160 6.636683 6.281925 7.082930 7.455175 6.401623 3.178181 2.516648 0.000000 4.515933 5.637098 3.988633 2.132992 2.883602 6.452592 3.446063 5.758827 5.980534 6.881769 7.521841 8.003824 4.398041 6.416164 2.180736 1.110926 7.693920 2.788842 5.101200 5.981859 5.771999 5.559821 6.600198 7.353013 8.079507 7.937674 8.588435 8.785808 7.279149 3.927645 2.488168 1.802813 0.000000 6.561370 2.768782 6.213919 6.945665 6.825622 3.166109 5.271558 4.513430 4.790848 5.430689 4.940866 5.385424 5.428958 2.152663 6.477408 7.361985 1.103996 6.388126 6.490571 5.367501 4.340899 5.855441 6.440310 5.514705 4.199695 5.879691 6.460652 4.991013 3.316832 4.509294 7.150777 7.647490 8.329159 0.000000 6.079689 2.723473 4.849279 6.451372 5.658198 3.211677 4.719718 4.594876 5.295088 5.633001 5.822236 6.056072 5.050063 2.153997 5.667832 6.739792 1.103450 5.238287 4.881268 3.667304 4.902912 6.246897 6.550220 5.529215 5.345620 6.849917 7.155205 5.773946 3.353655 4.095719 6.302818 7.234425 7.567802 1.775536 0.000000 5.852174 3.365951 5.665932 7.381249 6.873382 2.584837 5.099744 4.074366 4.876581 4.676103 4.984821 4.893885 4.940145 2.213194 6.283959 7.456826 1.103540 6.187594 5.943509 4.965096 4.795899 5.911297 5.715255 4.421279 4.475481 6.052494 5.947685 4.374677 2.229030 4.642470 6.714932 7.741852 8.358368 1.793954 1.797790 0.000000 5.377736 4.321962 3.980409 0.995761 2.093410 5.909858 3.351703 5.645508 5.674971 7.081775 7.185768 7.960052 4.690742 5.385250 2.690702 1.988585 6.484005 2.632373 4.745252 5.058509 5.067394 5.594384 7.143809 7.594938 7.436192 7.685783 8.745200 8.576956 6.834836 3.163725 3.680424 2.869459 2.359405 6.921352 6.234542 7.362052 0.000000 5.527405 5.875744 2.056589 6.245832 3.748325 5.949882 4.917743 6.378685 7.622325 7.241025 8.767982 8.574045 5.409650 5.789503 4.453005 5.726122 6.052546 3.270087 1.101160 2.199441 7.569360 7.956103 7.512627 6.877754 8.957731 9.725339 9.433057 8.733710 6.124289 5.249843 4.445640 6.578258 5.778818 7.047922 5.400113 6.243888 5.728854 0.000000 6.021228 5.721496 2.125883 5.230944 2.434275 6.451358 4.826763 6.789908 7.759273 7.920129 9.072504 9.178597 5.721580 6.022061 4.076709 4.974299 6.422422 2.580610 1.103871 2.192037 7.490579 8.016434 8.156040 7.790370 9.234899 9.950615 10.072272 9.449404 6.875505 5.003717 4.376852 5.991249 4.895122 7.270207 5.687259 6.898364 4.517166 1.810945 0.000000 6.037598 3.898576 2.787551 4.992304 2.943187 5.062774 4.314754 5.815877 6.617228 7.111061 7.761619 8.062448 5.267394 4.212907 4.293906 5.232524 4.315486 3.048765 2.183423 1.102994 6.144626 7.161066 7.642091 7.060401 7.653862 8.695660 9.088745 8.163229 5.523968 3.985806 4.989506 6.144628 5.638197 5.003453 3.447519 4.974885 4.333066 3.112819 2.523323 0.000000 5.523262 4.079974 2.720788 6.017695 4.077752 4.372026 4.384267 5.298020 6.420968 6.319249 7.369474 7.337748 4.898011 3.833790 4.627604 5.926104 3.707778 3.629667 2.181972 1.104106 6.202618 7.059896 6.926390 6.016241 7.282015 8.402867 8.347184 7.295089 4.526171 4.253638 5.030545 6.691252 6.399728 4.640144 2.914575 3.990111 5.557193 2.544675 3.107604 1.796145 0.000000 6.968774 5.408271 3.442438 6.611641 4.183637 6.098808 5.670384 6.966335 7.993539 8.056959 9.031652 9.093013 6.404269 5.410011 5.552834 6.648041 5.181545 4.201748 2.168367 1.105751 7.656027 8.569584 8.603441 7.775826 8.916716 10.034424 10.104557 9.070112 6.305322 5.518567 5.998349 7.579571 6.900988 5.953408 4.205185 5.552086 5.921068 2.546307 2.551132 1.789551 1.791033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4638403 0.2290851 0.1961364</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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 68382 LenC2= 12154 LenP2D= 38275.</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= 244 RedAO= T EigKep= 1.32D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42.</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">-992.470515731511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.350518206220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119997525292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.810551276922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460033070703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.872412389305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061861112382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.981134792681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108722403376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.985614056074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004479263393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986312992837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000698936762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986490689211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177696374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986499373734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008684523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986693750167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194376433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986692373794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001376373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694440406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002066612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694470670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694492763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694495523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694495686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694495683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.986694495678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-992.986694496</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">9.892166397294e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.778997050340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.068661217553e+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=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.66917948e-01 -1.42086571e+00 9.44737642e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014824076 0.022551083 0.063132301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033356969 0.030563635 -0.053833343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004896001 0.008135182 0.016232893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005110961 -0.012287005 -0.028012229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019570664 -0.028520809 -0.064860030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004821400 -0.002966915 -0.008840626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497520 0.001936721 -0.004405602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010691722 0.000227310 0.004374688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727054 0.003098472 -0.012138191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005934094 0.006548778 0.006281921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008466386 0.001390849 -0.008303416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012499863 0.001523581 0.005718985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006990931 -0.018100838 -0.055099494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029160376 -0.018147769 0.056610451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002613791 0.009039411 0.008919849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002436471 0.009588395 0.008789659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971443 -0.016652504 -0.008456267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020094741 0.037575676 0.051927253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007257045 0.000995935 0.008543752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004752304 -0.008679338 -0.005186341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268078 0.002072555 0.004617245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890490 -0.000543190 0.003797291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711676 -0.004674805 -0.005505053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316415 -0.003568115 0.000767219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236919 -0.001089044 -0.000224434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000419106 0.000786859 -0.001203995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097382 0.000176589 0.000770664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001736613 -0.000768895 -0.000207020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429314 -0.004206001 0.000447037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004595536 -0.000234043 0.006944864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544203 -0.009384184 -0.016871980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511766 -0.002318446 0.006702798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185500 0.002132526 0.006461720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005330346 0.000149690 0.001920198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021971 0.003243101 0.000894822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132978 -0.000327781 0.005666420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015822 0.001593274 0.001897056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003557341 -0.006169510 -0.003228060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490776 -0.002675196 0.000469416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011600 0.000539882 -0.002028146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980987 0.001316149 0.004639405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226364 -0.003871262 0.001876326</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064860030</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015797958</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010306419240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323115349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016696109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010322753032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000362317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323229984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000476952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323257658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323266621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323266793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323266773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010323266790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-993.010323267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.883452382369e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.769876074183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064499568804e+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=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="244">-18.815536 -18.774547 -18.747487 -18.741765 -18.732425 -14.045334 -14.016674 -10.039356 -10.018368 -9.996918 -9.964965 -9.964465 -9.952556 -9.941561 -9.916434 -9.902420 -9.901640 -9.900282 -9.899081 -9.897493 -1.019468 -0.960760 -0.943886 -0.942281 -0.912189 -0.863137 -0.840818 -0.763110 -0.719313 -0.696830 -0.684815 -0.652137 -0.649343 -0.611762 -0.578016 -0.560266 -0.547427 -0.521667 -0.513863 -0.507862 -0.491752 -0.466795 -0.450859 -0.444830 -0.435848 -0.432199 -0.419588 -0.415134 -0.409699 -0.404146 -0.393674 -0.385419 -0.375245 -0.373706 -0.365518 -0.364054 -0.356050 -0.353734 -0.350240 -0.337405 -0.331762 -0.327666 -0.320010 -0.313994 -0.309151 -0.304271 -0.301501 -0.299702 -0.280161 -0.274234 -0.264202 -0.244530 -0.242040 -0.221501 -0.218483 -0.202359 -0.198717 -0.063590 -0.041786 -0.022284 0.033335 0.043203 0.068450 0.069535 0.081329 0.085039 0.091162 0.093983 0.101743 0.107337 0.109572 0.122396 0.125577 0.126690 0.131572 0.135643 0.140640 0.145068 0.151683 0.155092 0.159585 0.168099 0.168896 0.171212 0.173919 0.179858 0.182179 0.187878 0.191075 0.196903 0.203629 0.211404 0.222007 0.224300 0.231066 0.242683 0.246898 0.250235 0.252422 0.257813 0.260035 0.266906 0.272373 0.274215 0.279735 0.289122 0.293915 0.306538 0.308096 0.309123 0.320006 0.325578 0.329803 0.340997 0.342796 0.360119 0.361472 0.366901 0.374411 0.381697 0.390164 0.401059 0.411368 0.412449 0.430056 0.434805 0.443490 0.452320 0.467313 0.475338 0.478055 0.485276 0.491446 0.507335 0.515819 0.522659 0.529974 0.549951 0.558230 0.585611 0.599009 0.618705 0.630271 0.646007 0.661380 0.673003 0.688327 0.738431 0.743357 0.758268 0.768768 0.788560 0.801560 0.809490 0.823541 0.837415 0.860385 0.860736 0.868867 0.871867 0.902686 0.915672 0.926418 0.931363 0.933448 0.948783 0.949644 0.967799 0.988558 1.001679 1.012777 1.024876 1.028953 1.040646 1.048566 1.052168 1.065609 1.072815 1.082029 1.089989 1.106113 1.116212 1.130423 1.145970 1.154138 1.165953 1.170259 1.189313 1.197692 1.216711 1.241770 1.275961 1.284632 1.290208 1.327797 1.363346 1.467634 1.495474 1.543329 1.652000 1.676276 1.697422 1.721870 1.769320 22.376074 22.392394 22.461319 22.482683 22.544072 22.553354 22.597616 22.608631 22.613528 22.629724 22.640551 22.667178 22.692124 31.490244 31.532935 41.494499 41.508824 41.539440 41.550408 41.568034</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.115393 29.117111 29.117463 29.118716 29.117616 22.045125 22.044134 15.956764 15.958953 15.956478 15.958849 15.959491 15.956406 15.959276 15.955070 15.956794 15.956475 15.958584 15.956736 15.958388 2.479237 2.401678 2.473445 2.770104 2.558149 2.083314 2.122531 1.471969 1.604488 1.522403 1.579611 1.459483 1.485389 1.630230 1.612848 1.595522 1.570286 1.494277 1.405827 1.638490 1.479403 1.368694 1.363933 1.395668 1.374150 1.678978 1.114902 1.665760 1.082542 1.591047 1.424501 1.491375 1.239969 1.154546 1.578313 1.585698 1.767149 1.285789 1.684206 1.744988 1.391129 1.557201 1.506225 1.411306 1.402107 1.283155 1.474111 1.872114 1.144128 2.150604 2.281273 2.250481 2.191524 2.289290 2.297038 2.184113 2.332108 2.331226 2.089579 2.223990 1.201176 2.180053 1.418405 1.294298 1.637928 1.246195 1.347974 1.209857 1.186623 1.206974 1.287906 1.494711 1.180218 1.218745 1.423651 1.356113 1.386941 1.321201 1.408733 1.410839 1.444560 1.315052 1.341908 1.417561 1.499279 1.387335 1.446045 1.407041 1.443344 1.981921 1.431695 1.807068 1.575121 1.964744 1.616610 1.763866 1.540117 1.449578 1.292711 1.358704 1.440151 1.498367 1.423618 1.399869 1.636516 1.646616 1.705294 1.518397 1.779426 1.309062 1.654513 1.942347 1.833053 1.834071 1.805781 2.074377 1.879161 1.718598 2.362163 2.215027 2.261384 2.443171 2.422912 2.340095 2.524196 2.146146 2.394488 2.366262 2.425619 2.129401 2.277623 2.767438 2.177497 2.488958 2.765737 2.200037 2.214148 1.985878 1.952411 2.157847 2.245505 2.243086 2.052543 2.423768 2.402360 2.358069 2.171755 2.403820 2.514211 2.576346 2.500701 2.671214 2.661604 2.672667 2.933196 2.706548 2.837921 2.818722 2.849054 2.839476 2.879376 2.763482 2.886013 2.985415 2.991042 2.967651 2.852723 3.033886 2.864146 2.855425 2.763459 2.712941 2.900902 2.656997 2.691564 2.721369 2.704237 2.750126 2.694341 2.709173 2.770654 2.793064 2.799566 2.704685 2.723716 2.809602 2.698387 2.760215 2.783762 2.937103 2.802533 2.837356 2.850344 2.901782 3.248051 3.211735 3.782296 3.288831 3.596553 5.001674 4.939434 5.109627 5.117515 5.228151 57.408833 57.406651 57.408329 57.405862 57.401973 57.411639 57.386511 57.387192 57.403540 57.397689 57.386942 57.379081 57.379850 80.072653 80.073208 105.850171 105.850836 105.841650 105.845421 105.843585</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.883452382369D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12147.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 16:38:12 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.232166 -0.270235 -0.235027 -0.429018 -0.229495 -0.426686 -0.383674 0.267115 -0.515627 -0.597758 -0.454227 -0.427238 0.201262 0.270698 -0.226348 -0.361878 -0.814776 0.261418 -0.263081 -0.688270 0.280402 0.228299 0.278689 0.212422 0.224573 0.222352 0.224031 0.221145 0.304246 0.377738 0.275820 0.231936 0.195280 0.240345 0.263397 0.239878 0.368957 0.224779 0.225983 0.258150 0.232064 0.224525</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="72">-14.04533 -14.01667 -10.03936 -10.01837 -9.99692 -9.96497 -9.96447 -9.95256 -9.94156 -9.91643 -9.90242 -9.90164 -9.90028 -9.89908 -9.89749 -1.01947 -0.96076 -0.94389 -0.94228 -0.91219 -0.86314 -0.84082 -0.76311 -0.71931 -0.69683 -0.68481 -0.65214 -0.64934 -0.61176 -0.57802 -0.56027 -0.54743 -0.52167 -0.51386 -0.50786 -0.49175 -0.46680 -0.45086 -0.44483 -0.43585 -0.43220 -0.41959 -0.41513 -0.40970 -0.40415 -0.39367 -0.38542 -0.37524 -0.37371 -0.36552 -0.36405 -0.35605 -0.35373 -0.35024 -0.33740 -0.33176 -0.32767 -0.32001 -0.31399 -0.30915 -0.30427 -0.30150 -0.29970 -0.28016 -0.27423 -0.26420 -0.24453 -0.24204 -0.22150 -0.21848 -0.20236 -0.19872</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">1.13251 0.85921 0.97121 0.86197 1.28015 1.04089 1.05827 0.43701 0.34161 0.28700 1.13248 0.85925 0.96394 0.88144 1.04521 1.26440 1.08027 0.35386 0.41486 0.31857 1.13242 0.85924 0.95391 0.89571 1.20928 1.05487 1.14891 0.41522 0.24433 0.32623 1.13235 0.85950 0.94552 0.90855 1.22231 1.16090 1.05612 0.42981 0.37023 0.35413 1.13252 0.85919 0.97228 0.86039 1.06486 1.21950 1.09602 0.31847 0.42117 0.32277 1.15922 0.83105 0.82634 0.73282 1.11768 0.95757 1.01999 0.42214 0.13953 0.20299 1.15918 0.83105 0.82500 0.73269 0.94450 1.12038 1.04557 0.10008 0.39432 0.21239 1.17444 0.81381 0.73045 0.56976 0.89090 0.73769 0.90957 0.02677 -0.06042 -0.02525 1.17430 0.81415 0.72380 0.65540 0.85485 0.91224 0.89062 0.09781 0.20986 0.16468 1.17429 0.81415 0.72264 0.66330 0.83998 0.94182 0.88142 0.07728 0.35144 0.13772 1.17431 0.81425 0.72418 0.62040 0.86168 0.92563 0.86187 0.10692 0.22013 0.11136 1.17432 0.81426 0.72326 0.61647 0.87734 0.92145 0.84938 0.13231 0.22699 0.08738 1.17455 0.81396 0.78912 0.25116 0.88720 0.77461 0.81591 0.08205 0.13951 0.07102 1.17458 0.81422 0.79614 0.22943 0.75820 0.90707 0.80503 0.12011 0.03915 0.07582 1.17428 0.81403 0.72940 0.61235 0.77759 0.87323 0.97491 0.01341 0.08239 0.12817 1.17441 0.81421 0.74063 0.63352 0.96610 0.88556 0.73249 0.22742 0.12983 0.05094 1.17419 0.81431 0.72590 0.72075 0.93694 0.86642 0.93536 0.23468 0.14607 0.22235 1.17468 0.81389 0.80800 0.26318 0.81057 0.83632 0.77612 0.11173 0.07380 0.08196 1.17445 0.81418 0.75143 0.60972 0.87820 0.72447 0.97009 0.12812 0.03939 0.17235 1.17423 0.81440 0.72772 0.67858 0.90986 0.88364 0.92521 0.18541 0.15132 0.21314 0.51075 0.21221 0.51272 0.26431 0.50963 0.21568 0.51442 0.25263 0.51608 0.25840 0.51477 0.26973 0.51508 0.26694 0.51689 0.26517 0.49556 0.19511 0.46263 0.16157 0.49923 0.23105 0.51478 0.25295 0.51256 0.28977 0.50292 0.23843 0.50407 0.24088 0.51049 0.27535 0.47511 0.15859 0.51559 0.25611 0.50989 0.25221 0.50778 0.23778 0.50897 0.26950 0.50671 0.27354</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.269819 -0.314263 -0.240123 -0.439417 -0.267166 -0.409332 -0.365144 0.232281 -0.497714 -0.604021 -0.420737 -0.423164 0.200910 0.280235 -0.179737 -0.355108 -0.776981 0.249759 -0.262414 -0.663502 0.277044 0.222966 0.274690 0.232949 0.225519 0.215505 0.217982 0.217935 0.309331 0.375797 0.269723 0.232271 0.197670 0.258649 0.255046 0.214159 0.366297 0.228304 0.237895 0.254439 0.221535 0.219750</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.00700181e+00 -1.76309997e+00 1.12995889e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5595 -4.4814 2.8721</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9061</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.8060 -108.8445 -136.5943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8745 -5.8909 -4.7548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2756 8.2371 -19.5127 2.8745 -5.8909 -4.7548</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.4420 -35.7197 89.6734 9.3522 -17.7269 53.6234 31.9013 -28.8951 25.2556 -2.0136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4788.3570 -2028.4547 -1146.3718 -164.0374 -246.1848 -201.2859 38.7316 -177.7975 66.0486 -1015.7046 -979.1800 -586.5175 -4.4166 -93.8453 -38.2700</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">-993.0103233</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.112E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.681E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3831258,6.1240719,-14.5071976,2.1370959,-4.3797403,-3.5350688</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0070018 -1.7631 1.1299589</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="0.05376991"
                        y3="1.81658193"
                        z3="1.66334637">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001063 0.000004492 0.000005196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006493 0.000003358 0.000000301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000010 -0.000010063 0.000001268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003463 0.000006704 -0.000012879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003840 -0.000007964 -0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002860 0.000008958 0.000002901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000191 -0.000014056 0.000004971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003422 -0.000016344 0.000015857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002028 0.000000546 -0.000006305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006644 0.000000376 0.000007300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001852 0.000005646 0.000007414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000626 0.000000967 0.000006007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002858 0.000010245 -0.000016350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005216 0.000005824 -0.000001927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019256 -0.000004336 0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001254 0.000012342 -0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015640 -0.000011335 -0.000023195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006378 0.000016039 -0.000020206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000924 -0.000001051 -0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001288 0.000000399 -0.000001525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000569 0.000001155 0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001364 0.000001042 0.000007645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001762 0.000000810 0.000003636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002265 0.000001328 0.000004601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000765 0.000002322 0.000006173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000904 0.000000255 0.000005206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003517 0.000002268 0.000009415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000195 0.000002729 0.000008378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004726 0.000000707 0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006429 -0.000006298 -0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000701 -0.000004993 -0.000008497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000854 -0.000002916 -0.000000625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000431 0.000001369 -0.000006346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000090 0.000002757 0.000009338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000597 0.000000831 0.000008395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002223 0.000005562 0.000009791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004511 -0.000006559 -0.000000453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003112 -0.000004243 -0.000005647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000004 -0.000004927 -0.000007036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003720 -0.000000103 -0.000006758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000272 -0.000002937 -0.000003690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000586 -0.000000903 -0.000007749</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58414268"
                        y3="-1.20475908"
                        z3="-1.77780184"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.83889773"
                        y3="-0.71763224"
                        z3="0.92140264"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.34318862"
                        y3="1.71719753"
                        z3="-2.62784428"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.81899643"
                        y3="-0.17124948"
                        z3="-1.118715"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.75851844"
                        y3="-0.92081223"
                        z3="0.22178158"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.64432102"
                        y3="0.80731744"
                        z3="-0.31790718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7360046"
                        y3="0.57137222"
                        z3="0.33263342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.368542"
                        y3="1.24186815"
                        z3="-0.9285665"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.73713976"
                        y3="0.96896301"
                        z3="1.44596088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8991949"
                        y3="1.03840827"
                        z3="-0.7571887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.14434349"
                        y3="0.89780271"
                        z3="0.78434869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.30203643"
                        y3="1.11152111"
                        z3="0.63493451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.24948605"
                        y3="-1.69184926"
                        z3="-0.80071451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.02885423"
                        y3="1.27341195"
                        z3="-0.18375855"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.41789329"
                        y3="2.2891168"
                        z3="-1.28500983"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5213002"
                        y3="-3.18908261"
                        z3="-0.70832518"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.99034828"
                        y3="0.07373277"
                        z3="-0.20107734"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6460113"
                        y3="-1.98090944"
                        z3="0.97722555"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.89899174"
                        y3="-3.11778407"
                        z3="0.27508534"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.97364786"
                        y3="0.83061693"
                        z3="-1.87060429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.11157064"
                        y3="2.31726995"
                        z3="-0.89637287"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.48767486"
                        y3="1.99475668"
                        z3="1.76194954"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.63762418"
                        y3="0.33718845"
                        z3="2.34835786"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22658588"
                        y3="0.12486256"
                        z3="-1.28520248"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.46268417"
                        y3="1.88214755"
                        z3="-1.19251136"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.79792459"
                        y3="1.69864076"
                        z3="1.17234884"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64865428"
                        y3="-0.06010525"
                        z3="1.01001468"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2203183"
                        y3="-1.40810597"
                        z3="0.99293477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.36183257"
                        y3="0.23900789"
                        z3="-1.14081476"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08953093"
                        y3="1.7630664"
                        z3="0.80844638"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.69537438"
                        y3="3.12082822"
                        z3="-1.27353392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.43324784"
                        y3="2.68604178"
                        z3="-1.07132011"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.12307214"
                        y3="-3.49802024"
                        z3="-1.58081304"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56311443"
                        y3="-3.73327034"
                        z3="-0.76612418"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.05180666"
                        y3="-3.48893617"
                        z3="0.2117021"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0281354"
                        y3="0.995468"
                        z3="-2.66651168"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.76356636"
                        y3="-2.16149669"
                        z3="2.05709712"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.62751004"
                        y3="-1.79025307"
                        z3="0.50942139"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.78402062"
                        y3="-2.90815715"
                        z3="-0.80168447"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.8992703"
                        y3="-3.26311231"
                        z3="0.72060373"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.4681674"
                        y3="-4.05935445"
                        z3="0.38540472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1494999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251792</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22N2O5)]</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="0.05377"
                        y3="1.81658"
                        z3="1.66335"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58414"
                        y3="-1.20476"
                        z3="-1.7778"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8389"
                        y3="-0.71763"
                        z3="0.9214"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.34319"
                        y3="1.7172"
                        z3="-2.62784"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.8190"
                        y3="-0.17125"
                        z3="-1.11872"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.75852"
                        y3="-0.92081"
                        z3="0.22178"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.64432"
                        y3="0.80732"
                        z3="-0.31791"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.73601"
                        y3="0.57137"
                        z3="0.33263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.36854"
                        y3="1.24187"
                        z3="-0.92857"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.73714"
                        y3="0.96896"
                        z3="1.44596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8992"
                        y3="1.03841"
                        z3="-0.75719"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.14434"
                        y3="0.8978"
                        z3="0.78435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.30204"
                        y3="1.11152"
                        z3="0.63494"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.24949"
                        y3="-1.69185"
                        z3="-0.80072"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.02885"
                        y3="1.27341"
                        z3="-0.18376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.41789"
                        y3="2.28912"
                        z3="-1.28501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5213"
                        y3="-3.18908"
                        z3="-0.70833"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.99035"
                        y3="0.07373"
                        z3="-0.20108"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.64601"
                        y3="-1.98091"
                        z3="0.97723"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.89899"
                        y3="-3.11778"
                        z3="0.27509"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.97365"
                        y3="0.83062"
                        z3="-1.8706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.11157"
                        y3="2.31727"
                        z3="-0.89637"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.48768"
                        y3="1.99476"
                        z3="1.76195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.63762"
                        y3="0.33719"
                        z3="2.34836"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22659"
                        y3="0.12486"
                        z3="-1.2852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.46268"
                        y3="1.88215"
                        z3="-1.19251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.79793"
                        y3="1.69864"
                        z3="1.17235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64865"
                        y3="-0.06011"
                        z3="1.01002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.22032"
                        y3="-1.40811"
                        z3="0.99294"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.36183"
                        y3="0.23901"
                        z3="-1.14082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08953"
                        y3="1.76307"
                        z3="0.80845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.69537"
                        y3="3.12083"
                        z3="-1.27353"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.43325"
                        y3="2.68604"
                        z3="-1.07132"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.12307"
                        y3="-3.49802"
                        z3="-1.58081"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56311"
                        y3="-3.73327"
                        z3="-0.76612"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.05181"
                        y3="-3.48894"
                        z3="0.2117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.02813"
                        y3="0.99547"
                        z3="-2.66651"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.76357"
                        y3="-2.1615"
                        z3="2.0571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.62751"
                        y3="-1.79025"
                        z3="0.50942"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.78402"
                        y3="-2.90816"
                        z3="-0.80168"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.89927"
                        y3="-3.26311"
                        z3="0.7206"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.46817"
                        y3="-4.05935"
                        z3="0.38541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C13H22N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1494999999998</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/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/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-9846.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=000251792-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">000251792</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 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="42">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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">0.000202 0.000056 0.126310 0.026723</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.090711e-05</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">1724.0209726648</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="0.05377"
                                 y3="1.816582"
                                 z3="1.663346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.584143"
                                 y3="-1.204759"
                                 z3="-1.777802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.838898"
                                 y3="-0.717632"
                                 z3="0.921403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.343189"
                                 y3="1.717198"
                                 z3="-2.627844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.818996"
                                 y3="-0.171249"
                                 z3="-1.118715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.758518"
                                 y3="-0.920812"
                                 z3="0.221782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.644321"
                                 y3="0.807317"
                                 z3="-0.317907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.736005"
                                 y3="0.571372"
                                 z3="0.332633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.368542"
                                 y3="1.241868"
                                 z3="-0.928567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.73714"
                                 y3="0.968963"
                                 z3="1.445961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.899195"
                                 y3="1.038408"
                                 z3="-0.757189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.144343"
                                 y3="0.897803"
                                 z3="0.784349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.302036"
                                 y3="1.111521"
                                 z3="0.634935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.249486"
                                 y3="-1.691849"
                                 z3="-0.800715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.028854"
                                 y3="1.273412"
                                 z3="-0.183759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.417893"
                                 y3="2.289117"
                                 z3="-1.28501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.5213"
                                 y3="-3.189083"
                                 z3="-0.708325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.990348"
                                 y3="0.073733"
                                 z3="-0.201077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.646011"
                                 y3="-1.980909"
                                 z3="0.977226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.898992"
                                 y3="-3.117784"
                                 z3="0.275085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.973648"
                                 y3="0.830617"
                                 z3="-1.870604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.111571"
                                 y3="2.31727"
                                 z3="-0.896373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.487675"
                                 y3="1.994757"
                                 z3="1.76195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.637624"
                                 y3="0.337188"
                                 z3="2.348358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.226586"
                                 y3="0.124863"
                                 z3="-1.285202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.462684"
                                 y3="1.882148"
                                 z3="-1.192511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.797925"
                                 y3="1.698641"
                                 z3="1.172349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.648654"
                                 y3="-0.060105"
                                 z3="1.010015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.220318"
                                 y3="-1.408106"
                                 z3="0.992935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.361833"
                                 y3="0.239008"
                                 z3="-1.140815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.089531"
                                 y3="1.763066"
                                 z3="0.808446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.695374"
                                 y3="3.120828"
                                 z3="-1.273534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.433248"
                                 y3="2.686042"
                                 z3="-1.07132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.123072"
                                 y3="-3.49802"
                                 z3="-1.580813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.563114"
                                 y3="-3.73327"
                                 z3="-0.766124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.051807"
                                 y3="-3.488936"
                                 z3="0.211702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.028135"
                                 y3="0.995468"
                                 z3="-2.666512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.763566"
                                 y3="-2.161497"
                                 z3="2.057097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.62751"
                                 y3="-1.790253"
                                 z3="0.509421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.784021"
                                 y3="-2.908157"
                                 z3="-0.801684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.89927"
                                 y3="-3.263112"
                                 z3="0.720604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.468167"
                                 y3="-4.059354"
                                 z3="0.385405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.609913 0.000000 3.916663 4.386366 0.000000 4.916259 4.222520 4.332583 0.000000 5.166203 4.570577 2.328349 2.832262 0.000000 3.532364 2.336262 4.654781 5.648315 5.785105 0.000000 2.330517 2.772881 2.945764 3.008296 3.417228 3.008543 0.000000 2.480173 2.989208 4.789355 5.168865 5.789295 1.496465 2.478876 0.000000 3.522283 3.145038 5.863400 5.031291 6.349699 2.524404 3.104687 1.562144 0.000000 2.822444 4.444447 5.849099 6.554806 7.131659 2.455110 3.817282 1.549145 2.418414 0.000000 4.609972 4.130741 7.162628 6.551905 7.820770 3.062585 4.570548 2.466825 1.553597 2.491799 0.000000 4.283641 4.864197 7.168966 7.375808 8.257075 3.052213 4.914719 2.471982 2.491171 1.556604 1.567229 0.000000 1.271368 3.356492 3.646002 4.243794 4.658722 2.534248 1.376968 1.561863 2.594605 2.570568 3.857837 3.851146 0.000000 4.450890 1.278529 4.541990 5.278950 5.301213 1.378083 3.172608 2.577469 3.142503 3.786897 3.804886 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22N2O5</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="0.649045"
                                 y3="-1.517517"
                                 z3="-2.020769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.454956"
                                 y3="1.088961"
                                 z3="1.776585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.65017"
                                 y3="0.449393"
                                 z3="-1.254809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.030816"
                                 y3="-2.31544"
                                 z3="2.022901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.674091"
                                 y3="-0.488868"
                                 z3="0.614004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.797549"
                                 y3="1.236096"
                                 z3="-0.129698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.33675"
                                 y3="-0.880768"
                                 z3="-0.007297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.01709"
                                 y3="-0.217027"
                                 z3="-0.411907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.65625"
                                 y3="-0.941386"
                                 z3="0.815721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.144254"
                                 y3="-0.318996"
                                 z3="-1.469712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.144324"
                                 y3="-0.495067"
                                 z3="0.805793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.472635"
                                 y3="-0.126021"
                                 z3="-0.681562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.710482"
                                 y3="-0.919485"
                                 z3="-0.900519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.103039"
                                 y3="1.788261"
                                 z3="0.92476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.61814"
                                 y3="-1.524589"
                                 z3="-0.316663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.919942"
                                 y3="-2.717553"
                                 z3="0.622227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.142647"
                                 y3="3.308709"
                                 z3="1.028665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.754584"
                                 y3="-0.491248"
                                 z3="-0.248107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.639337"
                                 y3="1.577076"
                                 z3="-1.237598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.131218"
                                 y3="2.713334"
                                 z3="-0.346386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.136255"
                                 y3="-0.715212"
                                 z3="1.759624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.573941"
                                 y3="-2.030068"
                                 z3="0.638076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.081604"
                                 y3="-1.321996"
                                 z3="-1.921819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.010913"
                                 y3="0.40034"
                                 z3="-2.299254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.286364"
                                 y3="0.382443"
                                 z3="1.461802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.800936"
                                 y3="-1.295023"
                                 z3="1.19031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.269411"
                                 y3="-0.766459"
                                 z3="-1.098746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.835226"
                                 y3="0.916392"
                                 z3="-0.750442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.230546"
                                 y3="1.879612"
                                 z3="-0.795876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.205654"
                                 y3="-0.385855"
                                 z3="0.897041">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.531101"
                                 y3="-1.888308"
                                 z3="-1.359758">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.077004"
                                 y3="-3.425789"
                                 z3="0.580208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.842875"
                                 y3="-3.229176"
                                 z3="0.274959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.625427"
                                 y3="3.589845"
                                 z3="1.980869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.109347"
                                 y3="3.694373"
                                 z3="1.062662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.683221"
                                 y3="3.797284"
                                 z3="0.199886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.821422"
                                 y3="-1.713013"
                                 z3="2.082605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.707196"
                                 y3="1.8736"
                                 z3="-2.295909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.609371"
                                 y3="1.186544"
                                 z3="-0.883976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.061134"
                                 y3="2.388335"
                                 z3="0.705306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.1377"
                                 y3="3.059258"
                                 z3="-0.681514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.831715"
                                 y3="3.567299"
                                 z3="-0.398659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,14-16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,19,11,12,9,10,16,14,15,18,13,8,7,6,4,2,5,1,3/E:(4,5)(6,7)/CRV:9.3,11.3,12.3,17.1,18.1,19.1/rA:42O1O1OOO1NNCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s6;s7;s4s15;s14;s3s5s15;s3;s19;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s16;s17;s17;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4638403 0.2290851 0.1961364</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= 13530 NPrTT= 68382 LenC2= 12154 LenP2D= 38275.</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= 244 RedAO= T EigKep= 1.32D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42.</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">-992.492552957155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.631348161438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138795204283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.727816767214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096468605775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.960574555331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.767242211883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.956995047836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.996420492505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.005753298495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048758250659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.009715258635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003961960140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010242537619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000527278984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010283002757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040465138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010289115695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006112939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010336437560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047321865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010336670907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010337039118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010337509426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010337534874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010337535330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010337535598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.010337535658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-993.010337536</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">9.883452403179e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.769876469236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064499918718e+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=454274513.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200578 IEndB=      200578 NGot=   939524096 MDV=   492602524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602524 LenY=   492542547</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=  29890 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523428 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=454086234.</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= 29890 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.00D+02 4.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 6.13D+01 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.15D-01 2.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.03D-05 4.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.45D-09 4.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.39D-13 4.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.40D-16 1.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 with 129 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 167.97 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">187.123 -3.665 167.149 -11.863 1.712 149.643</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.566 -1.044 257.973 -56.402 5.274 309.428</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">PT3987.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 16:55:02 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.81553 -18.77455 -18.74749 -18.74176 -18.73243 -14.04532 -14.01665 -10.03934 -10.01836 -9.99692 -9.96497 -9.96447 -9.95255 -9.94156 -9.91643 -9.90242 -9.90164 -9.90028 -9.89908 -9.89749 -1.01947 -0.96076 -0.94389 -0.94228 -0.91219 -0.86313 -0.84081 -0.76311 -0.71931 -0.69683 -0.68481 -0.65214 -0.64934 -0.61176 -0.57801 -0.56026 -0.54742 -0.52166 -0.51386 -0.50786 -0.49175 -0.46680 -0.45086 -0.44483 -0.43585 -0.43220 -0.41959 -0.41513 -0.40970 -0.40415 -0.39367 -0.38542 -0.37524 -0.37370 -0.36552 -0.36405 -0.35605 -0.35373 -0.35024 -0.33740 -0.33176 -0.32767 -0.32001 -0.31399 -0.30915 -0.30427 -0.30150 -0.29970 -0.28016 -0.27423 -0.26420 -0.24453 -0.24203 -0.22150 -0.21848 -0.20235 -0.19871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.06359 -0.04178 -0.02228 0.03334 0.04321 0.06846 0.06955 0.08135 0.08504 0.09116 0.09399 0.10174 0.10734 0.10957 0.12240 0.12559 0.12669 0.13157 0.13564 0.14066 0.14507 0.15168 0.15511 0.15958 0.16810 0.16890 0.17122 0.17392 0.17986 0.18219 0.18788 0.19108 0.19692 0.20366 0.21142 0.22202 0.22431 0.23109 0.24270 0.24690 0.25027 0.25242 0.25783 0.26004 0.26691 0.27239 0.27421 0.27973 0.28912 0.29393 0.30657 0.30810 0.30912 0.32012 0.32555 0.32982 0.34103 0.34281 0.36014 0.36147 0.36690 0.37441 0.38170 0.39017 0.40106 0.41139 0.41247 0.43005 0.43487 0.44347 0.45233 0.46733 0.47535 0.47808 0.48530 0.49145 0.50736 0.51583 0.52266 0.52997 0.54995 0.55821 0.58559 0.59899 0.61871 0.63028 0.64600 0.66139 0.67301 0.68832 0.73844 0.74334 0.75831 0.76874 0.78856 0.80155 0.80949 0.82353 0.83744 0.86038 0.86071 0.86887 0.87188 0.90270 0.91569 0.92644 0.93136 0.93346 0.94879 0.94965 0.96780 0.98856 1.00169 1.01279 1.02488 1.02896 1.04065 1.04858 1.05218 1.06563 1.07282 1.08203 1.09000 1.10612 1.11620 1.13043 1.14597 1.15415 1.16596 1.17027 1.18933 1.19768 1.21670 1.24177 1.27597 1.28463 1.29021 1.32780 1.36332 1.46766 1.49548 1.54335 1.65202 1.67630 1.69743 1.72186 1.76935 22.37608 22.39240 22.46132 22.48268 22.54408 22.55335 22.59762 22.60863 22.61353 22.62973 22.64056 22.66718 22.69212 31.49026 31.53296 41.49450 41.50883 41.53944 41.55040 41.56803</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.269735 -0.314306 -0.240241 -0.439424 -0.267237 -0.409385 -0.365194 0.231875 -0.497498 -0.604064 -0.420804 -0.423107 0.200885 0.280583 -0.179619 -0.355179 -0.777053 0.249998 -0.262531 -0.663468 0.277012 0.222946 0.274729 0.232988 0.225548 0.215518 0.217981 0.217936 0.309313 0.375803 0.269681 0.232275 0.197667 0.258657 0.255030 0.214164 0.366296 0.228340 0.237908 0.254417 0.221538 0.219757</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.269735 -0.314306 -0.240241 -0.073127 -0.267237 -0.100072 0.010608 0.231875 0.002461 -0.096347 0.020261 0.012810 0.200885 0.280583 0.090062 0.074763 -0.049202 0.249998 0.203716 0.032244</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">7.95243996e-01 2.02085842e+00 -8.26839681e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.87123177e+02 -3.66521719e+00 1.67148919e+02 -1.18629595e+01 1.71153216e+00 1.49643437e+02</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">-8.0325 -0.0006 -0.0001 0.0006 3.5153 9.5450 15.0577 25.1385 32.4722</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">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|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="120">14.6553 24.6184 32.2491 57.7726 58.1802 59.6408 66.1958 72.7508 84.7082 101.5478 105.5318 130.6091 147.0170 182.2309 189.6761 214.8324 224.9749 255.9564 272.2590 290.5580 320.1149 334.6091 348.1250 352.5893 368.5470 411.6350 448.6855 489.8084 555.1760 557.9416 601.7484 603.3953 609.7341 642.9398 660.5156 704.0208 713.9370 736.4876 770.4194 799.8172 815.6939 818.4275 827.3488 846.6392 881.8933 885.5673 899.5186 913.8435 943.9635 964.6981 973.8430 989.9582 1006.0159 1022.0650 1039.0445 1041.0787 1044.5388 1059.1088 1080.2408 1095.9693 1106.3044 1140.1433 1156.6390 1161.4567 1191.0486 1198.1684 1202.6253 1226.3175 1232.5067 1259.7667 1277.2969 1277.9676 1287.3679 1291.8703 1303.3952 1311.3884 1314.3581 1328.9492 1351.1425 1357.5240 1387.7085 1389.3166 1391.5226 1448.0828 1455.6396 1457.1775 1459.3619 1463.6546 1467.1367 1471.7184 1474.9831 1482.6284 1486.9490 1496.4119 1524.8206 1586.3785 1602.9314 1613.6743 2965.7038 2991.7983 2996.4530 2996.8264 3010.5810 3011.6776 3012.7615 3021.6925 3035.0498 3049.4102 3073.8619 3087.0509 3091.9302 3092.1592 3094.4442 3095.7856 3101.1219 3101.1885 3122.3310 3247.3965 3487.0659 3530.5961</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.5231 4.4839 4.0930 4.5088 2.3730 1.8701 2.4915 6.0690 2.0366 2.4064 4.9183 4.1982 4.1848 2.3372 2.7548 1.7289 3.1486 3.6761 3.4591 4.5741 3.4320 3.3521 4.0479 5.7589 3.7054 3.7295 3.2883 3.6297 1.4042 1.4412 2.1493 3.1263 2.1381 3.0372 5.8844 2.8821 5.9396 3.7005 2.1897 1.8140 1.6365 2.0538 2.5179 1.1928 3.2124 3.0130 2.5778 3.0511 2.5459 2.2387 2.3205 1.5715 2.7489 4.3862 1.8055 1.6658 1.7526 3.4434 2.4396 2.1664 2.5713 2.9199 1.8258 2.5572 1.4470 1.4046 1.3991 1.1706 1.6882 2.2277 1.1267 1.6421 1.4759 1.4348 1.4223 1.4767 1.5216 1.5734 1.2822 1.3117 1.2293 1.2025 1.2308 1.0511 1.0861 1.2835 1.1029 1.0510 1.0861 1.2285 1.0968 1.0678 1.2162 1.1950 1.7833 6.1614 7.8178 4.2418 1.0686 1.0357 1.0365 1.0610 1.0623 1.0814 1.0663 1.0679 1.0598 1.1011 1.1020 1.0979 1.0982 1.0961 1.1021 1.0980 1.1009 1.1007 1.1071 1.0860 1.0650 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0006 0.0016 0.0025 0.0089 0.0047 0.0039 0.0064 0.0189 0.0086 0.0146 0.0323 0.0422 0.0533 0.0457 0.0584 0.0470 0.0939 0.1419 0.1511 0.2275 0.2072 0.2211 0.2890 0.4218 0.2965 0.3723 0.3900 0.5131 0.2550 0.2643 0.4585 0.6706 0.4683 0.7397 1.5126 0.8416 1.7837 1.1826 0.7657 0.6837 0.6415 0.8105 1.0155 0.5037 1.4720 1.3922 1.2289 1.5013 1.3366 1.2275 1.2966 0.9074 1.6391 2.6996 1.1485 1.0638 1.1266 2.2757 1.6773 1.5332 1.8542 2.2363 1.4391 2.0325 1.2095 1.1880 1.1922 1.0372 1.5109 2.0830 1.0830 1.5801 1.4411 1.4108 1.4236 1.4963 1.5487 1.6372 1.3791 1.4242 1.3948 1.3675 1.4042 1.2986 1.3559 1.6057 1.3840 1.3266 1.3774 1.5677 1.4059 1.3829 1.5843 1.5765 2.4429 9.1357 11.8348 6.5077 5.5376 5.4621 5.4832 5.6145 5.6726 5.7789 5.7022 5.7450 5.7518 6.0327 6.1350 6.1643 6.1856 6.1746 6.2180 6.2001 6.2380 6.2369 6.3593 6.7473 7.6300 7.9134</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1976 0.0712 0.5290 5.7536 4.5191 0.4224 0.7482 2.1999 2.9883 0.7487 5.5231 3.6133 6.2462 8.6905 5.4087 5.6904 8.0757 1.7492 17.2419 4.9628 0.2991 4.6816 23.4524 5.4731 1.0139 0.8592 9.4447 21.7946 163.5024 80.1038 8.4338 37.1055 67.7535 0.4074 7.8862 6.7170 9.8134 5.5796 6.1438 2.4170 5.4662 4.7520 2.5698 125.4166 11.7016 6.6468 3.6541 2.6941 7.4739 0.3181 89.8671 1.1350 39.0622 2.4157 0.7943 12.1136 4.0050 73.1352 5.7084 26.3002 37.4749 9.9769 19.5116 186.6704 5.8363 6.0779 60.6498 4.5233 13.8666 32.5211 2.6485 24.9749 28.2477 4.6182 0.3459 27.6653 41.4060 4.1760 20.1424 9.6881 47.4310 50.9443 11.0253 20.8927 15.6901 106.4095 38.3673 14.9670 11.3080 56.4384 17.2349 42.5946 22.8120 12.7446 243.5406 60.1447 318.5228 123.9770 66.2838 15.8455 6.7912 23.6952 60.4789 37.8514 30.6186 22.7232 29.2380 4.9112 30.5997 44.6945 12.7781 28.5879 4.1120 7.7792 16.4806 22.5157 24.6208 286.7413 38.9701 17.4264</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">-0.03 0.07 -0.02 0.05 -0.08 0.10 -0.09 -0.09 -0.10 0.04 0.07 0.05 0.06 0.10 0.07 0.01 0.01 0.07 -0.01 0.02 0.01 0.00 0.02 0.00 0.02 -0.04 -0.05 -0.03 0.07 -0.03 0.02 -0.04 -0.06 -0.01 0.00 -0.06 -0.02 0.04 0.00 0.04 -0.04 0.12 0.00 0.01 0.02 0.01 0.04 0.06 0.08 -0.05 0.21 0.00 0.01 0.00 -0.09 -0.10 -0.14 -0.06 -0.02 -0.25 0.04 -0.09 -0.03 0.02 -0.03 -0.11 -0.06 0.09 -0.09 -0.04 0.12 0.01 0.02 -0.05 -0.04 0.03 -0.04 -0.09 -0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.01 0.04 0.10 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 0.05 -0.01 0.04 0.09 0.15 -0.11 0.19 0.09 -0.03 0.30 0.03 -0.01 0.20 0.07 0.11 0.05 -0.14 -0.18 -0.16 -0.07 -0.08 -0.07 -0.02 0.06 -0.23 -0.08 -0.04 -0.33 -0.08 -0.04 -0.29 0.04 0.00 0.00 0.01 0.09 -0.06 -0.14 0.01 0.00 0.09 -0.05 -0.07 0.02 -0.02 0.07 0.08 0.00 -0.01 -0.01 0.09 -0.05 0.03 -0.01 0.02 -0.04 -0.02 0.05 0.06 -0.07 0.05 -0.01 -0.10 0.08 0.04 -0.09 0.10 0.02 0.03 -0.01 0.07 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