<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252611</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="-2.87161"
                        y3="0.18351"
                        z3="2.93511"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.92109"
                        y3="0.40436"
                        z3="-2.18348"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.68583"
                        y3="-2.40607"
                        z3="0.72615"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61274"
                        y3="-2.56406"
                        z3="1.30069"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.89299"
                        y3="2.37143"
                        z3="-3.15453"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.26383"
                        y3="0.92968"
                        z3="-2.30345"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.83423"
                        y3="-0.93613"
                        z3="0.37824"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.43259"
                        y3="-0.39604"
                        z3="0.23288"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.53127"
                        y3="-2.02682"
                        z3="0.67113"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.15158"
                        y3="1.41254"
                        z3="-2.44434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75619"
                        y3="-0.25379"
                        z3="0.63182"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4465"
                        y3="-0.91545"
                        z3="0.87557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.49087"
                        y3="0.31773"
                        z3="1.70612"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.87821"
                        y3="-0.35883"
                        z3="-0.30539"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.28247"
                        y3="-0.18964"
                        z3="-0.65397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.53424"
                        y3="0.43232"
                        z3="-0.85907"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.20766"
                        y3="-0.89012"
                        z3="-0.17093"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.72483"
                        y3="0.93498"
                        z3="1.49134"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.25629"
                        y3="0.99338"
                        z3="0.19697"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6838"
                        y3="0.77468"
                        z3="-1.16874"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.45696"
                        y3="-2.07878"
                        z3="1.81064"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.2737"
                        y3="-0.29458"
                        z3="-0.88301"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.0443"
                        y3="0.79618"
                        z3="-1.70655"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.7288"
                        y3="1.33568"
                        z3="-1.84803"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.46818"
                        y3="0.86297"
                        z3="4.06632"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.17501"
                        y3="1.03893"
                        z3="-2.52973"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.74417"
                        y3="-0.60192"
                        z3="-1.50954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.28475"
                        y3="1.37316"
                        z3="2.31382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.2176"
                        y3="1.47363"
                        z3="0.03558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.66944"
                        y3="1.18117"
                        z3="-1.26748"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.00636"
                        y3="-1.75812"
                        z3="1.01164"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.16056"
                        y3="-2.85549"
                        z3="1.47051"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.48246"
                        y3="-2.56389"
                        z3="1.95245"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.80841"
                        y3="-1.75875"
                        z3="2.81231"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.29301"
                        y3="-0.70932"
                        z3="-0.77494"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.5868"
                        y3="2.2014"
                        z3="-2.50899"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.45053"
                        y3="0.43761"
                        z3="4.28972"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.51788"
                        y3="1.94039"
                        z3="3.88316"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.74917"
                        y3="0.63591"
                        z3="4.86509"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.00793"
                        y3="0.53677"
                        z3="-2.02995"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.21303"
                        y3="0.87452"
                        z3="-3.61547"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.13958"
                        y3="2.10729"
                        z3="-2.29877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
               </bondArray>
               <formula concise="C16H16N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.19439999999975</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/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/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-4193.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=000252611.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000252611</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 16 14 14 14 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 2 2 2 2 0 0 0 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</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="43">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 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 5 6 7 7 7 8 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 25 16 26 9 9 10 10 8 14 31 12 17 23 12 13 15 21 18 17 20 16 27 19 22 19 28 29 24 30 32 33 34 23 35 24 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3827 1.4482 1.38 1.4474 1.2165 1.2364 1.2209 1.2207 1.3848 1.375 1.0519 1.308 1.4512 1.4664 1.4874 1.4214 1.3908 1.4926 1.3963 1.438 1.4381 1.4127 1.0917 1.3969 1.4136 1.4004 1.0872 1.0867 1.3668 1.0972 1.1018 1.0978 1.1087 1.3858 1.1058 1.4289 1.0984 1.0936 1.094 1.0984 1.0935 1.0988 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">13 16 8 8 14 7 3 3 4 5 5 6 12 12 13 8 8 11 1 1 11 7 7 17 11 11 16 2 2 15 9 9 14 13 13 19 16 16 18 14 14 24 12 12 12 32 32 33 17 17 23 10 10 22 20 20 23 1 1 1 37 37 38 2 2 2 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">25 26 14 31 31 12 4 17 17 6 23 23 13 15 15 11 21 21 11 18 18 17 20 20 16 27 27 15 19 19 14 22 22 19 28 28 18 29 29 24 30 30 32 33 34 33 34 34 23 35 35 22 24 24 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.6615 117.6169 118.5972 121.1761 120.2148 120.1767 123.133 118.8219 118.0451 124.8035 117.5711 117.6254 120.6695 120.3447 118.9855 115.1733 128.5181 116.3083 113.6561 125.1275 121.2136 120.0235 121.7894 118.1868 119.3279 121.3687 119.301 112.2587 126.0682 121.6729 123.3555 117.0101 119.6344 119.7329 121.1258 119.1413 119.0658 121.5 119.4342 121.2338 118.1002 120.6659 111.1313 114.7797 110.0739 107.1724 106.2569 106.9921 120.4055 119.2046 120.3898 120.3195 119.1223 120.5582 119.9811 121.5816 118.4373 110.3118 110.4877 101.6182 112.1148 111.0424 110.7977 110.44 101.582 110.4706 110.8887 112.1342 110.853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">25 25 13 13 13 26 26 16 16 16 14 31 8 8 31 31 7 7 3 3 4 4 5 5 6 6 13 13 15 15 12 12 15 15 12 12 13 13 8 8 8 11 11 11 1 1 11 11 7 7 20 20 7 7 17 17 11 11 27 27 2 2 15 15 9 9 14 14 13 13 28 28 14 14 30 30 17 17 35 35 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">13 13 25 25 25 16 16 26 26 26 8 8 14 14 14 14 12 12 17 17 17 17 23 23 23 23 12 12 12 12 13 13 13 13 15 15 15 15 21 21 21 21 21 21 18 18 18 18 17 17 17 17 20 20 20 20 16 16 16 16 19 19 19 19 22 22 22 22 19 19 19 19 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">11 18 37 38 39 15 19 40 41 42 12 12 17 20 17 20 11 21 14 22 14 22 22 24 22 24 8 21 8 21 1 18 1 18 16 27 16 27 32 33 34 32 33 34 19 28 19 28 9 22 9 22 24 30 24 30 2 19 2 19 18 29 18 29 23 35 23 35 16 29 16 29 23 36 23 36 10 24 10 24 20 36 20 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">173.2439 -7.3652 65.5238 -59.0058 -176.638 -178.5875 1.5338 -62.9421 179.3605 61.6911 -179.5612 -0.8134 179.6502 -0.5605 0.89 -179.3207 -179.6364 0.1841 -179.8243 0.1466 0.1641 -179.865 -179.949 0.0121 0.0435 -179.9954 -120.5242 59.6325 59.6924 -120.1509 -0.222 -179.6395 179.5644 0.1469 179.3845 -1.1771 -0.4025 179.0359 -123.1186 -1.3122 119.4442 56.7001 178.5065 -60.7371 -179.2044 0.7583 0.1432 -179.894 -0.3615 179.6683 179.8417 -0.1285 -179.6806 0.4232 0.1125 -179.7838 -179.4994 0.3855 1.0505 -179.0647 179.7731 -0.3097 -0.095 179.8222 -179.9163 0.0714 0.0558 -179.9565 -0.1677 179.9134 179.8688 -0.0501 -0.0216 179.9928 179.872 -0.1136 179.9982 0.0377 0.0107 -179.9499 179.9833 -0.0306 -0.0557 179.9304</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</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= 17766 NPrTT= 92400 LenC2= 13741 LenP2D= 42374.</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= 292 RedAO= T EigKep= 3.09D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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 27 out of a maximum of 206</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">0.00150 0.00528 0.00590 0.00814 0.01061 0.01122 0.01475 0.01527 0.01559 0.01625 0.01683 0.01715 0.01761 0.01876 0.01918 0.01936 0.01958 0.01988 0.02019 0.02032 0.02042 0.02083 0.02087 0.02103 0.02111 0.02127 0.02131 0.02182 0.02242 0.04041 0.04842 0.06916 0.07604 0.09272 0.09799 0.09913 0.09925 0.10596 0.10603 0.14979 0.15506 0.15775 0.15929 0.15998 0.16000 0.16001 0.16002 0.16004 0.16006 0.16012 0.16028 0.16082 0.16254 0.16495 0.16855 0.20110 0.22182 0.22238 0.22639 0.23320 0.23495 0.24125 0.24602 0.24794 0.24978 0.24983 0.25003 0.25010 0.25142 0.25264 0.25466 0.25743 0.26836 0.27983 0.31135 0.32678 0.32961 0.33326 0.33347 0.33778 0.33821 0.33860 0.33870 0.34069 0.34244 0.34363 0.34401 0.34410 0.34549 0.35142 0.35329 0.35521 0.36321 0.36691 0.37391 0.38514 0.38596 0.38910 0.39110 0.40224 0.40955 0.41269 0.42979 0.43481 0.45041 0.45625 0.46610 0.47191 0.48735 0.49118 0.49635 0.50246 0.50803 0.56671 0.63570 0.71945 0.84892 0.90326 0.94925 0.96623</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.45080665D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075968 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 R43 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.65902 2.76940 2.65401 2.76696 2.43327 2.49103 2.44745 2.44360 2.62597 2.59932 1.96630 2.51527 2.75977 2.78266 2.80826 2.71156 2.67465 2.86914 2.66796 2.73409 2.71202 2.66854 2.06510 2.67334 2.66861 2.67062 2.06607 2.06689 2.62845 2.06249 2.09567 2.09312 2.07105 2.64368 2.06520 2.69322 2.06553 2.09249 2.09183 2.07820 2.09358 2.07802 2.09346 2.05685 2.04801 2.09218 2.17923 2.01168 2.03057 2.12835 2.08703 2.06781 2.16536 2.05289 2.06494 2.14678 2.07395 2.06245 2.00663 2.14640 2.12789 2.03606 2.15201 2.09447 2.12261 2.10775 2.05282 2.12402 2.08028 2.07877 2.01319 2.18105 2.08890 2.13320 2.03719 2.11280 2.11109 2.10145 2.07059 2.08517 2.11898 2.07903 2.11587 2.04574 2.12156 1.92534 1.94731 1.94278 1.87739 1.89602 1.87259 2.07853 2.09363 2.11103 2.07960 2.08445 2.11914 2.08720 2.12014 2.07584 1.94494 1.93959 1.83291 1.91552 1.91459 1.91465 1.94381 1.83482 1.94384 1.91331 1.91315 1.91337 3.09357 -0.00932 1.08263 -1.05977 -3.12881 3.13761 0.00591 -1.07057 -3.14133 1.07100 -3.13288 -0.00712 -3.14130 -0.00104 0.01465 -3.12827 -3.08249 -0.01184 3.13634 -0.00419 -0.00551 3.13714 -3.14086 -0.00093 0.00086 3.14079 -2.56421 0.64749 0.57519 -2.49629 0.05888 -3.12006 -3.08054 0.02371 3.12450 -0.00061 -0.01918 3.13890 -0.95644 1.12924 -3.06260 2.10937 -2.08813 0.00321 3.09066 -0.03942 -0.01099 -3.14108 -0.00374 3.13675 3.13915 -0.00355 -3.13731 0.00797 0.00300 -3.13490 -3.13071 0.00155 -0.00559 3.12667 -3.14010 0.00109 0.01178 -3.13022 -3.14127 0.00025 0.00136 -3.14030 -0.00702 3.13497 3.12327 -0.01793 -0.00030 -3.14102 3.13744 -0.00328 3.14138 0.00149 -0.00014 -3.14003 3.14126 -0.00119 -0.00204 3.13870</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00003 0.00009 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00027 -0.00025 0.00025 0.00024 0.00024 0.00001 0.00004 0.00001 0.00001 0.00002 0.00014 0.00046 0.00012 0.00016 -0.00017 -0.00013 0.00021 0.00001 0.00008 0.00005 0.00010 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00007 0.00026 0.00011 0.00030 0.00011 0.00009 0.00007 0.00005 -0.00008 -0.00007 -0.00004 -0.00004 -0.00037 -0.00038 -0.00049 -0.00058 -0.00060 -0.00070 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.65903 2.76938 2.65401 2.76695 2.43324 2.49107 2.44744 2.44358 2.62596 2.59932 1.96632 2.51525 2.75977 2.78268 2.80829 2.71159 2.67467 2.86917 2.66796 2.73410 2.71202 2.66855 2.06509 2.67332 2.66863 2.67063 2.06607 2.06690 2.62845 2.06249 2.09566 2.09313 2.07104 2.64368 2.06520 2.69323 2.06553 2.09251 2.09184 2.07821 2.09359 2.07803 2.09347 2.05681 2.04800 2.09217 2.17926 2.01167 2.03046 2.12833 2.08708 2.06777 2.16537 2.05288 2.06493 2.14686 2.07389 2.06244 2.00667 2.14635 2.12789 2.03612 2.15193 2.09449 2.12261 2.10773 2.05285 2.12401 2.08027 2.07879 2.01320 2.18102 2.08892 2.13321 2.03721 2.11277 2.11107 2.10143 2.07062 2.08517 2.11896 2.07906 2.11586 2.04574 2.12157 1.92532 1.94729 1.94269 1.87738 1.89610 1.87269 2.07855 2.09364 2.11100 2.07960 2.08445 2.11913 2.08721 2.12014 2.07584 1.94496 1.93958 1.83292 1.91552 1.91456 1.91467 1.94382 1.83482 1.94384 1.91331 1.91315 1.91337 3.09259 -0.01051 1.08382 -1.05857 -3.12764 3.13770 0.00600 -1.07064 -3.14140 1.07093 -3.13266 -0.00634 -3.14110 -0.00086 0.01435 -3.12860 -3.08220 -0.01184 3.13634 -0.00421 -0.00549 3.13714 -3.14085 -0.00092 0.00091 3.14084 -2.56443 0.64756 0.57511 -2.49609 0.05889 -3.11985 -3.08066 0.02378 3.12439 -0.00072 -0.01916 3.13892 -0.95778 1.12785 -3.06396 2.10772 -2.08983 0.00154 3.09076 -0.03941 -0.01111 -3.14128 -0.00378 3.13672 3.13912 -0.00356 -3.13728 0.00794 0.00301 -3.13495 -3.13078 0.00148 -0.00566 3.12659 -3.14007 0.00120 0.01182 -3.13010 -3.14124 0.00024 0.00138 -3.14032 -0.00696 3.13495 3.12341 -0.01787 -0.00032 -3.14103 3.13749 -0.00323 3.14136 0.00146 -0.00012 -3.14002 3.14128 -0.00117 -0.00202 3.13872</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000058 0.000008 0.003587 0.000760</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.097194e-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="43">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 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 5 6 7 7 7 8 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 25 16 26 9 9 10 10 8 14 31 12 17 23 12 13 15 21 18 17 20 16 27 19 22 19 28 29 24 30 32 33 34 23 35 24 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4071 1.4655 1.4044 1.4642 1.2876 1.3182 1.2951 1.2931 1.3896 1.3755 1.0405 1.331 1.4604 1.4725 1.4861 1.4349 1.4154 1.5183 1.4118 1.4468 1.4351 1.4121 1.0928 1.4147 1.4122 1.4132 1.0933 1.0938 1.3909 1.0914 1.109 1.1076 1.096 1.399 1.0929 1.4252 1.093 1.1073 1.1069 1.0997 1.1079 1.0996 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">13 16 8 8 14 7 3 3 4 5 5 6 12 12 13 8 8 11 1 1 11 7 7 17 11 11 16 2 2 15 9 9 14 13 13 19 16 16 18 14 14 24 12 12 12 32 32 33 17 17 23 10 10 22 20 20 23 1 1 1 37 37 38 2 2 2 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">25 26 14 31 31 12 4 17 17 6 23 23 13 15 15 11 21 21 11 18 18 17 20 20 16 27 27 15 19 19 14 22 22 19 28 28 18 29 29 24 30 30 32 33 34 33 34 34 23 35 35 22 24 24 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.8486 117.3426 119.8732 124.8604 115.2607 116.3429 121.9455 119.5777 118.4768 124.066 117.6219 118.3122 123.0014 118.8285 118.1699 114.9716 122.9798 121.9193 116.6576 123.301 120.0044 121.6166 120.7654 117.618 121.6974 119.1914 119.1045 115.3473 124.9649 119.6854 122.2232 116.7224 121.0544 120.9565 120.4042 118.6361 119.4716 121.4088 119.1196 121.2307 117.2125 121.5564 110.314 111.5729 111.3133 107.5666 108.6339 107.2918 119.091 119.956 120.953 119.1521 119.4302 121.4177 119.5878 121.475 118.9371 111.4371 111.1306 105.0181 109.7513 109.6979 109.7013 111.3723 105.1277 111.3739 109.6247 109.6153 109.6282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">25 25 13 13 13 26 26 16 16 16 14 31 8 8 31 31 7 7 3 3 4 4 5 5 6 6 13 13 15 15 12 12 15 15 12 12 13 13 8 8 8 11 11 11 1 1 11 11 7 7 20 20 7 7 17 17 11 11 27 27 2 2 15 15 9 9 14 14 13 13 28 28 14 14 30 30 17 17 35 35 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">13 13 25 25 25 16 16 26 26 26 8 8 14 14 14 14 12 12 17 17 17 17 23 23 23 23 12 12 12 12 13 13 13 13 15 15 15 15 21 21 21 21 21 21 18 18 18 18 17 17 17 17 20 20 20 20 16 16 16 16 19 19 19 19 22 22 22 22 19 19 19 19 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">11 18 37 38 39 15 19 40 41 42 12 12 17 20 17 20 11 21 14 22 14 22 22 24 22 24 8 21 8 21 1 18 1 18 16 27 16 27 32 33 34 32 33 34 19 28 19 28 9 22 9 22 24 30 24 30 2 19 2 19 18 29 18 29 23 35 23 35 16 29 16 29 23 36 23 36 10 24 10 24 20 36 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">177.2485 -0.5341 62.0299 -60.7202 -179.2677 179.7719 0.3385 -61.339 -179.9852 61.3636 -179.5007 -0.4077 -179.9834 -0.0596 0.8396 -179.2367 -176.6135 -0.6783 179.6992 -0.2403 -0.3157 179.7449 -179.9582 -0.0534 0.049 179.9538 -146.9186 37.0986 32.9561 -143.0267 3.3738 -178.7663 -176.5017 1.3582 179.0204 -0.0351 -1.0988 179.8458 -54.8001 64.7009 -175.4742 120.8582 -119.6408 0.1841 177.0818 -2.2588 -0.6298 -179.9705 -0.2142 179.7227 179.8598 -0.2034 -179.7546 0.4568 0.1721 -179.6165 -179.3767 0.0888 -0.3204 179.1451 -179.9144 0.0623 0.6751 -179.3483 -179.9816 0.0142 0.0782 -179.926 -0.4021 179.6207 178.95 -1.0272 -0.0174 -179.9673 179.762 -0.1879 179.988 0.0851 -0.0078 -179.9107 179.9807 -0.0681 -0.1167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.871605"
                                 y3="0.183511"
                                 z3="2.935112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.921094"
                                 y3="0.404361"
                                 z3="-2.18348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.685825"
                                 y3="-2.406071"
                                 z3="0.726152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.612744"
                                 y3="-2.564064"
                                 z3="1.30069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.892992"
                                 y3="2.37143"
                                 z3="-3.154533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.263829"
                                 y3="0.929679"
                                 z3="-2.303454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.834234"
                                 y3="-0.936132"
                                 z3="0.378239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.432588"
                                 y3="-0.396039"
                                 z3="0.232879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.531266"
                                 y3="-2.026822"
                                 z3="0.671128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.151575"
                                 y3="1.412535"
                                 z3="-2.44434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.756188"
                                 y3="-0.253792"
                                 z3="0.631815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4465"
                                 y3="-0.915454"
                                 z3="0.875574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.490869"
                                 y3="0.317732"
                                 z3="1.706116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.878214"
                                 y3="-0.358832"
                                 z3="-0.305389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.282465"
                                 y3="-0.189635"
                                 z3="-0.65397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.534236"
                                 y3="0.432319"
                                 z3="-0.859066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.207661"
                                 y3="-0.890122"
                                 z3="-0.17093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.724827"
                                 y3="0.934982"
                                 z3="1.491336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.256285"
                                 y3="0.99338"
                                 z3="0.196969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.683803"
                                 y3="0.774679"
                                 z3="-1.16874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.456957"
                                 y3="-2.078785"
                                 z3="1.810642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.273696"
                                 y3="-0.294576"
                                 z3="-0.883011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.044302"
                                 y3="0.796176"
                                 z3="-1.706547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.728801"
                                 y3="1.33568"
                                 z3="-1.848026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.468175"
                                 y3="0.862972"
                                 z3="4.066323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.175005"
                                 y3="1.038931"
                                 z3="-2.529726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.744172"
                                 y3="-0.601919"
                                 z3="-1.50954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.284748"
                                 y3="1.373159"
                                 z3="2.313817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.217597"
                                 y3="1.473632"
                                 z3="0.035575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.669441"
                                 y3="1.181165"
                                 z3="-1.267479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.00636"
                                 y3="-1.758115"
                                 z3="1.011644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.16056"
                                 y3="-2.855486"
                                 z3="1.470512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.482455"
                                 y3="-2.56389"
                                 z3="1.952449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.808405"
                                 y3="-1.758754"
                                 z3="2.812312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.293007"
                                 y3="-0.709323"
                                 z3="-0.774935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.586798"
                                 y3="2.201395"
                                 z3="-2.508991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.45053"
                                 y3="0.43761"
                                 z3="4.289716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.517879"
                                 y3="1.940386"
                                 z3="3.88316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.749168"
                                 y3="0.63591"
                                 z3="4.865087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.007926"
                                 y3="0.536772"
                                 z3="-2.029948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.213034"
                                 y3="0.874523"
                                 z3="-3.615472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.139582"
                                 y3="2.107294"
                                 z3="-2.298772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H16N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.19439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.518076 0.000000 8.288558 10.423885 0.000000 6.348117 8.815311 2.157017 0.000000 10.107410 10.056271 6.158502 7.029057 0.000000 10.557248 11.197895 4.774499 6.206973 2.163834 0.000000 4.639444 6.440740 4.137211 2.581507 6.316167 6.336658 0.000000 3.686020 5.160050 5.521023 3.887750 6.891680 7.282343 1.384799 0.000000 7.141985 9.246720 1.216497 1.236390 5.986201 5.005591 2.923931 4.308556 0.000000 9.737578 10.126358 4.985047 6.023641 1.220950 1.220700 5.667682 6.451459 4.915355 0.000000 2.347282 3.611907 7.747565 5.883042 8.929624 9.559138 3.663471 2.361885 6.532783 8.647086 0.000000 2.735022 4.813785 6.312660 4.401829 8.199666 8.541657 2.334420 1.308001 5.104419 7.744414 1.487447 0.000000 1.382727 4.145118 8.673970 6.761894 9.906196 10.564339 4.694885 3.468858 7.475193 9.649700 1.421449 2.527843 0.000000 5.775445 7.095088 3.624630 2.825256 4.965968 4.988601 1.374961 2.372957 2.543296 4.292755 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5.310814 7.488495 4.285909 9.122886 9.453216 8.692739 1.098432 8.159782 6.493698 3.671741 6.004662 7.042198 5.889344 4.905043 4.884687 3.291403 9.914438 9.235816 1.806933 1.804648 0.000000 6.471921 2.096657 12.369326 10.642632 12.093904 13.280386 8.334764 7.016095 11.177763 12.198039 5.078115 6.440534 5.135742 9.096136 4.037331 2.738799 10.480944 4.215513 2.869825 8.737530 7.239097 11.370207 11.060001 9.771141 7.056966 1.093480 4.443764 4.747334 2.401814 7.742000 8.873926 6.874416 8.249567 7.466722 12.427420 9.749830 6.818230 7.008238 8.104835 0.000000 7.385986 1.985135 12.181836 10.671780 11.215927 12.545778 8.300132 7.059581 11.033772 11.437454 5.591272 6.789209 6.003291 8.828709 4.300135 3.257558 10.184711 5.319577 3.932455 8.267799 7.796474 10.899754 10.433747 9.126497 8.157473 1.098781 4.318314 6.022194 3.699878 7.278431 8.969985 7.496849 8.698504 8.225042 11.956847 8.967828 8.111061 8.039242 9.163798 1.805496 0.000000 6.463293 2.097138 12.112393 10.553716 11.068866 12.459190 8.066160 6.726493 10.928702 11.313448 5.060674 6.421721 5.124192 8.622088 4.018006 2.730463 10.044061 4.211979 2.872236 8.016121 7.505832 10.780061 10.285001 8.913292 7.014213 1.093615 4.414921 4.748228 2.420081 6.948674 8.772954 7.393869 8.479147 7.734895 11.872637 8.729419 7.003493 6.716954 8.061064 1.814615 1.805220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3099718 0.0856810 0.0733863</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.13139 -0.11864 -0.07081 -0.05191 -0.04240 -0.02862 -0.01683 0.03200 0.04372 0.05355 0.06225 0.07553 0.08282 0.08517 0.08979 0.09426 0.10074 0.10614 0.12094 0.12785 0.13106 0.13399 0.14101 0.14784 0.15291 0.15508 0.15848 0.16386 0.16743 0.16992 0.17160 0.17348 0.17825 0.18523 0.19247 0.19768 0.20409 0.20926 0.21456 0.21830 0.22727 0.23693 0.23997 0.24352 0.25197 0.25521 0.26522 0.26887 0.27187 0.28405 0.28433 0.28901 0.29440 0.29634 0.29999 0.30272 0.30711 0.31322 0.31807 0.32329 0.32544 0.32856 0.34214 0.34785 0.34871 0.36185 0.36591 0.36927 0.37500 0.37657 0.37863 0.38958 0.39308 0.39538 0.39609 0.39919 0.40980 0.41494 0.42319 0.43618 0.44131 0.44634 0.45624 0.46275 0.46531 0.46684 0.48499 0.49905 0.50190 0.50920 0.52061 0.53549 0.53744 0.54622 0.55346 0.55980 0.56284 0.57987 0.58653 0.60305 0.60785 0.61236 0.61874 0.62753 0.63486 0.63785 0.65422 0.66634 0.67054 0.68099 0.68502 0.69333 0.71371 0.72896 0.73194 0.74330 0.75107 0.76186 0.78108 0.79399 0.80303 0.81285 0.82706 0.83410 0.84078 0.85445 0.86655 0.87748 0.89143 0.92291 0.92934 0.94580 0.95534 0.95754 0.97120 0.98405 1.00231 1.01506 1.02609 1.03829 1.05019 1.05853 1.06124 1.07058 1.08070 1.08810 1.10101 1.10714 1.11178 1.12887 1.13770 1.17839 1.19319 1.23164 1.23441 1.25025 1.27718 1.28297 1.32153 1.33487 1.35961 1.37428 1.42903 1.43474 1.47401 1.51550 1.58196 1.63088 1.74487 1.79832 1.83219 1.83626 22.22283 22.28082 22.50300 22.51544 22.52210 22.53618 22.55310 22.56935 22.60200 22.62998 22.63368 22.67126 22.68990 22.72261 22.75016 22.79492 31.32323 31.35032 31.47248 31.53247 41.47338 41.47517 41.54141 41.57859 41.58565 41.60948</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="292">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|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|V|V|V|V|V|V|V|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>
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                     <matrix cols="292"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-484.2766 17.1485 119.7215 -60.9429 53.1660 99.2917 -116.4743 4.3108 19.1964 56.2485</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13782.7567 -1673.3852 -2890.8757 -277.8293 1876.6366 370.7845 538.7621 1062.1297 589.6377 -2705.0964 -2763.7647 -833.1705 428.6904 380.1549 -103.1386</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="-3.228761"
                                 y3="-0.041873"
                                 z3="3.178128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.593631"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
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                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
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                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C16H16N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.19439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.024533 10.357637 9.511054 0.000000 6.531247 1.464210 11.836051 10.190286 10.856480 12.260845 7.731735 6.412659 10.587209 11.063732 4.917734 6.208302 5.141044 8.312845 3.718919 2.450593 9.726653 4.303317 2.891141 7.739546 7.438710 10.488471 10.005894 8.664221 7.169364 0.000000 4.584088 2.564273 7.817644 6.203055 7.865716 8.796921 3.752095 2.528362 6.568047 7.726030 2.169385 2.687534 3.437777 4.385690 1.092802 2.165534 5.776378 3.902093 3.429428 4.109899 4.067343 6.678113 6.460634 5.285307 5.874777 4.024853 0.000000 2.747912 4.653880 11.014431 8.890008 12.246799 13.021195 6.996539 5.764375 9.757897 12.021319 3.460277 4.741651 2.179674 8.135256 3.902516 3.425592 9.432953 1.093315 2.161835 8.263264 5.236355 10.611827 10.659957 9.567592 2.535399 4.947868 4.995232 0.000000 4.644287 2.797980 11.686859 9.743105 11.816797 12.935746 7.472897 6.101058 10.400675 11.812219 3.950042 5.435272 3.439557 8.380696 3.445369 2.193240 9.792420 2.167469 1.093753 8.147946 6.384036 10.795452 10.571816 9.312429 4.908149 2.596207 4.345367 2.469517 0.000000 6.209022 5.332013 5.806039 4.944782 4.843416 5.788856 2.646307 2.418937 4.701578 4.670571 4.270166 3.699391 5.571068 2.164114 3.990170 5.107650 3.443810 6.413498 6.230859 1.091422 4.902179 3.932343 3.436951 2.171354 7.583667 6.700175 3.231696 7.430811 7.156447 0.000000 4.994042 7.034772 3.765494 1.766508 7.045761 6.758339 1.040523 2.160231 2.511422 6.206649 4.070816 2.597205 5.092108 2.048469 4.806394 6.209969 2.594426 6.427394 6.910537 3.353806 2.438712 3.999761 4.754538 4.509484 6.361827 8.465909 4.513260 7.267493 8.002513 3.675193 0.000000 3.900506 6.566361 5.491351 3.275586 8.982008 8.797755 2.713143 2.809803 4.375701 8.214917 3.353967 2.168894 4.080174 3.996215 4.310758 5.567419 4.671766 5.382191 6.018530 5.065604 1.108980 6.059723 6.760150 6.347652 5.190291 7.888274 4.342551 6.119721 7.074411 5.039876 2.179563 0.000000 3.115928 6.995866 5.642699 3.422063 9.114656 8.945316 2.847888 2.889224 4.529496 8.355996 3.359777 2.183738 3.743922 4.134027 4.619456 5.826000 4.823296 5.152622 6.048599 5.183715 1.107634 6.209640 6.900786 6.472686 4.300926 8.268805 4.864493 5.745122 7.107398 5.132852 2.327593 1.788338 0.000000 2.301997 6.213206 7.033913 4.764371 10.198517 10.217385 3.850701 3.396720 5.895796 9.536927 2.713017 2.171610 2.795923 5.225996 3.984996 4.977040 6.100844 4.077416 5.014465 6.095344 1.095951 7.488685 8.064486 7.462829 3.461309 7.361562 4.460941 4.619082 6.013661 5.814898 3.522627 1.790986 1.774712 0.000000 9.503135 10.128532 2.377414 3.952225 3.985451 2.449992 4.634938 5.856218 2.638907 2.700988 8.228023 6.946272 9.439763 3.477461 8.452111 9.782370 2.174810 10.643611 10.808296 3.934111 7.142552 1.092857 2.173516 3.456722 10.855602 11.558096 7.717826 11.575381 11.838557 5.025187 4.705666 6.730733 6.883514 8.227567 0.000000 8.694175 7.276717 6.076383 6.161233 2.426816 3.981816 4.612023 4.854908 5.379650 2.697360 6.798477 6.175552 8.086491 3.461767 6.393257 7.360524 3.921027 8.867182 8.558370 2.171856 7.233598 3.438673 2.175626 1.093032 10.044510 8.513441 5.526177 9.877394 9.392467 2.532802 5.483357 7.214684 7.329580 8.220853 4.341131 0.000000 2.135411 6.554872 10.577091 8.339916 12.973691 13.365590 7.051500 6.124558 9.414739 12.527710 4.143375 4.871027 2.792065 8.351321 5.157254 5.202826 9.437003 2.864747 4.220294 8.852289 4.664835 10.752373 11.090928 10.222152 1.107298 7.075604 6.167758 2.325055 4.709511 8.239659 6.988418 5.541905 4.950795 3.765046 11.587911 10.746144 0.000000 2.131351 6.478582 10.472902 8.359970 12.345779 12.867393 6.865217 5.890368 9.297597 11.983896 4.105027 4.847544 2.777985 8.034449 5.092924 5.136473 9.164944 2.850005 4.176191 8.379836 4.963065 10.386660 10.604987 9.681027 1.106949 7.003502 6.098180 2.345284 4.672872 7.723387 6.945577 6.014575 5.014767 4.369914 11.256061 10.122123 1.811045 0.000000 2.047529 7.512299 9.719204 7.549957 12.515767 12.717093 6.582356 5.893638 8.634366 11.974672 4.465551 4.736500 3.334100 7.848146 5.733467 6.110368 8.782911 3.941196 5.350381 8.490022 4.292545 10.096559 10.549198 9.822104 1.099738 8.230381 6.629762 3.629230 6.005621 8.027043 6.390346 5.261751 4.160309 3.570497 10.851861 10.434188 1.804561 1.804312 0.000000 6.544960 2.133921 12.298306 10.543450 11.735256 13.034584 8.194585 6.879122 11.045100 11.871328 5.148089 6.491011 5.194089 8.898031 4.087217 2.775135 10.294482 4.228473 2.876067 8.461888 7.566367 11.142024 10.758870 9.460365 7.063690 1.107876 4.519191 4.742657 2.385235 7.457215 8.833967 7.988227 8.456558 7.344048 12.192944 9.389301 6.800273 6.972321 8.140193 0.000000 7.522211 2.047806 12.198577 10.690669 10.745347 12.266207 8.216827 6.961646 10.982763 11.051528 5.736623 6.917350 6.119908 8.655374 4.427687 3.327738 10.037504 5.369346 3.963483 7.955475 8.196087 10.684244 10.096213 8.746006 8.228760 1.099642 4.493789 6.044196 3.689830 6.932041 9.006132 8.557525 9.042797 8.202769 11.748235 8.488512 8.150609 8.072155 9.277892 1.804142 0.000000 6.528885 2.133891 12.240042 10.582193 11.120977 12.590242 8.075931 6.719003 10.978270 11.369332 5.154885 6.503893 5.195542 8.653656 4.089579 2.775304 10.092248 4.230632 2.880721 8.036924 7.764105 10.844411 10.325367 8.950072 7.028478 1.107810 4.524791 4.740003 2.396101 6.962040 8.828890 8.340491 8.495095 7.671260 11.928833 8.757023 6.999801 6.694964 8.098091 1.810707 1.804127 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3077372 0.0855326 0.0695235</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= 278 278 278 278 278 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="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= 17766 NPrTT= 92400 LenC2= 13621 LenP2D= 42009.</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= 292 RedAO= T EigKep= 3.27D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 276 276 276 276 276 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">-1287.23663958454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.37857087061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141931286069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.80111455112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.577456319489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.46013122959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.659016678470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.31490804946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.145223180134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.79012961784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.475221568384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.79134047756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001210859719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.81726498413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025924506568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82436183898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007096854848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82509817967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000736340698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514733065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049150972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82516460362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017272976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82516954032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004936700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82513514031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034400011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514245433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007314022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82513602150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006432834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514357147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007549967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514503079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001459325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514506813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514506980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514507026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514507042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.82514507041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1287.82514507</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283709090879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.420470315551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.643960284667e+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">IVT=      277930 IEndB=      277930 NGot=   402653184 MDV=   402477451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477451 LenY=   402391746</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">Fock matrices will be formed incrementally for  20 cycles.</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">-4.42497956e+00 4.44049566e-01 1.41164716e+00</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 8 7 7 7 7 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006652226 0.000551153 0.007377611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328955 -0.001708839 -0.009926744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094487014 -0.030045617 0.003629759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070117542 -0.041269631 0.048395488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023123935 0.077285312 -0.056731716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089079103 -0.039836486 0.012205768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012321626 -0.009440562 0.009924290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003505428 0.010943919 -0.011783831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018683685 0.054261976 -0.039539407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051086691 -0.031725286 0.036653442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098241 -0.000442480 -0.001491238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005727261 0.002267987 0.003500275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002571681 -0.007373665 -0.005029402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759219 -0.008229370 0.005854533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759070 0.002553144 0.000937094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009741732 -0.006386708 -0.005809610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751413 0.020138391 -0.016155224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000881041 0.002053032 0.007342793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006157330 0.002904106 -0.003838533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021875794 -0.007621187 0.010904761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575216 -0.010542737 0.012982708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013882148 -0.011645541 0.006368850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019791529 0.001993603 0.002732823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019590411 0.010733907 -0.012808923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011891393 -0.006571393 0.004040765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006589004 -0.005816193 -0.012317078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003786 -0.000207426 -0.000547406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831311 0.001869332 0.003589029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004239284 0.002007755 -0.001120850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002657292 -0.003523618 0.002181548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006930484 0.011556201 -0.011284787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001770719 -0.000732415 -0.002611896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004145985 -0.002403288 -0.000055811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457741 0.000705089 -0.004162464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007139496 0.002972451 -0.000785609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145975 -0.002595669 0.002074179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008255895 -0.000036423 0.004484251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806052 0.007954485 0.001135248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003960949 0.003864947 0.006578797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009111382 -0.000781985 0.002974153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007476172 0.003807888 -0.001375537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720109 0.008511842 0.001507901</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094487014</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020672476</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">-1287.86368803652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369662715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008590631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369646971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369661825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369666818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369667777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369667861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369667882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369667875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</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">-1287.86369668</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">1.282164021435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.367077961132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.618282394437e+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">IVT=      277930 IEndB=      277930 NGot=   402653184 MDV=   402477451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477451 LenY=   402391746</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">Fock matrices will be formed incrementally for  20 cycles.</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="292">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">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 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 V V V V V V V 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="292">-18.812723 -18.809671 -18.808512 -18.803012 -18.795951 -18.795595 -14.220385 -14.207865 -14.086998 -14.054204 -10.005508 -9.994879 -9.984193 -9.981202 -9.976756 -9.975943 -9.969358 -9.961607 -9.956382 -9.950987 -9.941143 -9.940652 -9.928846 -9.928319 -9.920318 -9.913653 -1.114981 -1.104573 -0.987977 -0.978987 -0.969828 -0.956084 -0.949203 -0.851766 -0.815937 -0.792219 -0.769721 -0.735820 -0.714477 -0.705436 -0.680846 -0.669311 -0.666724 -0.641936 -0.634142 -0.606709 -0.583815 -0.559297 -0.557474 -0.533616 -0.516739 -0.504412 -0.492733 -0.480361 -0.478657 -0.475749 -0.471349 -0.465811 -0.465433 -0.452547 -0.442547 -0.432848 -0.424869 -0.423304 -0.421000 -0.420659 -0.414116 -0.409799 -0.402715 -0.396640 -0.388308 -0.385512 -0.377275 -0.366149 -0.356449 -0.355437 -0.348094 -0.344597 -0.318566 -0.300274 -0.291930 -0.291195 -0.279386 -0.278905 -0.274163 -0.262932 -0.262559 -0.259311 -0.253756 -0.252303 -0.241202 -0.234850 -0.212104 -0.193126 -0.147921 -0.134849 -0.089704 -0.061849 -0.045097 -0.036103 -0.016500 0.021323 0.033015 0.036790 0.058232 0.069345 0.070831 0.076858 0.079631 0.085528 0.088104 0.099648 0.107847 0.113453 0.126995 0.129218 0.135251 0.137529 0.139492 0.145636 0.149822 0.152861 0.156862 0.157938 0.160282 0.162186 0.165578 0.170678 0.179325 0.186561 0.189091 0.197841 0.199861 0.213889 0.218997 0.223775 0.233400 0.234498 0.240179 0.245781 0.253911 0.258741 0.267472 0.271072 0.273735 0.277503 0.282786 0.287222 0.292167 0.296967 0.300679 0.302951 0.312851 0.315623 0.324801 0.331757 0.336804 0.341314 0.343653 0.347837 0.358456 0.360299 0.362213 0.368516 0.373133 0.376707 0.380007 0.385187 0.388048 0.391891 0.402240 0.409870 0.421858 0.427026 0.430188 0.435158 0.439687 0.453524 0.456708 0.469087 0.475988 0.484256 0.492389 0.501894 0.508030 0.529623 0.539871 0.541742 0.550396 0.553150 0.570160 0.572379 0.589623 0.597616 0.600185 0.605118 0.612616 0.617260 0.630615 0.637672 0.650025 0.661981 0.672890 0.677059 0.680928 0.688732 0.700974 0.714934 0.727101 0.740587 0.754063 0.761317 0.787261 0.798971 0.807298 0.813719 0.817514 0.828630 0.839622 0.851564 0.859702 0.888679 0.895715 0.906249 0.934720 0.944699 0.954697 0.965582 0.981123 0.995078 1.008672 1.015400 1.021994 1.035578 1.041637 1.050799 1.063938 1.069126 1.080366 1.089426 1.092712 1.107775 1.126329 1.130829 1.138947 1.169082 1.174809 1.209733 1.232098 1.241538 1.271924 1.292461 1.337263 1.343579 1.371480 1.387993 1.415323 1.438708 1.462100 1.516813 1.562982 1.603861 1.735176 1.745959 1.779802 1.814274 22.216688 22.278434 22.490795 22.503962 22.511686 22.529821 22.549931 22.557483 22.585947 22.617730 22.634635 22.670259 22.674728 22.703102 22.734508 22.773607 31.329327 31.357615 31.471738 31.525327 41.450391 41.453344 41.530570 41.545102 41.561589 41.569988</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">29.116343 29.116892 29.116701 29.116523 29.116876 29.116890 22.047078 22.046828 22.043787 22.045974 15.955369 15.954012 15.955763 15.954016 15.956314 15.955356 15.958252 15.958308 15.952895 15.954162 15.953945 15.953589 15.954580 15.953994 15.953039 15.954915 2.473494 2.488914 2.530441 2.536400 2.135418 2.663089 2.813407 1.728985 1.760140 1.670821 1.950980 1.767574 1.753058 1.696845 1.539770 2.049442 1.637644 1.912655 1.709278 1.598773 1.568042 1.543128 1.990229 1.865616 1.843948 1.678736 2.151240 1.778214 1.636358 1.814491 2.116588 1.375772 1.706306 1.629126 2.368471 1.192673 1.350957 1.214771 1.228229 2.024926 1.425180 1.275691 1.443462 1.584491 1.182425 1.262115 1.423390 1.234044 1.460737 1.223736 1.341422 1.469341 1.513289 2.171578 1.976878 1.571389 2.246847 1.915375 1.869506 2.070894 2.187916 2.314616 2.358907 1.399028 2.316407 2.583925 1.703705 1.898364 2.452182 2.376011 1.720621 1.755990 1.745622 1.919141 1.847157 1.921613 1.944578 2.949235 1.973314 1.259804 3.065072 2.025434 1.555679 1.372691 1.870516 1.706472 2.071962 1.443524 1.488046 1.567770 1.379285 1.723601 2.260093 1.784433 1.653028 1.560010 2.064541 1.247890 1.721628 1.560549 1.807589 2.053446 1.536742 1.569754 2.007999 1.731025 2.144375 1.727000 1.350779 1.599106 1.342083 1.813234 1.580348 1.973452 1.746463 2.063011 1.473575 1.754279 1.649834 1.538608 1.578382 1.521058 2.098557 1.768471 1.419727 1.617203 1.523783 1.766045 1.449871 2.020755 1.772040 2.021035 1.604557 2.411666 1.796513 1.771478 2.034308 2.276029 1.655154 1.975177 2.251565 1.638963 1.979152 1.757335 2.281499 1.701787 2.110571 2.187907 2.047145 2.082862 2.357195 1.963348 2.434343 1.769338 2.117925 2.160157 1.777146 1.980683 2.211898 2.477855 2.532404 2.618604 2.157414 2.302712 2.632262 2.511781 2.718179 2.435383 2.696633 2.461787 2.558816 2.174850 2.284853 2.070299 2.386297 2.475214 2.441838 2.369697 2.361787 2.479887 2.532134 2.415805 2.338645 2.328664 2.404219 2.591806 2.715684 2.394324 2.520351 2.585040 2.618560 2.415022 2.931826 2.577842 2.800609 2.689020 2.637859 2.811271 2.716938 2.880732 2.819817 2.754648 2.769679 2.814587 2.704962 2.549750 2.703583 2.916381 2.526574 2.638950 2.954103 2.743482 2.896365 2.779379 2.783042 2.852317 2.840261 2.862263 2.805198 2.849728 2.948456 2.796614 2.672746 3.082754 2.741691 2.823501 3.235774 3.453475 3.401025 3.787291 3.432066 3.411209 3.220688 4.100959 4.633457 4.828760 5.366165 5.313143 5.363830 5.453466 57.414184 57.411020 57.394288 57.391759 57.410835 57.413438 57.403853 57.406624 57.405599 57.398168 57.389257 57.396747 57.400565 57.395561 57.383974 57.383099 80.066266 80.066925 80.091537 80.045944 105.850951 105.851166 105.843672 105.838462 105.839512 105.837263</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.282164021435D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16156.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T23:13:26.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N N N C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.287534 -0.260594 -0.168621 -0.247538 -0.190157 -0.187524 -0.423463 0.000114 0.044057 0.028508 0.273856 0.043497 0.181814 0.311405 -0.511183 0.340770 0.202148 -0.344077 -0.378830 -0.278074 -0.816699 -0.520932 0.414617 -0.367127 -0.537173 -0.539048 0.281042 0.244064 0.247543 0.299621 0.351628 0.257950 0.233392 0.302076 0.326041 0.288276 0.222041 0.229904 0.243955 0.221327 0.246308 0.222617</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="89">-18.79560 -14.22039 -14.20787 -14.08700 -14.05420 -10.00551 -9.99488 -9.98419 -9.98120 -9.97676 -9.97594 -9.96936 -9.96161 -9.95638 -9.95099 -9.94114 -9.94065 -9.92885 -9.92832 -9.92032 -9.91365 -1.11498 -1.10457 -0.98798 -0.97899 -0.96983 -0.95608 -0.94920 -0.85177 -0.81594 -0.79222 -0.76972 -0.73582 -0.71448 -0.70544 -0.68085 -0.66931 -0.66672 -0.64194 -0.63414 -0.60671 -0.58381 -0.55930 -0.55747 -0.53362 -0.51674 -0.50441 -0.49273 -0.48036 -0.47866 -0.47575 -0.47135 -0.46581 -0.46543 -0.45255 -0.44255 -0.43285 -0.42487 -0.42330 -0.42100 -0.42066 -0.41412 -0.40980 -0.40271 -0.39664 -0.38831 -0.38551 -0.37728 -0.36615 -0.35645 -0.35544 -0.34809 -0.34460 -0.31857 -0.30027 -0.29193 -0.29120 -0.27939 -0.27891 -0.27416 -0.26293 -0.26256 -0.25931 -0.25376 -0.25230 -0.24120 -0.23485 -0.21210 -0.19313</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.14792 -0.13485 -0.08970 -0.06185 -0.04510 -0.03610 -0.01650 0.02132 0.03301 0.03679 0.05823 0.06934 0.07083 0.07686 0.07963 0.08553 0.08810 0.09965 0.10785 0.11345 0.12700 0.12922 0.13525 0.13753 0.13949 0.14564 0.14982 0.15286 0.15686 0.15794 0.16028 0.16219 0.16558 0.17068 0.17933 0.18656 0.18909 0.19784 0.19986 0.21389 0.21900 0.22378 0.23340 0.23450 0.24018 0.24578 0.25391 0.25874 0.26747 0.27107 0.27374 0.27750 0.28279 0.28722 0.29217 0.29697 0.30068 0.30295 0.31285 0.31562 0.32480 0.33176 0.33680 0.34131 0.34365 0.34784 0.35846 0.36030 0.36221 0.36852 0.37313 0.37671 0.38001 0.38519 0.38805 0.39189 0.40224 0.40987 0.42186 0.42703 0.43019 0.43516 0.43969 0.45352 0.45671 0.46909 0.47599 0.48426 0.49239 0.50189 0.50803 0.52962 0.53987 0.54174 0.55040 0.55315 0.57016 0.57238 0.58962 0.59762 0.60019 0.60512 0.61262 0.61726 0.63061 0.63767 0.65003 0.66198 0.67289 0.67706 0.68093 0.68873 0.70097 0.71493 0.72710 0.74059 0.75406 0.76132 0.78726 0.79897 0.80730 0.81372 0.81751 0.82863 0.83962 0.85156 0.85970 0.88868 0.89572 0.90625 0.93472 0.94470 0.95470 0.96558 0.98112 0.99508 1.00867 1.01540 1.02199 1.03558 1.04164 1.05080 1.06394 1.06913 1.08037 1.08943 1.09271 1.10777 1.12633 1.13083 1.13895 1.16908 1.17481 1.20973 1.23210 1.24154 1.27192 1.29246 1.33726 1.34358 1.37148 1.38799 1.41532 1.43871 1.46210 1.51681 1.56298 1.60386 1.73518 1.74596 1.77980 1.81427 22.21669 22.27843 22.49080 22.50396 22.51169 22.52982 22.54993 22.55748 22.58595 22.61773 22.63464 22.67026 22.67473 22.70310 22.73451 22.77361 31.32933 31.35761 31.47174 31.52533 41.45039 41.45334 41.53057 41.54510 41.56159 41.56999</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="292">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="292">-18.81272 -18.80967 -18.80851 -18.80301 -18.79595 -18.79560 -14.22039 -14.20787 -14.08700 -14.05420 -10.00551 -9.99488 -9.98419 -9.98120 -9.97676 -9.97594 -9.96936 -9.96161 -9.95638 -9.95099 -9.94114 -9.94065 -9.92885 -9.92832 -9.92032 -9.91365 -1.11498 -1.10457 -0.98798 -0.97899 -0.96983 -0.95608 -0.94920 -0.85177 -0.81594 -0.79222 -0.76972 -0.73582 -0.71448 -0.70544 -0.68085 -0.66931 -0.66672 -0.64194 -0.63414 -0.60671 -0.58381 -0.55930 -0.55747 -0.53362 -0.51674 -0.50441 -0.49273 -0.48036 -0.47866 -0.47575 -0.47135 -0.46581 -0.46543 -0.45255 -0.44255 -0.43285 -0.42487 -0.42330 -0.42100 -0.42066 -0.41412 -0.40980 -0.40271 -0.39664 -0.38831 -0.38551 -0.37728 -0.36615 -0.35645 -0.35544 -0.34809 -0.34460 -0.31857 -0.30027 -0.29193 -0.29120 -0.27939 -0.27891 -0.27416 -0.26293 -0.26256 -0.25931 -0.25376 -0.25230 -0.24120 -0.23485 -0.21210 -0.19313 -0.14792 -0.13485 -0.08970 -0.06185 -0.04510 -0.03610 -0.01650 0.02132 0.03301 0.03679 0.05823 0.06934 0.07083 0.07686 0.07963 0.08553 0.08810 0.09965 0.10785 0.11345 0.12700 0.12922 0.13525 0.13753 0.13949 0.14564 0.14982 0.15286 0.15686 0.15794 0.16028 0.16219 0.16558 0.17068 0.17933 0.18656 0.18909 0.19784 0.19986 0.21389 0.21900 0.22378 0.23340 0.23450 0.24018 0.24578 0.25391 0.25874 0.26747 0.27107 0.27374 0.27750 0.28279 0.28722 0.29217 0.29697 0.30068 0.30295 0.31285 0.31562 0.32480 0.33176 0.33680 0.34131 0.34365 0.34784 0.35846 0.36030 0.36221 0.36852 0.37313 0.37671 0.38001 0.38519 0.38805 0.39189 0.40224 0.40987 0.42186 0.42703 0.43019 0.43516 0.43969 0.45352 0.45671 0.46909 0.47599 0.48426 0.49239 0.50189 0.50803 0.52962 0.53987 0.54174 0.55040 0.55315 0.57016 0.57238 0.58962 0.59762 0.60019 0.60512 0.61262 0.61726 0.63061 0.63767 0.65003 0.66198 0.67289 0.67706 0.68093 0.68873 0.70097 0.71493 0.72710 0.74059 0.75406 0.76132 0.78726 0.79897 0.80730 0.81372 0.81751 0.82863 0.83962 0.85156 0.85970 0.88868 0.89572 0.90625 0.93472 0.94470 0.95470 0.96558 0.98112 0.99508 1.00867 1.01540 1.02199 1.03558 1.04164 1.05080 1.06394 1.06913 1.08037 1.08943 1.09271 1.10777 1.12633 1.13083 1.13895 1.16908 1.17481 1.20973 1.23210 1.24154 1.27192 1.29246 1.33726 1.34358 1.37148 1.38799 1.41532 1.43871 1.46210 1.51681 1.56298 1.60386 1.73518 1.74596 1.77980 1.81427 22.21669 22.27843 22.49080 22.50396 22.51169 22.52982 22.54993 22.55748 22.58595 22.61773 22.63464 22.67026 22.67473 22.70310 22.73451 22.77361 31.32933 31.35761 31.47174 31.52533 41.45039 41.45334 41.53057 41.54510 41.56159 41.56999</array>
                        <matrix cols="292"
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                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.281532 -0.265051 -0.191353 -0.271763 -0.213984 -0.209085 -0.421791 -0.054390 0.022527 0.015147 0.237831 0.097521 0.184101 0.298516 -0.481476 0.331065 0.258212 -0.347232 -0.364746 -0.291003 -0.786529 -0.498841 0.445900 -0.369885 -0.536211 -0.535815 0.281274 0.240113 0.245185 0.301166 0.381097 0.232389 0.251783 0.281970 0.335167 0.292265 0.221922 0.227909 0.248474 0.219571 0.249054 0.220526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.93872111e+00 5.10450149e-01 1.56822462e+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">-12.5530 1.2974 3.9860</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.2344</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.5627 -157.1502 -148.1300</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3014 6.5049 7.2319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2817 -2.8693 6.1510 -6.3014 6.5049 7.2319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-556.6345 21.9205 168.0629 -42.3555 71.2875 149.6923 -177.0257 -2.3142 10.0488 65.8392</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13752.3580 -1289.3119 -3693.4431 69.3702 2230.2346 603.7479 592.4039 1478.4624 661.8194 -2606.0631 -2985.9061 -902.5607 390.4759 487.7015 -9.7371</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">-1287.8636967</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.847E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.02E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4398681,-2.1332341,4.5731023,-4.6849265,4.8362462,5.3767582</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16N4O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.9387211 0.5104501 1.5682246</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="-3.22876138"
                        y3="-0.04187344"
                        z3="3.17812801">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019550 -0.000016103 0.000017056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002162 0.000004494 -0.000002396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006363 -0.000001028 0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014186 -0.000000384 0.000010861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003121 -0.000001944 -0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003973 -0.000006963 0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004998 0.000010771 0.000028074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018072 -0.000006014 -0.000016173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027154 -0.000001089 -0.000008880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004734 0.000011313 -0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001195 -0.000000452 0.000005781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018949 0.000022084 -0.000009396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006865 0.000023821 -0.000011245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006120 0.000003551 -0.000006054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013419 -0.000004990 -0.000004240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015574 0.000001951 0.000006154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004800 -0.000009573 0.000008657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002205 -0.000006564 0.000018299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008474 0.000003564 -0.000013301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002239 0.000002890 0.000004292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001604 -0.000028991 0.000016982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015156 0.000002416 -0.000002061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010364 -0.000003298 -0.000002170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004526 -0.000005150 0.000003270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013282 0.000011663 -0.000007995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006560 -0.000002183 0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000363 -0.000001756 0.000000965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001639 -0.000002643 0.000002653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002963 -0.000001410 -0.000004824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002713 -0.000003027 0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006568 -0.000010596 -0.000007938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008353 -0.000000704 -0.000000191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012581 0.000002328 -0.000013909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004351 0.000009747 -0.000013253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001122 0.000000718 -0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000697 0.000000611 -0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004446 -0.000005606 0.000003386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003715 0.000003548 -0.000004240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000701 0.000002275 0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003126 -0.000001957 0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000325 0.000000361 -0.000001484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000347 0.000004319 0.000001338</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.59363145"
                        y3="0.91071042"
                        z3="-2.20974339"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.7742858"
                        y3="-2.30389624"
                        z3="0.87520634"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61344656"
                        y3="-2.26778623"
                        z3="1.59720103"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.86431759"
                        y3="1.83866327"
                        z3="-3.84031271"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.30828961"
                        y3="0.43734392"
                        z3="-2.75545741"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.87204518"
                        y3="-0.72481149"
                        z3="0.43232907"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.39570139"
                        y3="-0.18385462"
                        z3="0.25573904"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.57047059"
                        y3="-1.85490709"
                        z3="0.79018441"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.13656534"
                        y3="0.95428582"
                        z3="-2.93415102"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.70301729"
                        y3="-0.07965488"
                        z3="0.81746776"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34361021"
                        y3="-0.61799761"
                        z3="1.08315203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.65960315"
                        y3="0.1748474"
                        z3="1.85626761"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.90844026"
                        y3="-0.31988335"
                        z3="-0.3763274"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07736756"
                        y3="0.19959055"
                        z3="-0.5186252"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36030625"
                        y3="0.69314085"
                        z3="-0.84201784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.24287201"
                        y3="-0.85832671"
                        z3="-0.22583855"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.94354834"
                        y3="0.66273359"
                        z3="1.52961705"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.30366035"
                        y3="0.92006913"
                        z3="0.187484"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.69757128"
                        y3="0.65743614"
                        z3="-1.4058963"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.0881673"
                        y3="-1.65754567"
                        z3="2.15984882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.29696284"
                        y3="-0.43833406"
                        z3="-1.06650185"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.03834739"
                        y3="0.51518206"
                        z3="-2.05698254"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.73741412"
                        y3="1.07014546"
                        z3="-2.23235984"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.1642078"
                        y3="0.2686448"
                        z3="4.26266565"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.91224996"
                        y3="1.41759651"
                        z3="-2.59474194"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.36085857"
                        y3="0.01439844"
                        z3="-1.32269872"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6773084"
                        y3="0.85936494"
                        z3="2.31591798"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.30863101"
                        y3="1.29172558"
                        z3="-0.03206201"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.68996527"
                        y3="1.06391254"
                        z3="-1.50938447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.12318881"
                        y3="-1.42720153"
                        z3="1.15776968"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.64585734"
                        y3="-2.57200036"
                        z3="1.71490888"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.38216992"
                        y3="-1.28404422"
                        z3="2.92725805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.01501878"
                        y3="-1.93237493"
                        z3="2.67610923"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.29785428"
                        y3="-0.85783565"
                        z3="-0.93776942"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.58142377"
                        y3="1.81456492"
                        z3="-3.01735967"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.07523249"
                        y3="-0.3579325"
                        z3="4.20313038"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.44525038"
                        y3="1.33927831"
                        z3="4.25294477"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.61532572"
                        y3="0.03780616"
                        z3="5.18725566"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.71579374"
                        y3="0.7103497"
                        z3="-2.30924548"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.87500096"
                        y3="1.51179759"
                        z3="-3.68970852"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.11148297"
                        y3="2.40907449"
                        z3="-2.14250315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.19439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252611</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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(C16H16N4O6)]</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="-3.22876"
                        y3="-0.04187"
                        z3="3.17813"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.59363"
                        y3="0.91071"
                        z3="-2.20974"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.77429"
                        y3="-2.3039"
                        z3="0.87521"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61345"
                        y3="-2.26779"
                        z3="1.5972"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.86432"
                        y3="1.83866"
                        z3="-3.84031"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.30829"
                        y3="0.43734"
                        z3="-2.75546"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.87205"
                        y3="-0.72481"
                        z3="0.43233"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.3957"
                        y3="-0.18386"
                        z3="0.25574"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.57047"
                        y3="-1.85491"
                        z3="0.79018"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.13657"
                        y3="0.95429"
                        z3="-2.93415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.70302"
                        y3="-0.07966"
                        z3="0.81747"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34361"
                        y3="-0.6180"
                        z3="1.08315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6596"
                        y3="0.17485"
                        z3="1.85627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.90844"
                        y3="-0.31988"
                        z3="-0.37633"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07737"
                        y3="0.19959"
                        z3="-0.51863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36031"
                        y3="0.69314"
                        z3="-0.84202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.24287"
                        y3="-0.85833"
                        z3="-0.22584"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.94355"
                        y3="0.66273"
                        z3="1.52962"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.30366"
                        y3="0.92007"
                        z3="0.18748"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.69757"
                        y3="0.65744"
                        z3="-1.4059"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.08817"
                        y3="-1.65755"
                        z3="2.15985"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.29696"
                        y3="-0.43833"
                        z3="-1.0665"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.03835"
                        y3="0.51518"
                        z3="-2.05698"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.73741"
                        y3="1.07015"
                        z3="-2.23236"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.16421"
                        y3="0.26865"
                        z3="4.26267"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.91225"
                        y3="1.4176"
                        z3="-2.59474"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.36086"
                        y3="0.0144"
                        z3="-1.3227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.67731"
                        y3="0.85937"
                        z3="2.31592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.30863"
                        y3="1.29173"
                        z3="-0.03206"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.68997"
                        y3="1.06391"
                        z3="-1.50938"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.12319"
                        y3="-1.4272"
                        z3="1.15777"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.64586"
                        y3="-2.5720"
                        z3="1.71491"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.38217"
                        y3="-1.28404"
                        z3="2.92726"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.01502"
                        y3="-1.93238"
                        z3="2.67611"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.29785"
                        y3="-0.85784"
                        z3="-0.93777"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.58142"
                        y3="1.81457"
                        z3="-3.01736"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.07523"
                        y3="-0.35793"
                        z3="4.20313"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.44525"
                        y3="1.33928"
                        z3="4.25295"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.61533"
                        y3="0.03781"
                        z3="5.18726"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.71579"
                        y3="0.71035"
                        z3="-2.30925"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8750"
                        y3="1.5118"
                        z3="-3.68971"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.11148"
                        y3="2.40907"
                        z3="-2.1425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <formula concise="C16H16N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.19439999999975</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/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/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-5529.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=000252611-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=3GB</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">000252611</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 16 14 14 14 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 2 2 2 2 0 0 0 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</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">0.000116 0.000040 0.076966 0.020479</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.998993e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2178.7678587448</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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="-3.228761"
                                 y3="-0.041873"
                                 z3="3.178128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.593631"
                                 y3="0.91071"
                                 z3="-2.209743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.774286"
                                 y3="-2.303896"
                                 z3="0.875206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.613447"
                                 y3="-2.267786"
                                 z3="1.597201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.864318"
                                 y3="1.838663"
                                 z3="-3.840313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.30829"
                                 y3="0.437344"
                                 z3="-2.755457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.872045"
                                 y3="-0.724811"
                                 z3="0.432329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.395701"
                                 y3="-0.183855"
                                 z3="0.255739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.570471"
                                 y3="-1.854907"
                                 z3="0.790184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.136565"
                                 y3="0.954286"
                                 z3="-2.934151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
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                                 id="a39"
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                                 z3="-2.142503">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C16H16N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.19439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.312429 4.908150 2.596207 4.345367 2.469517 0.000000 6.209021 5.332013 5.806039 4.944782 4.843417 5.788857 2.646306 2.418937 4.701578 4.670571 4.270166 3.699391 5.571068 2.164114 3.990170 5.107650 3.443810 6.413497 6.230858 1.091423 4.902179 3.932343 3.436951 2.171355 7.583667 6.700174 3.231696 7.430810 7.156446 0.000000 4.994042 7.034771 3.765494 1.766508 7.045761 6.758339 1.040524 2.160231 2.511422 6.206649 4.070816 2.597205 5.092108 2.048470 4.806395 6.209970 2.594426 6.427395 6.910537 3.353806 2.438712 3.999761 4.754539 4.509484 6.361827 8.465910 4.513261 7.267493 8.002513 3.675194 0.000000 3.900506 6.566360 5.491351 3.275586 8.982008 8.797754 2.713143 2.809803 4.375701 8.214917 3.353966 2.168894 4.080173 3.996215 4.310758 5.567419 4.671765 5.382191 6.018530 5.065603 1.108980 6.059723 6.760150 6.347651 5.190291 7.888274 4.342551 6.119720 7.074411 5.039876 2.179562 0.000000 3.115928 6.995865 5.642699 3.422064 9.114656 8.945316 2.847888 2.889224 4.529497 8.355996 3.359776 2.183738 3.743922 4.134026 4.619456 5.825999 4.823296 5.152622 6.048598 5.183714 1.107634 6.209640 6.900786 6.472686 4.300927 8.268805 4.864493 5.745122 7.107398 5.132852 2.327593 1.788338 0.000000 2.301997 6.213205 7.033914 4.764372 10.198518 10.217385 3.850701 3.396720 5.895796 9.536927 2.713017 2.171610 2.795922 5.225995 3.984996 4.977040 6.100844 4.077415 5.014464 6.095343 1.095952 7.488686 8.064486 7.462829 3.461310 7.361562 4.460941 4.619081 6.013661 5.814897 3.522627 1.790986 1.774713 0.000000 9.503135 10.128531 2.377413 3.952224 3.985451 2.449992 4.634938 5.856217 2.638906 2.700989 8.228023 6.946272 9.439762 3.477461 8.452111 9.782369 2.174809 10.643610 10.808295 3.934111 7.142551 1.092857 2.173517 3.456722 10.855602 11.558096 7.717827 11.575381 11.838556 5.025187 4.705666 6.730732 6.883514 8.227567 0.000000 8.694175 7.276717 6.076383 6.161233 2.426816 3.981816 4.612024 4.854908 5.379650 2.697360 6.798477 6.175553 8.086491 3.461767 6.393258 7.360524 3.921027 8.867182 8.558370 2.171856 7.233598 3.438673 2.175625 1.093032 10.044511 8.513442 5.526178 9.877394 9.392467 2.532802 5.483358 7.214684 7.329580 8.220854 4.341131 0.000000 2.135411 6.554871 10.577091 8.339915 12.973691 13.365589 7.051499 6.124558 9.414739 12.527709 4.143374 4.871027 2.792064 8.351320 5.157254 5.202826 9.437002 2.864747 4.220294 8.852288 4.664834 10.752373 11.090927 10.222151 1.107298 7.075604 6.167758 2.325055 4.709512 8.239658 6.988417 5.541904 4.950794 3.765045 11.587910 10.746144 0.000000 2.131351 6.478582 10.472902 8.359970 12.345779 12.867393 6.865216 5.890368 9.297597 11.983895 4.105027 4.847545 2.777985 8.034448 5.092923 5.136473 9.164944 2.850005 4.176192 8.379835 4.963065 10.386660 10.604987 9.681027 1.106948 7.003502 6.098180 2.345284 4.672872 7.723386 6.945576 6.014575 5.014767 4.369914 11.256060 10.122123 1.811045 0.000000 2.047529 7.512299 9.719204 7.549958 12.515768 12.717094 6.582356 5.893639 8.634366 11.974673 4.465552 4.736501 3.334100 7.848146 5.733468 6.110369 8.782911 3.941197 5.350381 8.490022 4.292545 10.096560 10.549199 9.822104 1.099738 8.230381 6.629762 3.629230 6.005621 8.027043 6.390347 5.261751 4.160310 3.570498 10.851861 10.434189 1.804561 1.804312 0.000000 6.544960 2.133921 12.298307 10.543451 11.735257 13.034585 8.194585 6.879122 11.045101 11.871328 5.148089 6.491011 5.194089 8.898031 4.087216 2.775135 10.294482 4.228473 2.876067 8.461888 7.566368 11.142024 10.758870 9.460365 7.063689 1.107876 4.519190 4.742657 2.385234 7.457215 8.833967 7.988227 8.456557 7.344048 12.192944 9.389301 6.800272 6.972321 8.140193 0.000000 7.522211 2.047807 12.198577 10.690670 10.745348 12.266208 8.216827 6.961647 10.982763 11.051528 5.736624 6.917350 6.119909 8.655375 4.427687 3.327739 10.037504 5.369346 3.963483 7.955475 8.196087 10.684245 10.096212 8.746006 8.228761 1.099643 4.493789 6.044196 3.689830 6.932041 9.006133 8.557526 9.042797 8.202770 11.748235 8.488513 8.150609 8.072156 9.277893 1.804143 0.000000 6.528885 2.133891 12.240042 10.582193 11.120977 12.590242 8.075931 6.719004 10.978270 11.369331 5.154885 6.503893 5.195542 8.653655 4.089578 2.775303 10.092248 4.230631 2.880721 8.036924 7.764106 10.844411 10.325366 8.950072 7.028478 1.107809 4.524791 4.740003 2.396100 6.962039 8.828890 8.340491 8.495094 7.671259 11.928833 8.757023 6.999800 6.694965 8.098091 1.810706 1.804127 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H16N4O6</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="-3.941288"
                                 y3="-2.229751"
                                 z3="0.869032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.963286"
                                 y3="3.145837"
                                 z3="-0.834497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.50588"
                                 y3="-2.844094"
                                 z3="-0.78532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.234869"
                                 y3="-3.028273"
                                 z3="-0.80514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.52638"
                                 y3="3.123387"
                                 z3="0.873829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.733709"
                                 y3="1.25699"
                                 z3="0.340366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.751732"
                                 y3="-0.969107"
                                 z3="-0.230407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.461379"
                                 y3="-0.318812"
                                 z3="-0.039422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.337099"
                                 y3="-2.327879"
                                 z3="-0.625753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.615341"
                                 y3="1.879217"
                                 z3="0.525263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.837737"
                                 y3="-0.30405"
                                 z3="-0.092425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.558637"
                                 y3="-1.04842"
                                 z3="-0.227358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.038372"
                                 y3="-0.899798"
                                 z3="0.419915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.931527"
                                 y3="-0.286551"
                                 z3="-0.045456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.880474"
                                 y3="1.055764"
                                 z3="-0.482736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.068477"
                                 y3="1.814599"
                                 z3="-0.399537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.215464"
                                 y3="-0.92619"
                                 z3="-0.234258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.226185"
                                 y3="-0.140533"
                                 z3="0.49652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.252318"
                                 y3="1.211679"
                                 z3="0.086566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.927227"
                                 y3="1.095091"
                                 z3="0.342715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.519344"
                                 y3="-2.508189"
                                 z3="-0.642951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.419483"
                                 y3="-0.212469"
                                 z3="-0.046755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.360682"
                                 y3="1.13378"
                                 z3="0.32912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.114357"
                                 y3="1.79597"
                                 z3="0.527479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.136406"
                                 y3="-2.843653"
                                 z3="1.454287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.171081"
                                 y3="3.971208"
                                 z3="-0.771977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.974965"
                                 y3="1.527011"
                                 z3="-0.872857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.144586"
                                 y3="-0.58774"
                                 z3="0.886239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.190504"
                                 y3="1.769968"
                                 z3="0.153014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.955206"
                                 y3="1.569235"
                                 z3="0.48956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.854674"
                                 y3="-1.969107"
                                 z3="-0.498911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.924652"
                                 y3="-2.628328"
                                 z3="-1.571253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.05297"
                                 y3="-3.141304"
                                 z3="0.137121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.527732"
                                 y3="-2.899235"
                                 z3="-0.820003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.379464"
                                 y3="-0.713143"
                                 z3="-0.195411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.115749"
                                 y3="2.848128"
                                 z3="0.823588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.963386"
                                 y3="-2.89976"
                                 z3="0.720076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.470521"
                                 y3="-2.28957"
                                 z3="2.352448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.824578"
                                 y3="-3.858906"
                                 z3="1.739681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.976064"
                                 y3="3.557897"
                                 z3="-1.411169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.865585"
                                 y3="4.956249"
                                 z3="-1.153527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.537482"
                                 y3="4.072467"
                                 z3="0.26857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C16H16N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.19439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16N4O6/c1-10(13-9-12(25-2)5-7-16(13)26-3)17-18-14-6-4-11(19(21)22)8-15(14)20(23)24/h4-9,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,25,24,19,20,18,22,15,12,23,16,11,14,17,13,8,7,10,9,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:42OOO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;s8s11;s1s11;s7;s11;s2s15;s9s14;s13;s16s18;s14;s12;s17;s10s22;s20s23;s1;s2;s15;s18;s19;s20;s7;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3077372 0.0855326 0.0695235</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= 17766 NPrTT= 92400 LenC2= 13621 LenP2D= 42009.</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= 292 RedAO= T EigKep= 3.27D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 276 276 276 276 276 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">-1287.23956394382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.39018643624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150622492420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.56402554176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.826160894475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.44075391281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.876728371054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.39327915514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.047474757672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.83023300754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.436953852402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.81490064800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015332359548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.75988877167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055011876325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.85929207022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099403298553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86343686620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004144795972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86363738680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200520608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86371483970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077452897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86373555169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020711985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86370745423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028097456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86371431642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006862195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86369414960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020166822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86371520809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021058486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86372005418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004846089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86372013375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86372013835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86372013877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86372013891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.86372013893</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">-1287.86372013899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-1287.86372014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.282163760116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.367077436027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.618282097027e+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">IVT=      278410 IEndB=      278410 NGot=   402653184 MDV=   402476971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476971 LenY=   402391266</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">Fock matrices will be formed incrementally for  20 cycles.</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= 402652468 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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= 1.86D-14 1.00D-09 XBig12= 2.76D+03 3.06D+01.</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= 1.86D-14 1.00D-09 XBig12= 1.74D+03 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 3.65D+00 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.95D-03 4.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 6.24D-07 6.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 7.95D-11 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.21D-14 2.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 633 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 312.80 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">518.933 14.103 299.713 -5.701 10.911 119.752</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1100.053 28.312 703.099 -26.997 60.981 207.079</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">PT6073.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T23:38:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.81272 -18.80969 -18.80851 -18.80301 -18.79595 -18.79560 -14.22039 -14.20787 -14.08701 -14.05422 -10.00551 -9.99489 -9.98420 -9.98120 -9.97676 -9.97596 -9.96935 -9.96161 -9.95638 -9.95099 -9.94114 -9.94066 -9.92885 -9.92832 -9.92032 -9.91366 -1.11499 -1.10457 -0.98797 -0.97899 -0.96983 -0.95609 -0.94920 -0.85177 -0.81594 -0.79222 -0.76972 -0.73582 -0.71448 -0.70544 -0.68085 -0.66931 -0.66672 -0.64194 -0.63414 -0.60671 -0.58382 -0.55930 -0.55748 -0.53362 -0.51674 -0.50441 -0.49273 -0.48036 -0.47866 -0.47575 -0.47135 -0.46581 -0.46543 -0.45255 -0.44255 -0.43285 -0.42487 -0.42331 -0.42101 -0.42066 -0.41412 -0.40980 -0.40272 -0.39664 -0.38831 -0.38551 -0.37728 -0.36615 -0.35645 -0.35544 -0.34810 -0.34460 -0.31857 -0.30027 -0.29193 -0.29120 -0.27939 -0.27891 -0.27417 -0.26293 -0.26256 -0.25931 -0.25376 -0.25230 -0.24121 -0.23485 -0.21210 -0.19313</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.14792 -0.13485 -0.08971 -0.06185 -0.04510 -0.03611 -0.01651 0.02132 0.03301 0.03678 0.05821 0.06935 0.07082 0.07686 0.07963 0.08553 0.08809 0.09964 0.10785 0.11344 0.12699 0.12921 0.13524 0.13752 0.13948 0.14563 0.14981 0.15285 0.15686 0.15794 0.16028 0.16219 0.16557 0.17067 0.17931 0.18655 0.18908 0.19785 0.19985 0.21390 0.21900 0.22378 0.23339 0.23447 0.24012 0.24576 0.25391 0.25869 0.26748 0.27107 0.27371 0.27750 0.28278 0.28719 0.29217 0.29693 0.30065 0.30297 0.31285 0.31564 0.32480 0.33174 0.33677 0.34132 0.34364 0.34781 0.35840 0.36029 0.36223 0.36853 0.37313 0.37671 0.38001 0.38520 0.38804 0.39193 0.40221 0.40982 0.42186 0.42707 0.43020 0.43516 0.43970 0.45352 0.45670 0.46909 0.47597 0.48426 0.49240 0.50193 0.50803 0.52961 0.53987 0.54175 0.55039 0.55316 0.57016 0.57237 0.58962 0.59763 0.60018 0.60513 0.61260 0.61726 0.63069 0.63769 0.65005 0.66197 0.67289 0.67707 0.68092 0.68875 0.70099 0.71488 0.72709 0.74057 0.75406 0.76132 0.78727 0.79897 0.80731 0.81372 0.81754 0.82866 0.83962 0.85154 0.85968 0.88866 0.89570 0.90624 0.93472 0.94467 0.95469 0.96556 0.98106 0.99507 1.00864 1.01541 1.02200 1.03559 1.04164 1.05079 1.06377 1.06912 1.08035 1.08944 1.09272 1.10773 1.12632 1.13081 1.13894 1.16905 1.17480 1.20972 1.23205 1.24150 1.27191 1.29244 1.33723 1.34357 1.37147 1.38799 1.41533 1.43871 1.46210 1.51680 1.56299 1.60385 1.73519 1.74595 1.77980 1.81429 22.21669 22.27843 22.49080 22.50396 22.51168 22.52982 22.54993 22.55748 22.58594 22.61773 22.63463 22.67026 22.67473 22.70310 22.73451 22.77360 31.32932 31.35761 31.47172 31.52531 41.45038 41.45334 41.53057 41.54510 41.56159 41.56998</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 O N N N N C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.281535 -0.265065 -0.191341 -0.271746 -0.213980 -0.209086 -0.421706 -0.054335 0.022551 0.015162 0.237764 0.097299 0.184227 0.298442 -0.481571 0.331008 0.258231 -0.347308 -0.364521 -0.291149 -0.786465 -0.498897 0.445905 -0.369805 -0.536226 -0.535782 0.281286 0.240145 0.245095 0.301232 0.381099 0.232414 0.251806 0.281991 0.335181 0.292231 0.221922 0.227909 0.248483 0.219576 0.249040 0.220519</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.281535 -0.265065 -0.191341 -0.271746 -0.213980 -0.209086 -0.040607 -0.054335 0.022551 0.015162 0.237764 0.097299 0.184227 0.298442 -0.200285 0.331008 0.258231 -0.107163 -0.119426 0.010082 -0.020254 -0.163716 0.445905 -0.077574 0.162088 0.153353</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">-5.19592222e+00 -1.53993890e-01 2.98875850e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.18932655e+02 1.41031166e+01 2.99712643e+02 -5.70101395e+00 1.09106360e+01 1.19752114e+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">-5.6979 -1.8620 -0.0008 -0.0004 0.0007 2.8774 15.4296 26.8355 35.2195</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">15.3623 26.8024 35.2018 54.2031 64.6344 71.9307 77.4706 90.2643 104.8495 117.7305 132.4750 142.2301 156.9544 165.0268 181.7678 188.1760 205.2172 227.0357 252.3935 260.8937 287.3656 304.0523 320.9877 337.1933 353.9190 363.3394 369.3745 383.7407 404.4847 427.5672 443.9615 472.5090 504.9487 514.6152 519.7581 527.7423 584.5294 600.5208 620.6871 622.4246 650.6747 659.2432 674.4355 693.3609 705.4088 723.9727 726.7997 732.9935 752.9591 796.7591 833.1933 837.9483 862.3259 864.2880 890.6629 897.6405 913.7592 963.0957 974.5476 983.8532 1011.2121 1012.2990 1027.0029 1046.9290 1057.7735 1085.3917 1100.5481 1112.3204 1112.9028 1135.9090 1137.8928 1155.3306 1163.4809 1168.2167 1194.5286 1210.9263 1230.6788 1233.5701 1258.8155 1294.8914 1305.6366 1338.5305 1357.9025 1379.1266 1388.6715 1396.0396 1417.2399 1437.6348 1438.4967 1448.6287 1457.8327 1467.0405 1467.4215 1468.6707 1472.4179 1474.2838 1482.7489 1489.4238 1517.3139 1527.6241 1575.3341 1581.1708 1619.4473 1623.9033 2956.3832 2962.7936 2969.4885 3040.8560 3043.2988 3052.6801 3126.8735 3127.5017 3154.2618 3154.3706 3174.1642 3179.0666 3180.3732 3189.8473 3200.3735 3227.8721</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">6.6371 6.0589 5.9720 7.7474 7.3086 4.0242 6.1513 3.4044 4.7115 3.8974 4.9890 3.0294 3.7753 4.2816 2.8312 3.0229 4.3085 1.0874 1.1985 3.5806 5.6975 6.5352 5.2915 3.5992 6.2316 5.3924 9.3441 4.6972 7.1844 5.9521 4.3645 3.9989 8.8793 3.5115 4.4366 3.7765 4.4539 4.4368 3.8127 6.2712 7.9692 5.9466 9.3122 5.6833 7.8848 4.9710 4.5838 3.6818 12.7180 1.5202 1.1991 5.4004 4.8419 1.4073 5.3065 1.6427 1.3486 1.4056 4.2779 7.0131 3.3397 1.3711 1.6259 2.1994 2.0088 3.5703 4.0060 1.2579 1.2592 1.4400 1.3757 1.3538 2.5892 2.4445 2.3666 4.9886 2.7744 2.5295 1.5700 2.4853 2.6571 4.2270 6.9180 6.0345 4.2853 1.3368 2.4478 1.3868 1.1663 4.6383 1.5783 1.0510 1.0506 1.3299 1.0867 1.0801 1.9250 2.0636 3.3459 5.0847 7.0552 4.5759 7.0680 7.1175 1.0333 1.0328 1.0428 1.0966 1.1039 1.1042 1.0990 1.0997 1.0873 1.0932 1.0953 1.0920 1.0894 1.0919 1.0964 1.0786</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0009 0.0026 0.0044 0.0134 0.0180 0.0123 0.0218 0.0163 0.0305 0.0318 0.0516 0.0361 0.0548 0.0687 0.0551 0.0631 0.1069 0.0330 0.0450 0.1436 0.2772 0.3560 0.3212 0.2411 0.4599 0.4194 0.7511 0.4075 0.6925 0.6411 0.5068 0.5260 1.3339 0.5479 0.7062 0.6197 0.8966 0.9427 0.8654 1.4315 1.9879 1.5227 2.4957 1.6098 2.3116 1.5351 1.4266 1.1655 4.2483 0.5686 0.4904 2.2341 2.1213 0.6194 2.4802 0.7799 0.6634 0.7682 2.3938 3.9996 2.0121 0.8278 1.0104 1.4203 1.3242 2.4782 2.8588 0.9170 0.9189 1.0947 1.0495 1.0646 2.0650 1.9655 1.9896 4.3099 2.4758 2.2678 1.4658 2.4552 2.6687 4.4621 7.5156 6.7624 4.8689 1.5350 2.8968 1.6887 1.4219 5.7349 1.9763 1.3327 1.3329 1.6902 1.3881 1.3832 2.4935 2.6972 4.5386 6.9912 10.3158 6.7404 10.9215 11.0586 5.3209 5.3417 5.4175 5.9746 6.0237 6.0624 6.3310 6.3374 6.3739 6.4087 6.5021 6.5025 6.4920 6.5460 6.6162 6.6212</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.2418 0.2830 0.2575 0.3053 1.1561 5.8441 2.0488 2.5635 3.7042 6.7985 1.3870 1.9671 0.8621 1.1664 1.7999 3.4758 1.3823 0.0381 0.7195 4.1473 2.0905 3.6973 2.6539 3.9858 0.3505 3.4062 5.3540 2.9090 4.9513 9.0381 1.2561 2.2961 6.6855 14.6671 2.4169 8.7956 8.9040 4.3016 0.9303 5.7037 15.7153 2.4871 18.0996 24.0097 7.1838 1.6024 0.6965 1.7600 9.0271 53.6567 94.0054 4.3540 5.4148 16.6768 7.0442 17.2492 7.0776 24.5202 74.6454 33.1263 58.5615 3.8547 3.3017 9.5382 20.2601 48.7990 58.2798 0.0268 0.1459 73.0535 15.2551 0.4101 157.4204 297.0644 189.0587 672.9896 117.4411 51.5495 28.9783 170.2552 17.6239 329.5521 62.9302 58.1329 3.3924 40.4387 89.8370 14.2037 6.0460 9.8187 53.4895 13.6658 16.2710 142.7245 27.5907 13.6808 91.1953 78.7263 43.9089 91.4943 22.6764 207.0867 259.9889 218.3849 77.8579 99.6366 6.1134 9.1069 49.2630 42.1070 26.7710 11.4154 8.1570 6.7317 15.4561 3.3387 3.7362 21.2634 0.0219 67.9416</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 8 8 7 7 7 7 6 6 6 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</array>
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               <property>
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