<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.0420"
                        y3="2.4493"
                        z3="-0.3356"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0418"
                        y3="-2.4493"
                        z3="-0.3359"/>
                  <atom elementType="O" id="a3" x3="4.8303" y3="0.7244" z3="0.4663"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.8304"
                        y3="-0.7242"
                        z3="0.4664"/>
                  <atom elementType="O" id="a5" x3="3.1154" y3="0.4195" z3="1.9623"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.1158"
                        y3="-0.4189"
                        z3="1.9625"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.6575"
                        y3="2.2833"
                        z3="-0.3353"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.6574"
                        y3="-2.2835"
                        z3="-0.3350"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.7715"
                        y3="0.3569"
                        z3="-0.3350"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.7715"
                        y3="-0.3570"
                        z3="-0.3348"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7251"
                        y3="2.4018"
                        z3="-1.3244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4705"
                        y3="3.1979"
                        z3="-1.4582"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7253"
                        y3="-2.4024"
                        z3="-1.3237"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4706"
                        y3="-3.1984"
                        z3="-1.4577"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.9247"
                        y3="1.1285"
                        z3="-0.3355"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9247"
                        y3="-1.1286"
                        z3="-0.3357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4238"
                        y3="0.1166"
                        z3="-0.3358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.4236"
                        y3="-0.1166"
                        z3="-0.3354"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5535"
                        y3="1.3207"
                        z3="-0.3361"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.5534"
                        y3="-1.3208"
                        z3="-0.3358"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.5273"
                        y3="0.4921"
                        z3="0.8087"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5274"
                        y3="-0.4918"
                        z3="0.8088"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.7432"
                        y3="0.8880"
                        z3="1.5575"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.7434"
                        y3="-0.8876"
                        z3="1.5574"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8674"
                        y3="1.6101"
                        z3="-2.0453"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6075"
                        y3="2.8905"
                        z3="-0.9389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4846"
                        y3="4.2370"
                        z3="-1.1647"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7702"
                        y3="2.9063"
                        z3="-2.2283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8679"
                        y3="-1.6108"
                        z3="-2.0448"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6076"
                        y3="-2.8910"
                        z3="-0.9378"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.4845"
                        y3="-4.2374"
                        z3="-1.1638"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7705"
                        y3="-2.9069"
                        z3="-2.2280"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.2104"
                        y3="0.5572"
                        z3="-1.2293"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.2099"
                        y3="-0.5583"
                        z3="-1.2289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7724"
                        y3="-0.0210"
                        z3="2.1657"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.4560"
                        y3="1.7517"
                        z3="2.1648"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.7392"
                        y3="1.0657"
                        z3="1.1434"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.7729"
                        y3="0.0216"
                        z3="2.1652"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.4563"
                        y3="-1.7511"
                        z3="2.1649"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.7393"
                        y3="-1.0654"
                        z3="1.1430"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 4 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.1729999999998</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/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/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-27062.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=000147892.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 16 14 14 14 14 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="40">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 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="40">0 0 0 0 0 0 2 2 2 2 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 21 23 22 24 21 22 11 12 15 13 14 16 17 21 33 18 22 34 12 25 26 27 28 14 29 30 31 32 18 19 17 20 19 20 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2298 1.2297 1.3671 1.4321 1.3671 1.432 1.2271 1.2271 1.4602 1.4603 1.3677 1.4602 1.4603 1.3677 1.369 1.3775 1.0161 1.3692 1.3775 1.0159 1.4919 1.0802 1.0798 1.0798 1.081 1.4919 1.0803 1.0799 1.0799 1.081 1.3413 1.4906 1.3415 1.4905 1.4857 1.4857 1.0941 1.0942 1.0932 1.094 1.0941 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">21 22 11 12 13 14 17 17 21 18 18 22 7 7 12 12 25 7 7 11 11 27 8 8 14 14 29 8 8 13 13 31 7 7 18 8 8 17 9 9 16 10 10 15 1 1 15 2 2 16 3 3 5 4 4 6 3 3 3 35 35 36 4 4 4 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 7 7 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">23 24 15 15 16 16 21 33 33 22 34 34 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 18 19 19 17 20 20 16 19 19 15 20 20 15 17 17 16 18 18 5 9 9 6 10 10 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">115.8578 115.8651 117.3979 117.3942 117.4006 117.3947 123.908 117.3427 118.319 123.9029 117.337 118.3246 119.27 113.1015 116.2348 118.5357 117.5366 113.0799 117.5054 118.5633 117.694 117.4949 119.2661 113.1054 116.2336 118.5432 117.5327 113.0744 117.5014 118.5602 117.6978 117.5 125.7665 114.9897 119.2437 125.766 114.9834 119.2506 121.9517 115.7489 122.2995 121.948 115.7408 122.3112 120.8129 120.7366 118.4505 120.811 120.7444 118.4446 124.433 109.3702 126.1969 124.4205 109.3736 126.2058 110.2229 110.2282 108.1029 110.7494 108.742 108.7276 110.2203 110.2295 108.0939 110.7618 108.7345 108.7326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">23 23 21 21 21 24 24 22 22 22 15 15 15 15 11 11 12 12 16 16 16 16 13 13 14 14 21 21 33 33 17 17 33 33 22 22 34 34 18 18 34 34 25 25 26 26 29 29 30 30 7 7 19 19 7 7 18 18 8 8 20 20 8 8 17 17 9 9 16 16 10 10 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">21 21 23 23 23 22 22 24 24 24 11 11 12 12 15 15 15 15 13 13 14 14 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 9 35 36 37 6 10 38 39 40 25 26 27 28 18 19 18 19 29 30 31 32 17 20 17 20 16 19 16 19 3 5 3 5 15 20 15 20 4 6 4 6 27 28 27 28 31 32 31 32 10 20 10 20 1 17 1 17 9 19 9 19 2 18 2 18 1 15 1 15 2 16 2 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.0094 179.9827 61.283 -61.2725 -179.9876 0.004 179.9746 61.2995 -61.2707 -179.9871 -3.0753 141.5386 -141.4911 0.4768 -49.7439 130.2458 -119.9948 59.995 -3.0754 141.5312 -141.4888 0.4751 -49.7405 130.2848 -119.9954 60.0298 -89.9957 89.9751 97.6754 -82.3538 -179.9956 -0.0229 -7.7364 172.2363 -89.9886 90.0058 97.7285 -82.2771 -179.9999 -0.0299 -7.7879 172.182 148.7641 -2.805 0.0428 -151.5262 148.7745 -2.8081 0.05 -151.5326 -0.0135 179.9924 179.9971 0.0031 0.0424 179.9759 -179.9671 -0.0337 -0.0091 -179.9779 179.9647 -0.0042 -0.0337 179.9498 179.9898 -0.0267 -0.0024 -179.9359 179.9683 0.0348 0.0167 -179.9668 -179.9889 0.0275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 13161 LenP2D= 41215.</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= 272 RedAO= T EigKep= 8.02D-05 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 14 out of a maximum of 194</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="114">0.00343 0.00600 0.00938 0.01252 0.01268 0.01465 0.01756 0.01817 0.01883 0.01993 0.02014 0.02080 0.02108 0.02119 0.02124 0.02126 0.02153 0.02243 0.02367 0.02377 0.02426 0.02497 0.02548 0.03534 0.03577 0.03587 0.03710 0.03741 0.04152 0.04380 0.06247 0.06265 0.06900 0.10123 0.10196 0.10711 0.10728 0.10880 0.10912 0.12391 0.12394 0.12520 0.12542 0.14851 0.15412 0.15687 0.16000 0.16000 0.16000 0.16008 0.16034 0.16064 0.16141 0.18427 0.18921 0.22032 0.22446 0.22778 0.24366 0.24753 0.24895 0.24917 0.24988 0.24997 0.25000 0.25000 0.25003 0.25024 0.25490 0.26449 0.27106 0.30710 0.30816 0.32055 0.32672 0.33128 0.33320 0.33338 0.34321 0.34337 0.34346 0.34356 0.34439 0.34445 0.35813 0.35878 0.35898 0.35947 0.35970 0.35977 0.36012 0.36014 0.36110 0.36755 0.37238 0.39095 0.40699 0.40749 0.44974 0.45132 0.47460 0.48531 0.49568 0.50629 0.51173 0.51428 0.51536 0.53496 0.54098 0.60812 0.85387 0.91222 0.91905 0.92312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.63898291D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175843 0.00000230 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000204 0.00000096 0.00000096</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">2.43128 2.43126 2.67045 2.78898 2.67046 2.78898 2.37286 2.37286 2.76568 2.75061 2.55680 2.76570 2.75061 2.55682 2.68772 2.61742 1.94307 2.68768 2.61740 1.94306 2.92617 2.07414 2.06628 2.06893 2.07068 2.92615 2.07414 2.06627 2.06892 2.07069 2.64736 2.86657 2.64738 2.86657 2.74787 2.74792 2.08559 2.08482 2.07743 2.08559 2.08482 2.07743 1.99830 1.99830 2.46131 2.42082 2.46136 2.42073 2.20388 1.98405 2.02147 2.20373 1.98414 2.02152 2.04750 2.02074 2.05890 2.08413 2.02375 2.02581 2.05342 2.07829 2.07836 2.00583 2.04752 2.02073 2.05887 2.08413 2.02377 2.02576 2.05347 2.07831 2.07833 2.00583 2.18176 2.01139 2.08916 2.18195 2.01123 2.08915 2.19071 1.98392 2.10127 2.19044 1.98414 2.10142 2.09401 2.10846 2.08015 2.09382 2.10839 2.08011 2.16482 1.88042 2.23788 2.16486 1.88047 2.23782 1.93074 1.92986 1.82760 1.90294 1.93529 1.93691 1.93070 1.92990 1.82760 1.90294 1.93530 1.93690 -0.04668 3.10579 1.09273 -1.01719 -3.10456 -0.04529 3.10375 1.09286 -1.01706 -3.10444 -0.51164 1.98047 -1.94411 0.53103 -0.71786 2.46879 -2.65015 0.53650 -0.51155 1.98061 -1.94406 0.53109 -0.71788 2.46856 -2.65006 0.53638 -0.88088 2.39049 2.68405 -0.32777 -2.99875 0.15431 -0.28835 2.86471 -0.87945 2.39101 2.68548 -0.32725 -2.99653 0.15293 -0.28612 2.86334 2.60922 0.00110 -0.01300 -2.62111 2.60924 0.00114 -0.01294 -2.62104 -0.00409 3.00062 3.09058 -0.18789 -0.02777 -3.13345 -3.12687 0.05064 -0.00533 2.99842 3.08955 -0.18988 -0.03404 -3.13127 -3.13335 0.05261 0.05577 -3.12205 -2.96341 0.14196 0.06312 -3.12321 -2.95687 0.13999</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">-0.00004 0.00002 0.00009 -0.00007 0.00007 -0.00007 0.00020 0.00019 0.00017 0.00018 0.00024 0.00015 0.00018 0.00020 0.00015 0.00021 0.00012 0.00021 0.00023 0.00014 0.00017 0.00001 0.00002 0.00003 0.00004 0.00018 0.00001 0.00004 0.00004 0.00002 -0.00003 -0.00005 -0.00012 -0.00004 0.00013 0.00011 0.00004 0.00002 0.00001 0.00003 0.00002 0.00000 0.00007 0.00007 -0.00001 -0.00001 -0.00005 0.00004 -0.00021 0.00013 0.00006 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00020 -0.00023 0.00002 0.00000 -0.00003 0.00002 -0.00009 0.00010 0.00000 0.00020 -0.00016 -0.00004 0.00002 -0.00002 -0.00001 0.00009 -0.00009 0.00001 -0.00003 0.00006 -0.00004 -0.00007 0.00002 0.00005 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00005 -0.00009 0.00004 0.00006 0.00003 -0.00003 0.00003 0.00004 0.00006 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00006 0.00002 0.00010 0.00006 0.00011 -0.00003 0.00008 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00004 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00010 0.00008 -0.00012 0.00007 0.00008 0.00013 0.00004 0.00009 0.00009 -0.00010 0.00012 -0.00006 0.00013 -0.00006 0.00010 -0.00009 -0.00014 0.00006 -0.00015 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00009 0.00010 -0.00023 -0.00005 -0.00024 -0.00005 0.00009 0.00009 0.00009 0.00008 0.00007 0.00007 0.00007 0.00006 0.00033 0.00024 0.00001 0.00035 0.00023 0.00003 0.00011 0.00000 0.00002 0.00000 0.00006 0.00013 0.00000 0.00003 0.00000 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 0.00002 0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00003 0.00013 0.00013 -0.00006 0.00025 -0.00011 0.00035 -0.00064 -0.00013 -0.00007 -0.00047 -0.00021 -0.00011 0.00003 0.00006 0.00000 0.00002 -0.00005 0.00011 -0.00004 0.00013 -0.00014 -0.00003 0.00001 0.00006 0.00002 0.00002 -0.00006 0.00015 -0.00009 0.00012 -0.00011 -0.00003 0.00016 -0.00025 0.00007 0.00001 -0.00011 0.00008 -0.00009 0.00011 0.00000 0.00016 -0.00009 -0.00014 -0.00009 0.00000 -0.00004 0.00008 0.00004 0.00000 0.00007 0.00013 -0.00016 0.00003 0.00008 -0.00011 0.00005 -0.00002 0.00001 -0.00018 0.00015 0.00000 0.00009 -0.00006 0.00000 -0.00017 0.00014 0.00001 0.00146 -0.00070 -0.00294 -0.00274 -0.00273 -0.00016 0.00159 -0.00292 -0.00272 -0.00271 -0.00041 -0.00038 0.00015 0.00019 0.00057 0.00102 0.00022 0.00068 -0.00054 -0.00055 0.00011 0.00014 0.00061 0.00120 0.00014 0.00072 -0.00156 -0.00176 0.00077 0.00056 0.00339 0.00111 0.00101 -0.00128 -0.00257 -0.00198 -0.00039 0.00019 0.00084 0.00269 -0.00140 0.00045 -0.00011 -0.00002 -0.00001 0.00007 -0.00013 -0.00006 -0.00007 0.00000 -0.00003 -0.00065 -0.00051 -0.00113 -0.00306 0.00088 -0.00263 0.00130 0.00104 0.00126 0.00043 0.00065 0.00246 -0.00101 0.00302 -0.00046 0.00310 -0.00088 0.00292 -0.00106 -0.00332 0.00018 -0.00280 0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">-0.00014 -0.00014 0.00032 -0.00009 0.00032 -0.00009 0.00004 0.00004 0.00025 0.00030 0.00029 0.00024 0.00029 0.00028 -0.00016 0.00002 0.00016 -0.00014 0.00004 0.00016 0.00017 0.00003 0.00001 0.00005 -0.00001 0.00019 0.00002 0.00002 0.00005 -0.00001 -0.00007 -0.00002 -0.00010 -0.00003 0.00018 0.00018 0.00005 0.00000 0.00004 0.00005 0.00000 0.00004 0.00000 0.00000 -0.00036 -0.00060 -0.00037 -0.00055 0.00013 0.00054 0.00012 0.00020 0.00044 0.00002 0.00019 -0.00019 0.00009 0.00007 -0.00011 -0.00029 0.00008 0.00012 0.00021 -0.00011 0.00018 -0.00018 0.00010 0.00007 -0.00012 -0.00028 0.00008 0.00011 0.00020 -0.00010 0.00014 -0.00013 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00010 0.00015 -0.00013 0.00006 0.00020 -0.00026 0.00004 0.00024 -0.00024 0.00006 -0.00015 -0.00002 0.00015 -0.00017 -0.00003 0.00021 -0.00004 0.00016 0.00002 0.00001 -0.00020 0.00005 -0.00006 0.00018 0.00002 0.00001 -0.00020 0.00005 -0.00140 -0.00014 0.00523 0.00514 0.00498 -0.00019 -0.00166 0.00522 0.00513 0.00497 0.00134 0.00112 -0.00071 -0.00121 -0.00127 -0.00171 0.00051 0.00008 0.00126 0.00103 -0.00069 -0.00118 -0.00122 -0.00137 0.00046 0.00031 0.00235 0.00154 0.00015 -0.00066 -0.00253 -0.00120 -0.00021 0.00113 0.00132 0.00070 -0.00048 -0.00110 -0.00102 -0.00257 0.00090 -0.00065 0.00022 -0.00020 0.00016 -0.00026 0.00022 -0.00018 0.00016 -0.00025 -0.00027 0.00038 0.00018 0.00083 -0.00006 0.00039 -0.00047 -0.00002 0.00030 0.00115 0.00046 0.00130 0.00094 -0.00035 0.00080 -0.00049 0.00014 -0.00030 -0.00061 -0.00105 -0.00131 0.00001 -0.00190 -0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">-0.00005 -0.00004 0.00009 -0.00014 0.00008 -0.00014 0.00013 0.00013 0.00034 0.00038 0.00036 0.00031 0.00037 0.00034 0.00017 0.00025 0.00017 0.00021 0.00027 0.00019 0.00028 0.00003 0.00004 0.00005 0.00005 0.00032 0.00002 0.00006 0.00006 0.00004 -0.00009 -0.00004 -0.00014 -0.00005 0.00024 0.00020 0.00006 0.00004 0.00001 0.00006 0.00004 0.00001 0.00013 0.00013 -0.00043 -0.00036 -0.00048 -0.00020 -0.00051 0.00041 0.00004 -0.00027 0.00023 -0.00009 0.00021 -0.00014 0.00009 0.00009 -0.00017 -0.00018 0.00004 0.00025 0.00007 -0.00014 0.00019 -0.00012 0.00013 0.00008 -0.00018 -0.00013 -0.00001 0.00023 0.00009 -0.00014 0.00030 -0.00038 0.00008 0.00001 -0.00013 0.00010 -0.00008 0.00009 0.00010 0.00031 -0.00022 -0.00008 0.00011 -0.00026 0.00000 0.00032 -0.00019 0.00005 -0.00008 0.00011 -0.00002 -0.00014 0.00005 0.00009 0.00001 0.00014 0.00003 -0.00017 -0.00005 0.00005 0.00003 0.00012 0.00003 -0.00016 -0.00006 0.00006 0.00006 -0.00084 0.00229 0.00240 0.00225 -0.00035 -0.00008 0.00230 0.00241 0.00226 0.00093 0.00074 -0.00055 -0.00102 -0.00071 -0.00069 0.00074 0.00076 0.00072 0.00048 -0.00058 -0.00104 -0.00061 -0.00017 0.00060 0.00103 0.00079 -0.00022 0.00091 -0.00010 0.00086 -0.00009 0.00080 -0.00014 -0.00124 -0.00128 -0.00087 -0.00091 -0.00018 0.00012 -0.00049 -0.00020 0.00011 -0.00022 0.00015 -0.00018 0.00009 -0.00025 0.00009 -0.00025 -0.00030 -0.00027 -0.00033 -0.00030 -0.00312 0.00127 -0.00311 0.00128 0.00134 0.00241 0.00088 0.00195 0.00340 -0.00136 0.00382 -0.00095 0.00324 -0.00118 0.00231 -0.00211 -0.00463 0.00019 -0.00470 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">2.43122 2.43122 2.67054 2.78884 2.67055 2.78884 2.37298 2.37298 2.76602 2.75099 2.55716 2.76601 2.75098 2.55715 2.68789 2.61767 1.94325 2.68790 2.61767 1.94325 2.92645 2.07416 2.06632 2.06898 2.07073 2.92647 2.07416 2.06633 2.06898 2.07073 2.64727 2.86654 2.64724 2.86653 2.74811 2.74812 2.08565 2.08485 2.07744 2.08565 2.08485 2.07744 1.99844 1.99844 2.46088 2.42046 2.46087 2.42053 2.20337 1.98445 2.02151 2.20346 1.98437 2.02142 2.04771 2.02060 2.05899 2.08422 2.02359 2.02563 2.05346 2.07854 2.07843 2.00569 2.04772 2.02061 2.05900 2.08422 2.02358 2.02564 2.05346 2.07854 2.07843 2.00569 2.18206 2.01101 2.08924 2.18196 2.01110 2.08925 2.19063 1.98401 2.10137 2.19075 1.98392 2.10134 2.09412 2.10820 2.08015 2.09414 2.10820 2.08016 2.16474 1.88053 2.23787 2.16472 1.88052 2.23792 1.93075 1.93000 1.82763 1.90277 1.93524 1.93696 1.93073 1.93002 1.82763 1.90277 1.93524 1.93696 -0.04662 3.10495 1.09502 -1.01479 -3.10231 -0.04565 3.10368 1.09516 -1.01465 -3.10218 -0.51071 1.98121 -1.94467 0.53001 -0.71857 2.46811 -2.64941 0.53726 -0.51084 1.98109 -1.94464 0.53005 -0.71849 2.46839 -2.64947 0.53741 -0.88009 2.39027 2.68496 -0.32786 -2.99790 0.15422 -0.28755 2.86456 -0.88069 2.38973 2.68461 -0.32815 -2.99671 0.15304 -0.28661 2.86314 2.60933 0.00089 -0.01285 -2.62130 2.60932 0.00089 -0.01285 -2.62129 -0.00439 3.00036 3.09025 -0.18819 -0.03089 -3.13218 -3.12998 0.05192 -0.00399 3.00083 3.09044 -0.18793 -0.03063 -3.13263 -3.12953 0.05166 0.05901 -3.12323 -2.96110 0.13985 0.05849 -3.12302 -2.96157 0.14011</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">0.000236 0.000082 0.007655 0.001758</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">-3.997523e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 21 23 22 24 21 22 11 12 15 13 14 16 17 21 33 18 22 34 12 25 26 27 28 14 29 30 31 32 18 19 17 20 19 20 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2866 1.2866 1.4131 1.4759 1.4131 1.4759 1.2557 1.2557 1.4635 1.4556 1.353 1.4635 1.4556 1.353 1.4223 1.3851 1.0282 1.4223 1.3851 1.0282 1.5485 1.0976 1.0934 1.0948 1.0958 1.5485 1.0976 1.0934 1.0948 1.0958 1.4009 1.5169 1.4009 1.5169 1.4541 1.4541 1.1036 1.1032 1.0993 1.1036 1.1032 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">21 22 11 12 13 14 17 17 21 18 18 22 7 7 12 12 25 7 7 11 11 27 8 8 14 14 29 8 8 13 13 31 7 7 18 8 8 17 9 9 16 10 10 15 1 1 15 2 2 16 3 3 5 4 4 6 3 3 3 35 35 36 4 4 4 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 7 7 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">23 24 15 15 16 16 21 33 33 22 34 34 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 18 19 19 17 20 20 16 19 19 15 20 20 15 17 17 16 18 18 5 9 9 6 10 10 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">114.4943 114.4944 141.0227 138.7029 141.0254 138.6976 126.2732 113.6774 115.8215 126.2643 113.6831 115.8243 117.313 115.7796 117.9666 119.412 115.9525 116.0704 117.6524 119.0773 119.0811 114.9255 117.3144 115.7792 117.9646 119.412 115.9532 116.0677 117.6554 119.0782 119.0798 114.9255 125.0058 115.2444 119.7002 125.0163 115.2351 119.6994 125.5185 113.6704 120.3938 125.5029 113.6831 120.4025 119.978 120.8056 119.1839 119.9671 120.802 119.1813 124.0353 107.7401 128.2212 124.0374 107.7431 128.2178 110.6231 110.573 104.7137 109.0303 110.8841 110.9767 110.6211 110.5753 104.714 109.0302 110.8843 110.9762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">23 23 21 21 21 24 24 22 22 22 15 15 15 15 11 11 12 12 16 16 16 16 13 13 14 14 21 21 33 33 17 17 33 33 22 22 34 34 18 18 34 34 25 25 26 26 29 29 30 30 7 7 19 19 7 7 18 18 8 8 20 20 8 8 17 17 9 9 16 16 10 10 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">21 21 23 23 23 22 22 24 24 24 11 11 12 12 15 15 15 15 13 13 14 14 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">5 9 35 36 37 6 10 38 39 40 25 26 27 28 18 19 18 19 29 30 31 32 17 20 17 20 16 19 16 19 3 5 3 5 15 20 15 20 4 6 4 6 27 28 27 28 31 32 31 32 10 20 10 20 1 17 1 17 9 19 9 19 2 18 2 18 1 15 1 15 2 16 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-2.6744 177.9486 62.6087 -58.2805 -177.8779 -2.5952 177.832 62.616 -58.2732 -177.8713 -29.3151 113.4726 -111.3895 30.4259 -41.1304 141.4515 -151.8425 30.7394 -29.3099 113.4806 -111.3864 30.4293 -41.1317 141.4379 -151.8374 30.7322 -50.4705 136.9649 153.7849 -18.7796 -171.8159 8.8412 -16.5214 164.1357 -50.3888 136.995 153.8664 -18.7499 -171.6886 8.762 -16.3933 164.0572 149.4973 0.0632 -0.7447 -150.1788 149.4982 0.0651 -0.7415 -150.1746 -0.2342 171.9231 177.0773 -10.7654 -1.5912 -179.5333 -179.1567 2.9012 -0.3057 171.7966 177.0184 -10.8794 -1.9501 -179.4085 -179.5274 3.0142 3.1952 -178.8802 -169.7908 8.1338 3.6168 -178.9467 -169.416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.0420"
                                 y3="2.4493"
                                 z3="-0.3356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0418"
                                 y3="-2.4493"
                                 z3="-0.3359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.8303" y3="0.7244" z3="0.4663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.8304"
                                 y3="-0.7242"
                                 z3="0.4664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.1154" y3="0.4195" z3="1.9623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.1158"
                                 y3="-0.4189"
                                 z3="1.9625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.6575"
                                 y3="2.2833"
                                 z3="-0.3353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.6574"
                                 y3="-2.2835"
                                 z3="-0.3350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.7715"
                                 y3="0.3569"
                                 z3="-0.3350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.7715"
                                 y3="-0.3570"
                                 z3="-0.3348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7251"
                                 y3="2.4018"
                                 z3="-1.3244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4705"
                                 y3="3.1979"
                                 z3="-1.4582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7253"
                                 y3="-2.4024"
                                 z3="-1.3237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4706"
                                 y3="-3.1984"
                                 z3="-1.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.9247"
                                 y3="1.1285"
                                 z3="-0.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9247"
                                 y3="-1.1286"
                                 z3="-0.3357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.4238"
                                 y3="0.1166"
                                 z3="-0.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.4236"
                                 y3="-0.1166"
                                 z3="-0.3354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.5535"
                                 y3="1.3207"
                                 z3="-0.3361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.5534"
                                 y3="-1.3208"
                                 z3="-0.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5273"
                                 y3="0.4921"
                                 z3="0.8087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5274"
                                 y3="-0.4918"
                                 z3="0.8088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.7432"
                                 y3="0.8880"
                                 z3="1.5575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.7434"
                                 y3="-0.8876"
                                 z3="1.5574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8674"
                                 y3="1.6101"
                                 z3="-2.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6075"
                                 y3="2.8905"
                                 z3="-0.9389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4846"
                                 y3="4.2370"
                                 z3="-1.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7702"
                                 y3="2.9063"
                                 z3="-2.2283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8679"
                                 y3="-1.6108"
                                 z3="-2.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6076"
                                 y3="-2.8910"
                                 z3="-0.9378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.4845"
                                 y3="-4.2374"
                                 z3="-1.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.7705"
                                 y3="-2.9069"
                                 z3="-2.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.2104"
                                 y3="0.5572"
                                 z3="-1.2293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.2099"
                                 y3="-0.5583"
                                 z3="-1.2289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7724"
                                 y3="-0.0210"
                                 z3="2.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.4560"
                                 y3="1.7517"
                                 z3="2.1648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.7392"
                                 y3="1.0657"
                                 z3="1.1434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.7729"
                                 y3="0.0216"
                                 z3="2.1652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.4563"
                                 y3="-1.7511"
                                 z3="2.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.7393"
                                 y3="-1.0654"
                                 z3="1.1430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.1729999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.323392 0.000000 4.239049 6.722905 0.000000 6.723049 4.239475 9.768703 0.000000 3.701273 5.549239 2.296054 8.165874 0.000000 5.549337 3.702248 8.166165 2.295948 6.287350 0.000000 2.704599 4.772483 6.720438 4.444668 5.615451 3.835154 0.000000 4.772642 2.704288 4.444867 6.720506 3.835304 5.615931 5.643069 0.000000 2.714647 4.734556 2.239597 7.720097 2.323741 6.367156 4.829809 2.865821 0.000000 4.734776 2.714698 7.720010 2.239604 6.366727 2.323782 2.865690 4.829757 5.588784 0.000000 3.895000 5.229130 7.943824 4.172664 6.988802 4.348874 1.460182 6.491321 5.947532 2.931286 0.000000 2.851892 5.773579 7.037186 5.511432 6.360016 5.243038 1.460263 6.410233 5.227564 3.948663 1.491878 0.000000 5.229611 3.894739 4.172769 7.944143 4.348919 6.989409 6.491660 1.460163 2.931450 5.947806 7.265480 6.999013 0.000000 5.774021 2.851621 5.511599 7.037502 5.243183 6.360696 6.410447 1.460271 3.948791 5.227798 6.998850 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3913153 0.1472716 0.1263985</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.9996 -137.2712 -136.9556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.6667 0.0068 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.7426 -11.5291 -11.2134 -10.6667 0.0068 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0628 -0.0133 -34.2591 0.0019 0.0011 45.4432 0.0173 0.0014 -15.3244 26.2360</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6051.0047 -2339.9140 -1092.0608 164.4052 0.1449 -149.6025 -0.0385 0.0474 -0.0092 -1584.5612 -1342.3188 -559.7445 0.0291 0.0374 27.0279</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.880079"
                                 y3="2.586964"
                                 z3="-0.483588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.879866"
                                 y3="-2.587073"
                                 z3="-0.488736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.918247"
                                 y3="1.02727"
                                 z3="0.428041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.91802"
                                 y3="-1.0271"
                                 z3="0.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.730522"
                                 y3="-0.805613"
                                 z3="1.316747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.730941"
                                 y3="0.808003"
                                 z3="1.312766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.820233"
                                 y3="2.128192"
                                 z3="-0.515183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.820281"
                                 y3="-2.128845"
                                 z3="-0.514535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.790051"
                                 y3="0.702937"
                                 z3="-0.260272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.790027"
                                 y3="-0.703056"
                                 z3="-0.261519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.061214"
                                 y3="2.5633"
                                 z3="-1.157514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.805648"
                                 y3="3.466778"
                                 z3="-1.086696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.060817"
                                 y3="-2.564203"
                                 z3="-1.157575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.805132"
                                 y3="-3.467439"
                                 z3="-1.086016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.004054"
                                 y3="1.052963"
                                 z3="-0.423845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.00425"
                                 y3="-1.053526"
                                 z3="-0.422809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.434595"
                                 y3="0.27459"
                                 z3="-0.306517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.434449"
                                 y3="-0.275091"
                                 z3="-0.307153">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.479551"
                                 y3="1.367668"
                                 z3="-0.393182">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-0.479324"
                                 y3="-1.368316"
                                 z3="-0.391507">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.780079"
                                 y3="0.201557"
                                 z3="0.568524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.780656"
                                 y3="-0.199796"
                                 z3="0.5654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.056683"
                                 y3="0.651723"
                                 z3="1.288918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.055948"
                                 y3="-0.651284"
                                 z3="1.289126">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.314357"
                                 y3="2.10867"
                                 z3="-2.123912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.90153"
                                 y3="2.758118"
                                 z3="-0.485575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.785948"
                                 y3="4.295238"
                                 z3="-0.371213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.212173"
                                 y3="3.625938"
                                 z3="-1.993963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.313485"
                                 y3="-2.109694"
                                 z3="-2.124155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.901477"
                                 y3="-2.759157"
                                 z3="-0.486114">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.785649"
                                 y3="-4.295845"
                                 z3="-0.370468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.211161"
                                 y3="-3.626555"
                                 z3="-1.992976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.930711"
                                 y3="1.665013"
                                 z3="-0.594756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.930649"
                                 y3="-1.665704"
                                 z3="-0.59435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.420946"
                                 y3="-0.358173"
                                 z3="1.033077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.761292"
                                 y3="0.669054"
                                 z3="2.351734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.825422"
                                 y3="1.409764"
                                 z3="1.081698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.421727"
                                 y3="0.357661"
                                 z3="1.031695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.759378"
                                 y3="-0.666158"
                                 z3="2.35165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.823986"
                                 y3="-1.410673"
                                 z3="1.084251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.1729999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.465171 0.000000 4.423858 6.893625 0.000000 6.892739 4.424936 10.048512 0.000000 4.782866 5.262038 2.357955 8.696938 0.000000 5.258621 4.785455 8.697084 2.357987 7.633950 0.000000 2.739189 4.808193 6.892664 4.521192 6.540188 2.955520 0.000000 4.808720 2.738874 4.521825 6.892485 2.958641 6.540655 5.601403 0.000000 2.692104 4.934029 2.260130 7.929734 2.376383 6.708861 4.832293 3.004012 0.000000 4.933885 2.692558 7.930134 2.260173 6.709620 2.376340 3.003466 4.832374 5.754484 0.000000 3.998565 5.633107 8.279201 4.341844 7.974912 3.103528 1.463537 6.801371 6.205102 3.397857 0.000000 2.889800 6.153352 7.311388 5.672318 7.394528 4.066111 1.455559 6.692214 5.426071 4.363191 1.548461 0.000000 5.634217 3.997105 4.343145 8.278745 3.108604 7.975107 6.801169 1.463545 3.398922 6.204769 7.985647 7.749854 0.000000 6.154221 2.888079 5.673294 7.310770 4.070100 7.394705 6.691802 1.455560 4.363938 5.425597 7.749597 7.817998 1.548451 0.000000 2.430367 3.642732 5.983312 4.513416 5.375888 3.242181 1.353000 4.255467 3.813726 2.509911 2.655427 2.628389 5.490485 5.363211 0.000000 3.643114 2.430227 4.513650 5.983088 3.243466 5.375830 4.255534 1.353008 2.510112 3.813841 5.490831 5.363713 2.655465 2.628352 2.910426 0.000000 2.384516 3.684976 3.638947 6.526039 3.012159 5.439611 3.751438 2.443056 1.422280 4.336502 5.116120 4.614967 3.380480 3.840273 2.562546 1.400933 0.000000 3.685041 2.384490 6.526363 3.638790 5.440168 3.011828 2.442924 3.751357 4.336489 1.422262 3.380228 3.840190 5.115727 4.614390 1.400923 2.562536 2.921226 0.000000 1.286576 4.182956 4.526842 5.961756 4.267999 4.577306 2.425343 3.746717 2.407892 3.872386 3.814546 3.179522 4.765170 5.061170 1.516926 2.477573 1.454111 2.523778 0.000000 4.183383 1.286567 5.961901 4.526538 4.577943 4.267778 3.746853 2.425227 3.872483 2.408074 4.765557 5.061676 3.814394 3.179213 2.477697 1.516926 2.523776 1.454139 2.899147 0.000000 3.899630 5.532571 1.413140 8.785577 1.255661 7.572127 6.020785 3.231810 1.385078 6.683831 7.440453 6.678456 3.338590 4.483241 4.959599 3.203623 2.504462 5.308984 3.630176 4.639900 0.000000 5.530720 3.901907 8.786096 1.413149 7.572934 1.255662 3.229620 6.021461 6.683626 1.385067 3.334776 4.480385 7.440754 6.678749 3.202738 4.959913 5.308872 2.504338 4.639525 3.630414 7.571382 0.000000 5.803806 7.859106 1.475866 11.135719 2.745110 9.788900 8.214655 5.378763 3.615729 9.083147 9.631988 8.682415 5.030181 6.378361 7.276576 5.600443 4.904216 7.715147 5.869109 7.044414 2.429926 9.900596 0.000000 7.857305 5.805162 11.135168 1.475864 9.787726 2.745130 5.377945 8.214096 9.082194 3.615719 5.028721 6.377148 9.631252 8.681510 5.600032 7.275914 7.714373 4.903864 7.044081 5.868339 9.899194 2.429933 12.182514 0.000000 4.529097 5.536294 8.686637 4.349197 8.364299 3.698112 2.195631 6.849170 6.535521 3.413097 1.097586 2.279578 7.963190 7.640640 3.056508 5.616369 5.405489 3.537935 4.235357 4.809166 7.824150 3.574752 10.079012 5.175181 0.000000 4.784672 6.140157 9.034324 4.024326 8.613754 2.658210 2.174737 7.524784 7.003698 3.642164 1.093429 2.292655 8.789367 8.466645 3.362548 6.212829 5.888481 3.913909 4.597365 5.361698 8.164206 3.141403 10.332073 4.406257 1.857606 0.000000 3.168364 6.942695 7.500977 6.226992 7.700606 4.333543 2.172094 7.368465 5.818652 5.099329 2.290018 1.094829 8.435724 8.582888 3.335637 6.033005 5.151863 4.584274 3.701842 5.812360 6.972948 5.006140 8.805572 6.742233 3.192032 2.617538 0.000000 2.781766 6.401378 7.085283 6.422501 7.418199 5.021893 2.190838 6.670983 5.250469 4.922517 2.290807 1.095754 7.568080 7.761733 3.021388 5.410956 4.591774 4.255909 3.244105 5.295990 6.573836 5.271023 8.512317 7.248135 2.595797 3.203278 1.846754 0.000000 5.538188 4.526221 4.350806 8.685715 3.703290 8.363571 6.848616 2.195654 3.414519 6.534593 7.962918 7.640608 1.097586 2.279546 5.615567 3.056572 3.538198 5.404641 4.808274 4.235222 3.579121 7.823570 5.176835 10.077883 7.856391 8.856466 8.372585 7.307257 0.000000 6.140836 4.784439 4.025734 9.034302 2.663807 8.614779 7.524959 2.174737 3.643126 7.003873 8.789676 8.467246 1.093425 2.292643 6.212920 3.362605 3.914254 5.888525 5.361800 4.597261 3.145286 8.165243 4.407919 10.331744 8.856997 9.556530 9.062257 8.318202 1.857610 0.000000 6.943048 3.168416 6.227868 7.500729 4.337159 7.701643 7.368282 2.172060 5.099881 5.818661 8.435603 8.583048 2.290016 1.094826 6.032830 3.335559 4.584343 5.151650 5.812210 3.701482 5.008600 6.974039 6.743420 8.804983 8.372720 9.061769 9.303925 8.624229 3.192014 2.617539 0.000000 6.402788 2.777707 6.423543 7.084045 5.025849 7.417386 6.670108 2.190879 4.923379 5.249219 7.567397 7.761305 2.290789 1.095763 5.409921 3.021377 4.255937 4.590595 5.294985 3.243777 5.273999 6.573143 7.249384 8.510894 7.306865 8.317206 8.623665 7.646647 2.595735 3.203251 1.846758 0.000000 2.251098 5.710689 2.324464 8.360351 3.224521 6.982171 4.774132 3.953840 1.028230 6.200455 6.084963 5.091312 4.268485 5.277341 3.985749 3.336356 2.062698 4.785535 2.477344 4.568450 2.053376 7.061581 3.787702 9.469651 6.444844 6.919994 5.405084 4.792337 4.090721 4.530726 6.073986 5.736948 0.000000 5.711313 2.250731 8.360776 2.324229 6.983069 3.224405 3.953851 4.774119 6.200683 1.028223 4.268334 5.277348 6.084586 5.090737 3.336464 3.985928 4.785702 2.062741 4.568510 2.477616 7.062069 2.053392 9.470444 3.787351 4.090561 4.530413 6.073958 5.737033 6.444117 6.919921 5.404742 4.791209 6.741604 0.000000 6.455642 7.783686 2.131578 11.374801 2.742090 10.222476 8.746209 5.166866 3.997763 9.307898 10.160958 9.316681 4.577772 5.955152 7.697049 5.651878 5.201788 7.969339 6.349246 7.117834 2.739212 10.213545 1.103645 12.482963 10.527489 10.889036 9.538312 9.126918 4.763639 3.797419 6.241889 6.854282 4.350272 9.581779 0.000000 5.961851 7.923106 2.130642 10.983012 2.714750 9.549934 8.235765 5.619191 3.956260 9.046372 9.681921 8.769757 5.482862 6.676819 7.322645 5.770166 5.093349 7.729152 5.993280 7.114881 2.706214 9.746521 1.103238 11.938157 10.221120 10.285166 8.804799 8.732552 5.809198 4.823373 6.918551 7.617904 4.205464 9.469971 1.796997 0.000000 6.259634 8.821135 2.052044 12.011430 3.813338 10.576025 8.821197 6.334126 4.310998 9.936051 10.202465 9.133926 5.914306 7.327306 7.980894 6.497491 5.681266 8.543601 6.515145 7.952822 3.316206 10.739932 1.099330 13.046863 10.657369 10.924372 9.197424 8.886735 5.915893 5.327982 7.749972 8.144818 4.247873 10.365740 1.814268 1.814942 0.000000 7.783460 6.457198 11.375755 2.131551 10.222652 2.742652 5.167336 8.746671 9.308343 3.998346 4.577175 5.955030 10.161143 9.316507 5.652718 7.697543 7.969913 5.202483 7.118850 6.349540 10.213509 2.739242 12.484525 1.103646 4.762315 3.796800 6.242044 6.853882 10.527183 10.889759 9.538459 9.125985 9.582412 4.350363 12.862608 12.258280 13.288957 0.000000 7.918571 5.963837 10.980877 2.130669 9.547181 2.714220 5.616403 8.234422 9.043743 3.955637 5.479391 6.673482 9.680552 8.768497 5.768176 7.320816 7.726843 5.091874 7.113001 5.991403 9.743394 2.706201 11.936729 1.103237 5.805898 4.819451 6.915026 7.614691 10.219270 10.284245 8.804090 8.730873 9.467487 4.204726 12.255358 11.597786 12.817934 1.796995 0.000000 8.819968 6.260253 12.010588 2.052046 10.574392 3.813354 6.333979 8.820161 9.935028 4.310991 5.914087 7.327091 10.201261 9.132470 6.497343 7.979978 8.542745 5.680903 7.952587 6.514168 10.738317 3.316215 13.046340 1.099331 5.915707 5.327656 7.749686 8.144648 10.656022 10.923370 9.195990 8.884990 10.364990 4.247448 13.286783 12.818775 13.937762 1.814271 1.814936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4021508 0.1356897 0.1117506</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= 258 259 259 259 259 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 12901 LenP2D= 40241.</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= 272 RedAO= T EigKep= 1.02D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 256 258 258 258 258 MxSgAt= 40 MxSgA2= 40.</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">-1211.32115114046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.39942547618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078274335719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56120007120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161774595024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.08891159648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.472288474717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.83786260068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.748951004193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.62441996715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.786557366472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.69797391594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073553948793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.74309431144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045120395502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.78981707546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046722764012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79238771089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002570635432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79269429988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306588991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79276641150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072111624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79276957127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003159761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79277475503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005183767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79283967713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064922098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79283980725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79283995146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79284008798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79284011858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79284012302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79284012311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79284012312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.79284012319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-1211.79284012</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">1.208676638692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.135954573319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.565763111251e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699680218.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244390 IEndB=      244390 NGot=  2818572288 MDV=  2129065143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129065143 LenY=  2128990718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.93315353e-04 -1.05745980e-03 -2.93640770e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 8 8 7 7 7 7 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">0.023983249 0.051652244 -0.002415851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024090492 -0.051828342 -0.002400063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014840601 0.001989323 -0.029149503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014775966 -0.001991243 -0.029235516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014397518 -0.004310692 0.036365710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014415667 0.004333942 0.036353546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130432 -0.013298332 0.008233491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001133343 0.013341044 0.008226044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040334749 0.004217784 -0.012839313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040050800 -0.004165781 -0.012707327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027349926 0.007857676 -0.003565264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007109407 0.028645730 -0.003628984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027341084 -0.007806758 -0.003609191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007079327 -0.028642644 -0.003598908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027206468 0.014632793 0.007525634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027061200 -0.014499885 0.007592199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025489958 0.033223651 0.004105772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025227103 -0.033438386 0.004135857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006489998 -0.047183927 0.007256875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006537897 0.047383100 0.007161502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007376000 0.001141032 -0.016252328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007318197 -0.001160384 -0.016185038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012976632 0.002962048 0.012377897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013051469 -0.002942996 0.012336933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004500838 -0.007781616 -0.003742096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010839231 0.002347788 -0.002323777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984050 0.009825418 -0.003166126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006753634 0.001422145 -0.006234175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004493263 0.007723059 -0.003704492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010823882 -0.002354087 -0.002322584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002986901 -0.009821922 -0.003174677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006750859 -0.001425198 -0.006247272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008486840 0.005080388 0.000113040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008560555 -0.005106666 -0.000034461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969053 -0.003242870 0.007051648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983783 0.002579025 0.006878001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613832 0.000526338 -0.006601768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970421 0.003261564 0.007087129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987192 -0.002607308 0.006915979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002597382 -0.000537054 -0.006578547</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051828342</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016371745</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86018872131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86028106173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092340421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86027338025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007681476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86028160640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008226142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030304461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021438218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86029980790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003236712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030348115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003673250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030358756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030378803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030384029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030384218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030384257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030384259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030384269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1211.86030384</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.206564573382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.027416680081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.513195088012e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699680218.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244390 IEndB=      244390 NGot=  2818572288 MDV=  2129065143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129065143 LenY=  2128990718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.798313 -18.798267 -18.754387 -18.754349 -18.745493 -18.745456 -14.052268 -14.052246 -14.037971 -14.037949 -10.044072 -10.044027 -9.993262 -9.993213 -9.980169 -9.980141 -9.958203 -9.958162 -9.957522 -9.957506 -9.952661 -9.952630 -9.946914 -9.946883 -1.005227 -1.005133 -0.955694 -0.950627 -0.930963 -0.927541 -0.923194 -0.922740 -0.863599 -0.862535 -0.781244 -0.752506 -0.691227 -0.682221 -0.654193 -0.632354 -0.592711 -0.590218 -0.579329 -0.577767 -0.546305 -0.540470 -0.517458 -0.508436 -0.495906 -0.485629 -0.470433 -0.468245 -0.466914 -0.458639 -0.455074 -0.430031 -0.422596 -0.421216 -0.395247 -0.391440 -0.391029 -0.376448 -0.375609 -0.370132 -0.368374 -0.365457 -0.360100 -0.359296 -0.356643 -0.347239 -0.341370 -0.332608 -0.323923 -0.320528 -0.314144 -0.307336 -0.307208 -0.284983 -0.258445 -0.252260 -0.247500 -0.247421 -0.227582 -0.227468 -0.220125 -0.213565 -0.193629 -0.169728 -0.131026 -0.038917 -0.020201 -0.009266 0.008018 0.035292 0.038195 0.043876 0.044604 0.059805 0.061420 0.079289 0.082029 0.086122 0.090405 0.097695 0.098444 0.107144 0.107552 0.111022 0.131770 0.141403 0.151250 0.153891 0.173051 0.173581 0.176390 0.176746 0.181568 0.181903 0.185170 0.194002 0.200877 0.209598 0.212215 0.216437 0.222072 0.223443 0.229530 0.232103 0.238399 0.238951 0.245205 0.246433 0.255179 0.255588 0.265913 0.268079 0.271013 0.281319 0.282878 0.286570 0.288006 0.289595 0.301144 0.312978 0.314324 0.330960 0.336311 0.337278 0.346587 0.352127 0.353439 0.356044 0.373579 0.377896 0.379606 0.383458 0.392144 0.405498 0.418096 0.429266 0.434865 0.446403 0.446797 0.452886 0.461349 0.474854 0.487814 0.495296 0.500530 0.507188 0.521758 0.526951 0.529216 0.543932 0.550898 0.556701 0.561101 0.578994 0.591371 0.604229 0.614711 0.627148 0.657577 0.675453 0.693796 0.698633 0.708451 0.718324 0.742523 0.756694 0.762445 0.770082 0.773344 0.780511 0.795766 0.806974 0.824447 0.840216 0.842480 0.847195 0.847365 0.856670 0.859098 0.862413 0.878509 0.893091 0.902830 0.913801 0.916145 0.935730 0.949834 0.977748 0.977936 1.008286 1.022208 1.033448 1.049000 1.053292 1.066308 1.071382 1.072720 1.078839 1.094103 1.098483 1.109526 1.110535 1.119716 1.132800 1.153499 1.165044 1.177802 1.188880 1.213483 1.227571 1.241642 1.251683 1.281368 1.282089 1.382658 1.436660 1.480422 1.540255 1.679351 1.681581 1.699604 1.703748 1.733346 1.750275 22.262230 22.386385 22.388479 22.462575 22.468416 22.507861 22.507973 22.548710 22.561734 22.574965 22.596553 22.633827 22.711259 22.757877 31.482484 31.496208 31.511550 31.539686 41.511282 41.511634 41.547825 41.548197 41.556790 41.577642</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.206564573382D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7414.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T14:15:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O N N N N 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="40">-0.133699 -0.133668 -0.278124 -0.278108 -0.233694 -0.233730 -0.065708 -0.065721 -0.445672 -0.445767 -0.457818 -0.427642 -0.457806 -0.427611 0.214165 0.214128 0.040061 0.040386 -0.032411 -0.032500 0.264967 0.264942 -0.508189 -0.508185 0.235436 0.267147 0.272345 0.252003 0.235368 0.267141 0.272358 0.252026 0.321157 0.321153 0.239279 0.244986 0.231393 0.239275 0.244977 0.231358</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13253 0.85916 0.97119 0.88371 1.29916 1.06459 0.99934 0.41566 0.24223 0.38043 1.13253 0.85916 0.97116 0.88379 1.29916 1.06464 0.99934 0.41595 0.24236 0.38040 1.13238 0.85934 0.94953 0.88797 0.99869 1.20563 1.21476 0.20337 0.42401 0.42513 1.13238 0.85934 0.94953 0.88797 0.99917 1.20514 1.21476 0.20372 0.42374 0.42503 1.13251 0.85919 0.97301 0.85708 1.26954 1.04913 1.06637 0.43450 0.29048 0.33633 1.13251 0.85919 0.97300 0.85710 1.26948 1.04936 1.06624 0.43442 0.29026 0.33659 1.15913 0.83106 0.82322 0.71666 0.99327 0.97623 1.12080 0.10475 0.03406 0.33725 1.15913 0.83106 0.82318 0.71663 0.99335 0.97629 1.12073 0.10493 0.03405 0.33713 1.15908 0.83119 0.81815 0.74508 0.96983 1.05302 1.11148 0.13295 0.26834 0.36334 1.15908 0.83119 0.81813 0.74507 0.96955 1.05270 1.11212 0.13270 0.26792 0.36396 1.17431 0.81429 0.75341 0.60728 0.83930 0.86426 0.93500 0.08666 0.14470 0.18050 1.17432 0.81428 0.75671 0.59194 0.87867 0.81639 0.93943 0.10799 0.08363 0.21301 1.17431 0.81429 0.75341 0.60721 0.83938 0.86429 0.93490 0.08672 0.14474 0.18053 1.17432 0.81428 0.75673 0.59192 0.87870 0.81636 0.93940 0.10800 0.08358 0.21295 1.17436 0.81386 0.76400 0.36921 0.89063 0.89085 0.79706 -0.06603 -0.08619 0.19255 1.17436 0.81386 0.76400 0.36935 0.89059 0.89092 0.79698 -0.06613 -0.08714 0.19282 1.17419 0.81402 0.74299 0.35656 0.80959 0.91308 0.90376 -0.10009 -0.05747 0.24445 1.17419 0.81402 0.74300 0.35646 0.80954 0.91315 0.90377 -0.10056 -0.05688 0.24446 1.17450 0.81374 0.78035 0.37966 0.90746 0.86617 0.73436 0.20222 0.09663 0.20142 1.17450 0.81374 0.78039 0.37973 0.90748 0.86604 0.73439 0.20042 0.09640 0.20143 1.17452 0.81430 0.79962 0.15823 0.82020 0.82910 0.81691 0.09578 0.10593 0.13735 1.17452 0.81429 0.79960 0.15826 0.82024 0.82921 0.81679 0.09603 0.10592 0.13719 1.17437 0.81434 0.75140 0.66609 0.78207 0.96408 0.88246 0.11515 0.18850 0.15421 1.17437 0.81434 0.75140 0.66610 0.78225 0.96407 0.88228 0.11523 0.18846 0.15415 0.51179 0.24045 0.51010 0.22185 0.51150 0.23935 0.51100 0.23254 0.51179 0.24043 0.51012 0.22198 0.51151 0.23941 0.51098 0.23240 0.47673 0.16978 0.47670 0.16987 0.51121 0.25659 0.51020 0.24618 0.51344 0.25388 0.51121 0.25659 0.51019 0.24617 0.51343 0.25386</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O N N N N 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="40">-0.248011 -0.248499 -0.300814 -0.300792 -0.268153 -0.268164 -0.096423 -0.096469 -0.452446 -0.452421 -0.399695 -0.376378 -0.399758 -0.376231 0.259698 0.260393 0.198909 0.198842 -0.156516 -0.154537 0.248073 0.247947 -0.492667 -0.492655 0.247756 0.268052 0.249153 0.256451 0.247780 0.267896 0.249075 0.256617 0.353492 0.353435 0.232200 0.243629 0.232683 0.232203 0.243639 0.232705</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">-8.79918720e-04 -1.36706726e-03 -1.51981980e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0022 -0.0035 -3.8630</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.0440 -134.4665 -135.1876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4197 -0.0295 -0.0231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.5220 -9.9004 -10.6216 -10.4197 -0.0295 -0.0231</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0232 -0.0658 22.7128 0.0401 -0.0158 46.2836 -0.0536 0.0444 -7.7695 43.6724</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6794.4975 -2574.5025 -698.1827 363.8705 -0.8746 57.3317 -0.3821 -0.8338 -0.1579 -1842.4837 -1497.2380 -553.3415 -0.0931 -0.2783 120.5708</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">-1211.8603038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.619E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.362E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.2576224,-7.3607386,-7.8968838,-7.7468169,-0.0219571,-0.0171808</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N4O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0008799 -0.0013671 -1.5198198</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.8800789"
                        y3="2.58696388"
                        z3="-0.4835879">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005554 -0.000057446 -0.000210256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000068864 -0.000015746 0.000239217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000155460 -0.000030967 0.000070110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000175986 0.000104992 -0.000016866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034752 -0.000117760 0.000171326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000055675 0.000168646 0.000098242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000082731 0.000067907 0.000248573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000080491 -0.000036308 0.000302892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046983 0.000107588 -0.000194980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010114 -0.000081394 -0.000221781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000159728 -0.000051786 -0.000142565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000063519 0.000190826 -0.000082449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000156572 0.000099399 -0.000125042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000050681 -0.000210852 -0.000059998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000114465 -0.000402029 -0.000112184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000054052 0.000343380 0.000034467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000075035 -0.000236233 -0.000124972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000079875 0.000295154 0.000159514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000203451 0.000225967 0.000554268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000176566 -0.000090116 -0.000543281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000086432 -0.000096843 -0.000162368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000053008 -0.000190213 0.000166011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000104741 0.000147182 -0.000045848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000090297 -0.000128895 -0.000061835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000051745 0.000004624 -0.000005904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000026325 -0.000005650 0.000003273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000029713 0.000030717 0.000008616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000028699 0.000034951 -0.000024423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000057609 -0.000001533 -0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000044415 0.000008900 0.000010815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000023706 -0.000046674 0.000003812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000027503 -0.000019850 -0.000002239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000048746 0.000132941 0.000026833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000026628 -0.000141412 -0.000026710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000026335 -0.000026457 -0.000003113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010935 -0.000053104 0.000023931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003184 0.000010285 0.000013641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000034339 0.000023383 0.000001049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000191 0.000052091 0.000021233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003125 -0.000007666 0.000009417</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.87986566"
                        y3="-2.58707304"
                        z3="-0.48873555"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.91824732"
                        y3="1.02726987"
                        z3="0.42804121"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.9180198"
                        y3="-1.02710036"
                        z3="0.42769986"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.73052163"
                        y3="-0.80561276"
                        z3="1.31674725"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.7309408"
                        y3="0.80800311"
                        z3="1.31276647"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.82023336"
                        y3="2.12819222"
                        z3="-0.51518259"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.82028126"
                        y3="-2.12884475"
                        z3="-0.51453546"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.79005084"
                        y3="0.7029367"
                        z3="-0.26027162"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.79002739"
                        y3="-0.70305567"
                        z3="-0.26151937"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.06121394"
                        y3="2.56330046"
                        z3="-1.15751379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80564808"
                        y3="3.4667781"
                        z3="-1.08669617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06081666"
                        y3="-2.56420336"
                        z3="-1.15757522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.80513187"
                        y3="-3.46743898"
                        z3="-1.08601613"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.00405419"
                        y3="1.05296311"
                        z3="-0.42384525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.00424989"
                        y3="-1.05352589"
                        z3="-0.42280897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.43459473"
                        y3="0.27458986"
                        z3="-0.30651667"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.43444931"
                        y3="-0.27509139"
                        z3="-0.3071535"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.47955113"
                        y3="1.36766813"
                        z3="-0.39318164"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.47932387"
                        y3="-1.3683161"
                        z3="-0.39150675"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.78007949"
                        y3="0.20155651"
                        z3="0.56852379"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.78065639"
                        y3="-0.1997962"
                        z3="0.56539992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.05668288"
                        y3="0.65172257"
                        z3="1.28891775"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.05594819"
                        y3="-0.65128368"
                        z3="1.28912611"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31435674"
                        y3="2.10867046"
                        z3="-2.12391163"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.90153047"
                        y3="2.75811783"
                        z3="-0.48557515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.78594809"
                        y3="4.2952384"
                        z3="-0.37121258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.21217338"
                        y3="3.62593803"
                        z3="-1.99396337"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.31348467"
                        y3="-2.10969437"
                        z3="-2.12415493"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.90147739"
                        y3="-2.75915733"
                        z3="-0.48611381"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78564905"
                        y3="-4.29584484"
                        z3="-0.37046817"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.21116097"
                        y3="-3.62655537"
                        z3="-1.99297599"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.93071099"
                        y3="1.66501337"
                        z3="-0.59475565"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.93064917"
                        y3="-1.6657039"
                        z3="-0.59435015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.42094645"
                        y3="-0.35817332"
                        z3="1.03307663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.76129209"
                        y3="0.66905443"
                        z3="2.35173385"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.82542185"
                        y3="1.40976417"
                        z3="1.08169827"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.42172728"
                        y3="0.35766113"
                        z3="1.03169531"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.75937834"
                        y3="-0.66615761"
                        z3="2.35165017"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.82398561"
                        y3="-1.41067341"
                        z3="1.08425141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.1729999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16N4O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.88008"
                        y3="2.58696"
                        z3="-0.48359"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.87987"
                        y3="-2.58707"
                        z3="-0.48874"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.91825"
                        y3="1.02727"
                        z3="0.42804"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.91802"
                        y3="-1.0271"
                        z3="0.4277"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.73052"
                        y3="-0.80561"
                        z3="1.31675"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.73094"
                        y3="0.8080"
                        z3="1.31277"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.82023"
                        y3="2.12819"
                        z3="-0.51518"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.82028"
                        y3="-2.12885"
                        z3="-0.51454"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.79005"
                        y3="0.70294"
                        z3="-0.26027"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.79003"
                        y3="-0.70306"
                        z3="-0.26152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.06121"
                        y3="2.5633"
                        z3="-1.15751"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80565"
                        y3="3.46678"
                        z3="-1.0867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06082"
                        y3="-2.5642"
                        z3="-1.15758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.80513"
                        y3="-3.46744"
                        z3="-1.08602"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.00405"
                        y3="1.05296"
                        z3="-0.42385"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.00425"
                        y3="-1.05353"
                        z3="-0.42281"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4346"
                        y3="0.27459"
                        z3="-0.30652"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.43445"
                        y3="-0.27509"
                        z3="-0.30715"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.47955"
                        y3="1.36767"
                        z3="-0.39318"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.47932"
                        y3="-1.36832"
                        z3="-0.39151"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.78008"
                        y3="0.20156"
                        z3="0.56852"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.78066"
                        y3="-0.1998"
                        z3="0.5654"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.05668"
                        y3="0.65172"
                        z3="1.28892"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.05595"
                        y3="-0.65128"
                        z3="1.28913"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31436"
                        y3="2.10867"
                        z3="-2.12391"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.90153"
                        y3="2.75812"
                        z3="-0.48558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.78595"
                        y3="4.29524"
                        z3="-0.37121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.21217"
                        y3="3.62594"
                        z3="-1.99396"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.31349"
                        y3="-2.10969"
                        z3="-2.12416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.90148"
                        y3="-2.75916"
                        z3="-0.48611"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78565"
                        y3="-4.29584"
                        z3="-0.37047"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.21116"
                        y3="-3.62656"
                        z3="-1.99298"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.93071"
                        y3="1.66501"
                        z3="-0.59476"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.93065"
                        y3="-1.6657"
                        z3="-0.59435"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.42095"
                        y3="-0.35817"
                        z3="1.03308"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.76129"
                        y3="0.66905"
                        z3="2.35173"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.82542"
                        y3="1.40976"
                        z3="1.0817"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.42173"
                        y3="0.35766"
                        z3="1.0317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.75938"
                        y3="-0.66616"
                        z3="2.35165"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.82399"
                        y3="-1.41067"
                        z3="1.08425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 4 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.1729999999998</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/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/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-7586.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=000147892-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 16 14 14 14 14 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="40">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 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="40">0 0 0 0 0 0 2 2 2 2 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="40">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">0.000563 0.000141 0.058990 0.015092</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.137412e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2095.7967452903</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.880079"
                                 y3="2.586964"
                                 z3="-0.483588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.879866"
                                 y3="-2.587073"
                                 z3="-0.488736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.918247"
                                 y3="1.02727"
                                 z3="0.428041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.91802"
                                 y3="-1.0271"
                                 z3="0.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.730522"
                                 y3="-0.805613"
                                 z3="1.316747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.730941"
                                 y3="0.808003"
                                 z3="1.312766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.820233"
                                 y3="2.128192"
                                 z3="-0.515183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.820281"
                                 y3="-2.128845"
                                 z3="-0.514535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.790051"
                                 y3="0.702937"
                                 z3="-0.260272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.790027"
                                 y3="-0.703056"
                                 z3="-0.261519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.061214"
                                 y3="2.5633"
                                 z3="-1.157514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.805648"
                                 y3="3.466778"
                                 z3="-1.086696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.060817"
                                 y3="-2.564203"
                                 z3="-1.157575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.805132"
                                 y3="-3.467439"
                                 z3="-1.086016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.004054"
                                 y3="1.052963"
                                 z3="-0.423845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.00425"
                                 y3="-1.053526"
                                 z3="-0.422809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.434595"
                                 y3="0.27459"
                                 z3="-0.306517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.434449"
                                 y3="-0.275091"
                                 z3="-0.307153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.479551"
                                 y3="1.367668"
                                 z3="-0.393182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.479324"
                                 y3="-1.368316"
                                 z3="-0.391507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.780079"
                                 y3="0.201557"
                                 z3="0.568524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.780656"
                                 y3="-0.199796"
                                 z3="0.5654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.056683"
                                 y3="0.651723"
                                 z3="1.288918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.055948"
                                 y3="-0.651284"
                                 z3="1.289126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.314357"
                                 y3="2.10867"
                                 z3="-2.123912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.90153"
                                 y3="2.758118"
                                 z3="-0.485575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.785948"
                                 y3="4.295238"
                                 z3="-0.371213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.212173"
                                 y3="3.625938"
                                 z3="-1.993963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.313485"
                                 y3="-2.109694"
                                 z3="-2.124155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.901477"
                                 y3="-2.759157"
                                 z3="-0.486114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.785649"
                                 y3="-4.295845"
                                 z3="-0.370468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.211161"
                                 y3="-3.626555"
                                 z3="-1.992976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.930711"
                                 y3="1.665013"
                                 z3="-0.594756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.930649"
                                 y3="-1.665704"
                                 z3="-0.59435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.420946"
                                 y3="-0.358173"
                                 z3="1.033077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.761292"
                                 y3="0.669054"
                                 z3="2.351734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.825422"
                                 y3="1.409764"
                                 z3="1.081698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.421727"
                                 y3="0.357661"
                                 z3="1.031695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.759378"
                                 y3="-0.666158"
                                 z3="2.35165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.823986"
                                 y3="-1.410673"
                                 z3="1.084251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.1729999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.465171 0.000000 4.423857 6.893625 0.000000 6.892739 4.424936 10.048512 0.000000 4.782866 5.262038 2.357954 8.696939 0.000000 5.258621 4.785455 8.697084 2.357987 7.633951 0.000000 2.739189 4.808192 6.892664 4.521192 6.540188 2.955521 0.000000 4.808720 2.738874 4.521825 6.892485 2.958641 6.540655 5.601402 0.000000 2.692103 4.934030 2.260129 7.929735 2.376383 6.708862 4.832292 3.004013 0.000000 4.933885 2.692557 7.930133 2.260173 6.709620 2.376340 3.003467 4.832373 5.754484 0.000000 3.998566 5.633106 8.279201 4.341843 7.974912 3.103528 1.463537 6.801370 6.205102 3.397857 0.000000 2.889800 6.153352 7.311388 5.672318 7.394528 4.066111 1.455559 6.692214 5.426071 4.363191 1.548462 0.000000 5.634217 3.997105 4.343144 8.278745 3.108603 7.975107 6.801168 1.463546 3.398922 6.204769 7.985647 7.749854 0.000000 6.154221 2.888079 5.673294 7.310770 4.070100 7.394705 6.691802 1.455560 4.363938 5.425596 7.749597 7.817998 1.548451 0.000000 2.430367 3.642732 5.983312 4.513416 5.375888 3.242181 1.353000 4.255466 3.813726 2.509911 2.655428 2.628389 5.490485 5.363211 0.000000 3.643114 2.430228 4.513649 5.983088 3.243467 5.375830 4.255534 1.353008 2.510113 3.813841 5.490830 5.363713 2.655465 2.628351 2.910426 0.000000 2.384516 3.684976 3.638947 6.526039 3.012160 5.439611 3.751438 2.443056 1.422280 4.336502 5.116120 4.614967 3.380480 3.840273 2.562545 1.400933 0.000000 3.685041 2.384491 6.526362 3.638790 5.440168 3.011828 2.442923 3.751357 4.336489 1.422262 3.380228 3.840190 5.115727 4.614390 1.400923 2.562536 2.921226 0.000000 1.286576 4.182956 4.526842 5.961756 4.268000 4.577306 2.425343 3.746717 2.407892 3.872386 3.814545 3.179522 4.765170 5.061170 1.516926 2.477573 1.454111 2.523778 0.000000 4.183383 1.286568 5.961901 4.526538 4.577944 4.267777 3.746852 2.425226 3.872483 2.408073 4.765556 5.061675 3.814394 3.179214 2.477696 1.516926 2.523777 1.454139 2.899147 0.000000 3.899629 5.532571 1.413140 8.785577 1.255661 7.572126 6.020784 3.231810 1.385078 6.683830 7.440452 6.678455 3.338590 4.483241 4.959598 3.203623 2.504461 5.308983 3.630176 4.639900 0.000000 5.530719 3.901907 8.786095 1.413149 7.572934 1.255662 3.229620 6.021460 6.683626 1.385067 3.334776 4.480384 7.440754 6.678749 3.202738 4.959913 5.308872 2.504337 4.639524 3.630414 7.571381 0.000000 5.803806 7.859107 1.475866 11.135720 2.745110 9.788901 8.214654 5.378764 3.615729 9.083147 9.631988 8.682415 5.030181 6.378361 7.276576 5.600443 4.904217 7.715146 5.869109 7.044414 2.429926 9.900596 0.000000 7.857305 5.805161 11.135168 1.475863 9.787726 2.745129 5.377946 8.214095 9.082194 3.615718 5.028720 6.377148 9.631252 8.681510 5.600032 7.275913 7.714373 4.903864 7.044081 5.868339 9.899194 2.429933 12.182514 0.000000 4.529097 5.536294 8.686637 4.349197 8.364299 3.698112 2.195631 6.849170 6.535521 3.413097 1.097586 2.279578 7.963190 7.640641 3.056509 5.616369 5.405490 3.537935 4.235357 4.809165 7.824149 3.574752 10.079013 5.175181 0.000000 4.784672 6.140157 9.034323 4.024326 8.613754 2.658210 2.174737 7.524784 7.003698 3.642165 1.093429 2.292655 8.789366 8.466645 3.362548 6.212829 5.888481 3.913909 4.597364 5.361698 8.164205 3.141403 10.332073 4.406257 1.857607 0.000000 3.168364 6.942694 7.500977 6.226991 7.700606 4.333543 2.172094 7.368465 5.818651 5.099328 2.290018 1.094829 8.435723 8.582887 3.335637 6.033005 5.151863 4.584273 3.701842 5.812359 6.972947 5.006140 8.805572 6.742233 3.192032 2.617538 0.000000 2.781765 6.401378 7.085283 6.422501 7.418199 5.021893 2.190838 6.670983 5.250468 4.922517 2.290808 1.095754 7.568080 7.761733 3.021388 5.410955 4.591774 4.255909 3.244104 5.295990 6.573835 5.271023 8.512316 7.248135 2.595798 3.203278 1.846753 0.000000 5.538188 4.526221 4.350806 8.685715 3.703290 8.363571 6.848615 2.195655 3.414518 6.534593 7.962917 7.640608 1.097587 2.279547 5.615567 3.056572 3.538198 5.404641 4.808274 4.235223 3.579122 7.823570 5.176836 10.077883 7.856391 8.856465 8.372585 7.307257 0.000000 6.140836 4.784439 4.025733 9.034302 2.663807 8.614778 7.524958 2.174736 3.643126 7.003872 8.789675 8.467245 1.093424 2.292642 6.212920 3.362604 3.914254 5.888524 5.361800 4.597261 3.145286 8.165242 4.407919 10.331743 8.856996 9.556529 9.062257 8.318201 1.857610 0.000000 6.943048 3.168416 6.227868 7.500730 4.337159 7.701643 7.368282 2.172060 5.099881 5.818661 8.435603 8.583048 2.290016 1.094826 6.032830 3.335559 4.584343 5.151650 5.812210 3.701482 5.008601 6.974039 6.743421 8.804983 8.372720 9.061769 9.303925 8.624229 3.192015 2.617539 0.000000 6.402787 2.777707 6.423542 7.084045 5.025849 7.417385 6.670108 2.190879 4.923379 5.249219 7.567397 7.761305 2.290789 1.095763 5.409920 3.021376 4.255937 4.590595 5.294984 3.243776 5.273999 6.573142 7.249384 8.510893 7.306864 8.317206 8.623664 7.646647 2.595735 3.203250 1.846759 0.000000 2.251098 5.710689 2.324463 8.360351 3.224521 6.982171 4.774132 3.953840 1.028229 6.200455 6.084964 5.091312 4.268485 5.277341 3.985749 3.336356 2.062697 4.785535 2.477344 4.568450 2.053375 7.061581 3.787702 9.469651 6.444845 6.919994 5.405083 4.792337 4.090720 4.530725 6.073986 5.736947 0.000000 5.711313 2.250730 8.360775 2.324230 6.983069 3.224405 3.953851 4.774118 6.200684 1.028223 4.268334 5.277348 6.084586 5.090737 3.336464 3.985928 4.785702 2.062741 4.568509 2.477616 7.062068 2.053392 9.470444 3.787350 4.090561 4.530413 6.073958 5.737033 6.444117 6.919921 5.404742 4.791209 6.741603 0.000000 6.455642 7.783686 2.131578 11.374801 2.742089 10.222475 8.746208 5.166866 3.997762 9.307897 10.160957 9.316681 4.577771 5.955151 7.697048 5.651877 5.201788 7.969338 6.349245 7.117834 2.739213 10.213544 1.103645 12.482963 10.527489 10.889035 9.538311 9.126917 4.763639 3.797419 6.241889 6.854282 4.350272 9.581779 0.000000 5.961851 7.923106 2.130643 10.983012 2.714750 9.549934 8.235765 5.619191 3.956260 9.046371 9.681921 8.769757 5.482861 6.676818 7.322645 5.770166 5.093349 7.729151 5.993281 7.114881 2.706214 9.746520 1.103238 11.938157 10.221121 10.285166 8.804799 8.732552 5.809198 4.823373 6.918551 7.617904 4.205464 9.469971 1.796996 0.000000 6.259634 8.821136 2.052044 12.011430 3.813338 10.576025 8.821197 6.334126 4.310998 9.936051 10.202465 9.133926 5.914305 7.327305 7.980894 6.497490 5.681265 8.543601 6.515146 7.952822 3.316207 10.739932 1.099330 13.046863 10.657369 10.924372 9.197424 8.886735 5.915892 5.327982 7.749972 8.144818 4.247873 10.365740 1.814267 1.814942 0.000000 7.783460 6.457197 11.375754 2.131551 10.222652 2.742652 5.167336 8.746670 9.308343 3.998346 4.577175 5.955029 10.161143 9.316507 5.652718 7.697543 7.969913 5.202483 7.118850 6.349540 10.213508 2.739242 12.484525 1.103646 4.762314 3.796801 6.242044 6.853882 10.527183 10.889758 9.538459 9.125984 9.582411 4.350362 12.862607 12.258280 13.288957 0.000000 7.918571 5.963836 10.980876 2.130668 9.547181 2.714219 5.616403 8.234422 9.043743 3.955636 5.479390 6.673482 9.680551 8.768497 5.768176 7.320816 7.726843 5.091874 7.113001 5.991403 9.743393 2.706201 11.936729 1.103237 5.805898 4.819451 6.915026 7.614691 10.219270 10.284244 8.804089 8.730873 9.467487 4.204725 12.255357 11.597785 12.817934 1.796995 0.000000 8.819968 6.260253 12.010588 2.052046 10.574393 3.813354 6.333980 8.820161 9.935029 4.310991 5.914087 7.327091 10.201262 9.132471 6.497343 7.979979 8.542746 5.680903 7.952587 6.514169 10.738317 3.316216 13.046340 1.099331 5.915706 5.327656 7.749685 8.144648 10.656023 10.923370 9.195990 8.884990 10.364990 4.247448 13.286783 12.818775 13.937762 1.814271 1.814936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N4O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.688726"
                                 y3="-2.644181"
                                 z3="-0.421472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.688631"
                                 y3="2.644578"
                                 z3="-0.42488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.830163"
                                 y3="-1.383845"
                                 z3="0.489886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.829793"
                                 y3="1.383435"
                                 z3="0.491827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.779612"
                                 y3="0.530632"
                                 z3="1.379307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.779776"
                                 y3="-0.533722"
                                 z3="1.376178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.970872"
                                 y3="-1.989406"
                                 z3="-0.452469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.970834"
                                 y3="1.990375"
                                 z3="-0.451276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.731232"
                                 y3="-0.904746"
                                 z3="-0.197966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.731256"
                                 y3="0.905036"
                                 z3="-0.197852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.240416"
                                 y3="-2.332531"
                                 z3="-1.094705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.054178"
                                 y3="-3.325317"
                                 z3="-1.024356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.239755"
                                 y3="2.334152"
                                 z3="-1.094411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.053403"
                                 y3="3.326665"
                                 z3="-1.022384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.078329"
                                 y3="-0.976685"
                                 z3="-0.360976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.07846"
                                 y3="0.9775"
                                 z3="-0.359706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.410674"
                                 y3="-0.378533"
                                 z3="-0.243857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.410562"
                                 y3="0.379222"
                                 z3="-0.243841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.378334"
                                 y3="-1.398914"
                                 z3="-0.330658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.378156"
                                 y3="1.399794"
                                 z3="-0.328058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.755362"
                                 y3="-0.477252"
                                 z3="0.630796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.755868"
                                 y3="0.475233"
                                 z3="0.6291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.993119"
                                 y3="-1.092696"
                                 z3="1.350669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.991998"
                                 y3="1.091483"
                                 z3="1.353347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.459827"
                                 y3="-1.860347"
                                 z3="-2.060933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.092613"
                                 y3="-2.46565"
                                 z3="-0.422673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.094928"
                                 y3="-4.15321"
                                 z3="-0.309106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.474052"
                                 y3="-3.527135"
                                 z3="-1.93177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.458405"
                                 y3="1.862683"
                                 z3="-2.061161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.092512"
                                 y3="2.466994"
                                 z3="-0.423043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.094585"
                                 y3="4.154075"
                                 z3="-0.306603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4725"
                                 y3="3.528999"
                                 z3="-1.929196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.8012"
                                 y3="-1.874429"
                                 z3="-0.532741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.801246"
                                 y3="1.87548"
                                 z3="-0.530392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.430128"
                                 y3="-0.112028"
                                 z3="1.095044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.697414"
                                 y3="-1.088714"
                                 z3="2.413531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.704409"
                                 y3="-1.904798"
                                 z3="1.143105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.430528"
                                 y3="0.112022"
                                 z3="1.0957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.69497"
                                 y3="1.08435"
                                 z3="2.415824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.702554"
                                 y3="1.904997"
                                 z3="1.148816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.1729999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h15-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,14,11,12,17,18,16,15,19,20,21,22,9,10,8,7,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40O1O1OOO1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7s11;s8;s8s13;s7;s8;s9s16;s10s15;s1s15s17;s2s16s18;s3s5s9;s4s6s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4021508 0.1356897 0.1117506</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= 15576 NPrTT= 80752 LenC2= 12901 LenP2D= 40241.</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= 272 RedAO= T EigKep= 1.02D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 256 258 258 258 258 MxSgAt= 40 MxSgA2= 40.</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">-1211.39764048863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.48510175139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087461262764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.66912970311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184027951720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.65426543001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.014864273108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.76869765347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.114432223468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.84346409601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074766442535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.85873492914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015270833130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86012325922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001388330079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86023019767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106938453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86026520408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035006410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86027867564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013471563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86028318525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004509606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030921225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026027002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030974502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030935173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000393291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030978524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000433513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030983930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030984089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030984188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030984240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.86030984238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1211.86030984</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.206564509268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.027416537197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.513194972796e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699680122.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244294 IEndB=      244294 NGot=   939524096 MDV=   250017047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017047 LenY=   249942622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523420 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=699447860.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.16D+03 3.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.29D+03 7.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.56D+00 2.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.88D-03 5.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.89D-07 4.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.85D-11 2.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.43D-15 6.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 123 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 230.85 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">295.293 -20.118 271.745 -0.014 0.015 125.522</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">431.678 -81.396 939.626 -0.063 -0.062 214.559</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">PT4130.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T14:34:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.79831 -18.79826 -18.75439 -18.75436 -18.74549 -18.74545 -14.05228 -14.05226 -14.03797 -14.03795 -10.04407 -10.04403 -9.99326 -9.99321 -9.98017 -9.98014 -9.95821 -9.95816 -9.95753 -9.95751 -9.95266 -9.95263 -9.94691 -9.94688 -1.00523 -1.00513 -0.95570 -0.95063 -0.93097 -0.92754 -0.92319 -0.92274 -0.86360 -0.86254 -0.78124 -0.75251 -0.69123 -0.68222 -0.65419 -0.63235 -0.59271 -0.59022 -0.57933 -0.57777 -0.54631 -0.54047 -0.51746 -0.50844 -0.49591 -0.48563 -0.47043 -0.46825 -0.46692 -0.45864 -0.45508 -0.43003 -0.42259 -0.42121 -0.39525 -0.39144 -0.39103 -0.37645 -0.37561 -0.37013 -0.36838 -0.36546 -0.36010 -0.35930 -0.35664 -0.34724 -0.34137 -0.33261 -0.32393 -0.32053 -0.31415 -0.30733 -0.30721 -0.28499 -0.25845 -0.25226 -0.24750 -0.24742 -0.22758 -0.22747 -0.22013 -0.21357 -0.19363 -0.16973</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.13103 -0.03892 -0.02020 -0.00926 0.00802 0.03530 0.03820 0.04388 0.04461 0.05980 0.06141 0.07929 0.08204 0.08610 0.09040 0.09769 0.09844 0.10715 0.10756 0.11102 0.13178 0.14141 0.15125 0.15389 0.17304 0.17359 0.17639 0.17675 0.18157 0.18191 0.18517 0.19401 0.20088 0.20961 0.21221 0.21643 0.22206 0.22342 0.22951 0.23208 0.23840 0.23895 0.24520 0.24644 0.25516 0.25557 0.26590 0.26807 0.27101 0.28130 0.28286 0.28657 0.28800 0.28959 0.30113 0.31296 0.31433 0.33095 0.33632 0.33727 0.34659 0.35213 0.35345 0.35604 0.37359 0.37789 0.37960 0.38345 0.39214 0.40548 0.41809 0.42926 0.43490 0.44642 0.44679 0.45291 0.46135 0.47486 0.48780 0.49530 0.50054 0.50717 0.52175 0.52694 0.52922 0.54393 0.55088 0.55668 0.56110 0.57900 0.59137 0.60421 0.61469 0.62714 0.65758 0.67544 0.69379 0.69863 0.70843 0.71831 0.74252 0.75669 0.76244 0.77006 0.77335 0.78048 0.79577 0.80698 0.82445 0.84022 0.84248 0.84720 0.84736 0.85669 0.85912 0.86239 0.87851 0.89309 0.90282 0.91380 0.91616 0.93572 0.94984 0.97774 0.97794 1.00829 1.02221 1.03345 1.04900 1.05329 1.06630 1.07137 1.07270 1.07884 1.09410 1.09848 1.10952 1.11052 1.11972 1.13280 1.15348 1.16501 1.17779 1.18888 1.21348 1.22757 1.24162 1.25168 1.28137 1.28210 1.38265 1.43666 1.48041 1.54026 1.67937 1.68159 1.69961 1.70375 1.73334 1.75027 22.26223 22.38639 22.38848 22.46257 22.46841 22.50787 22.50798 22.54871 22.56173 22.57496 22.59655 22.63383 22.71126 22.75788 31.48248 31.49620 31.51154 31.53968 41.51129 41.51164 41.54782 41.54820 41.55679 41.57764</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O N N N N 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="40">-0.247973 -0.248462 -0.300831 -0.300809 -0.268165 -0.268177 -0.096346 -0.096392 -0.452491 -0.452467 -0.399762 -0.376319 -0.399821 -0.376174 0.259575 0.260270 0.198997 0.198932 -0.156590 -0.154609 0.248136 0.248015 -0.492678 -0.492666 0.247784 0.268063 0.249132 0.256459 0.247807 0.267907 0.249055 0.256625 0.353489 0.353432 0.232199 0.243623 0.232687 0.232201 0.243633 0.232708</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.247973 -0.248462 -0.300831 -0.300809 -0.268165 -0.268177 -0.096346 -0.096392 -0.099002 -0.099035 0.116086 0.129273 0.115893 0.129506 0.259575 0.260270 0.198997 0.198932 -0.156590 -0.154609 0.248136 0.248015 0.215831 0.215877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01241598e-03 1.86638181e-03 -1.51973333e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.95292816e+02 -2.01176647e+01 2.71744651e+02 -1.37523054e-02 1.52271016e-02 1.25522331e+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">-2.9092 -0.0006 -0.0003 0.0001 1.5159 8.6267 27.3156 38.5343 47.8098</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">27.3129 38.4799 47.8039 54.4514 59.0373 66.5453 70.4178 73.7054 76.3233 88.9231 101.3637 123.8800 126.1414 136.6428 141.7621 146.8121 146.9424 163.1363 169.9491 209.9930 235.8643 241.3657 264.0300 277.1532 319.7471 327.4936 328.5470 359.0150 394.7022 399.5762 445.7273 469.9005 482.0452 574.9898 590.4815 604.6376 639.9497 645.9341 672.5123 673.5446 714.6786 727.9484 731.8413 771.8038 773.2650 783.1451 783.8186 787.4512 815.2511 885.1020 916.7817 929.9736 967.3261 975.9448 989.9806 990.2002 1008.5858 1033.9731 1070.0509 1079.9911 1100.1534 1104.6362 1115.5321 1117.1967 1119.2571 1119.3011 1119.9167 1123.5936 1127.2305 1132.3816 1141.3907 1147.9122 1151.4387 1187.5379 1203.5040 1212.2866 1319.2315 1344.1851 1425.6244 1425.9772 1452.4027 1452.4155 1453.9922 1458.1418 1460.5698 1460.8375 1468.0471 1468.0935 1475.4728 1477.1729 1495.0355 1504.7321 1518.1162 1525.3785 1641.3515 1648.0818 1672.0420 1678.6636 2998.8262 2998.9445 3073.3455 3073.4559 3084.6055 3084.9001 3097.7617 3097.7667 3142.1998 3142.2112 3183.0716 3183.1262 3198.3013 3198.3452 3462.7480 3462.8065</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.4576 3.9655 5.5639 5.0903 2.9450 2.1228 4.1546 1.8615 2.0844 2.7268 3.1858 2.4159 2.4945 3.4988 4.6467 4.4830 4.3951 4.8507 4.5478 6.1632 9.1796 4.8809 5.2216 6.3428 5.4769 5.6571 6.0250 8.1919 7.1399 6.6647 6.6356 11.4853 9.2870 8.9913 6.5328 5.4738 3.1900 4.4171 3.6215 4.7827 4.5670 3.1698 1.9629 5.2427 6.4789 1.0532 1.0363 9.8712 5.3303 6.7097 6.6652 6.4844 5.8791 4.7508 1.1031 1.3916 3.5619 4.5674 2.1001 5.1536 1.3096 1.3438 1.3681 1.3416 1.2739 1.2570 1.3805 2.0392 1.6473 1.5752 2.9855 1.4560 1.6646 5.1268 2.7022 2.2969 4.9411 6.6091 1.1701 1.1728 1.0574 1.0511 2.0248 1.6770 1.2529 1.1488 1.0727 1.0742 2.1905 1.8975 2.4501 2.2030 6.2474 3.9273 10.9087 10.5766 8.3490 8.7301 1.0300 1.0300 1.0518 1.0517 1.0581 1.0581 1.1044 1.1044 1.1041 1.1041 1.1173 1.1173 1.1157 1.1157 1.0744 1.0744</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0024 0.0035 0.0075 0.0089 0.0060 0.0055 0.0121 0.0060 0.0072 0.0127 0.0193 0.0218 0.0234 0.0385 0.0550 0.0569 0.0559 0.0761 0.0774 0.1601 0.3009 0.1675 0.2145 0.2871 0.3299 0.3575 0.3832 0.6221 0.6554 0.6269 0.7767 1.4942 1.2715 1.7514 1.3420 1.1790 0.7697 1.0858 0.9650 1.2784 1.3744 0.9897 0.6194 1.8400 2.2825 0.3806 0.3751 3.6063 2.0873 3.0970 3.3006 3.3041 3.2412 2.6660 0.6369 0.8039 2.1348 2.8770 1.4168 3.5416 0.9339 0.9661 1.0031 0.9866 0.9402 0.9279 1.0201 1.5168 1.2333 1.1901 2.2916 1.1304 1.3003 4.2598 2.3060 1.9889 5.0666 7.0357 1.4011 1.4050 1.3143 1.3064 2.5221 2.1008 1.5748 1.4445 1.3621 1.3641 2.8097 2.4395 3.2265 2.9389 8.4832 5.3839 17.3152 16.9260 13.7525 14.4943 5.4572 5.4578 5.8531 5.8535 5.9318 5.9329 6.2442 6.2442 6.4227 6.4227 6.6695 6.6700 6.7241 6.7244 7.5905 7.5905</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.5031 3.2703 1.6521 2.0338 0.8968 0.0368 14.9278 1.2596 0.0292 1.0192 5.3644 0.1400 1.5150 11.6073 9.4835 6.8422 0.5561 0.1783 5.8430 0.0013 1.5218 18.7131 0.0467 7.5702 0.0394 5.1732 36.7803 3.7756 30.3605 0.0127 30.5677 2.3869 3.8561 5.8172 6.6983 10.8277 18.2234 6.1783 14.4972 3.9608 37.8835 98.6102 23.7585 41.2855 8.9093 0.1223 44.7164 5.4568 10.5959 42.2207 4.1929 53.9647 95.7323 1.1956 3.7167 7.2009 36.7400 108.9083 0.0294 185.8025 2.0300 0.3407 16.8327 0.0320 7.2053 0.0834 44.3554 5.3085 11.9373 65.1349 29.4200 137.9515 0.2408 120.5695 386.7184 1.3067 395.4520 1.6049 20.6478 2.8365 26.5405 17.0394 365.3542 28.0663 4.8346 6.5060 4.3722 106.8960 21.7130 396.7014 108.2655 686.4568 277.1638 2.5571 228.0649 139.5080 569.2217 88.2585 90.2802 18.2864 24.2992 10.3686 17.6171 54.1908 27.9012 32.3882 33.6216 4.2226 1.9997 0.8033 6.7141 19.4654 60.2827 46.0497</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 8 8 7 7 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.00 0.00 0.10 0.00 0.00 0.10 -0.05 -0.02 -0.14 0.05 0.02 -0.14 -0.14 -0.01 -0.07 0.14 0.01 -0.07 0.00 -0.01 0.08 0.00 0.01 0.08 0.00 -0.01 0.03 0.00 0.01 0.03 -0.02 -0.02 0.04 -0.03 -0.01 0.07 0.02 0.02 0.04 0.03 0.01 0.07 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.09 -0.07 -0.01 -0.06 0.07 0.01 -0.06 -0.12 -0.03 -0.25 0.13 0.03 -0.25 -0.05 -0.01 0.04 -0.01 -0.03 0.02 -0.02 -0.01 0.06 -0.06 0.01 0.08 0.05 0.01 0.04 0.01 0.03 0.02 0.02 0.01 0.06 0.06 -0.01 0.08 0.03 -0.02 0.03 -0.03 0.02 0.03 -0.12 -0.04 -0.30 -0.22 -0.01 -0.22 -0.09 -0.04 -0.29 0.12 0.04 -0.30 0.22 0.01 -0.22 0.09 0.04 -0.29 -0.02 0.00 -0.08 0.02 0.00 -0.08 0.00 -0.01 -0.06 0.00 0.01 -0.05 0.04 -0.06 0.03 -0.04 0.06 0.03 -0.02 -0.02 0.01 0.02 0.02 0.01 -0.01 0.02 -0.09 0.01 -0.02 -0.09 0.03 -0.11 0.18 0.00 -0.09 0.19 -0.03 0.11 0.18 0.00 0.09 0.19 -0.01 -0.01 -0.03 0.01 0.01 -0.03 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         </module>
      </module>
   </module>
</module>
