<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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="-5.4033"
                        y3="-2.6915"
                        z3="1.7137"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.4419"
                        y3="2.2147"
                        z3="-2.0813"/>
                  <atom elementType="O" id="a3" x3="5.4035" y3="2.6888" z3="1.7171"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.4466"
                        y3="-2.2140"
                        z3="-2.0789"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.7034"
                        y3="-0.6183"
                        z3="2.3257"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.3501"
                        y3="2.4345"
                        z3="-0.1007"/>
                  <atom elementType="O" id="a7" x3="4.6960" y3="0.6177" z3="2.3274"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.3474"
                        y3="-2.4348"
                        z3="-0.1027"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.0022"
                        y3="0.0002"
                        z3="-0.9543"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.6427"
                        y3="-0.2206"
                        z3="-0.1787"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.6410"
                        y3="0.2213"
                        z3="-0.1805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4416"
                        y3="-0.1268"
                        z3="-1.0080"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4435"
                        y3="0.1268"
                        z3="-1.0083"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.1969"
                        y3="-0.0755"
                        z3="-0.1270"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1983"
                        y3="0.0765"
                        z3="-0.1280"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8265"
                        y3="-1.5897"
                        z3="0.3015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8178"
                        y3="0.2198"
                        z3="-0.9296"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8275"
                        y3="1.5911"
                        z3="0.3005"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8197"
                        y3="-0.2198"
                        z3="-0.9279"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6824"
                        y3="-1.5550"
                        z3="1.5374"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.8219"
                        y3="1.7228"
                        z3="-0.9784"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.6798"
                        y3="1.5543"
                        z3="1.5389"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.8230"
                        y3="-1.7226"
                        z3="-0.9780"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4520"
                        y3="0.7922"
                        z3="-1.6093"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3882"
                        y3="-0.9606"
                        z3="-1.7216"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4557"
                        y3="-0.7927"
                        z3="-1.6089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3879"
                        y3="0.9594"
                        z3="-1.7232"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.1272"
                        y3="-0.9566"
                        z3="0.5191"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2560"
                        y3="0.8069"
                        z3="0.5233"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.1280"
                        y3="0.9634"
                        z3="0.5095"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.2580"
                        y3="-0.7996"
                        z3="0.5309"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.0522"
                        y3="-0.8168"
                        z3="-1.5624"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8937"
                        y3="-2.0740"
                        z3="0.6060"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2927"
                        y3="-2.2221"
                        z3="-0.4642"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.7546"
                        y3="-0.0650"
                        z3="-0.4359"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.8277"
                        y3="-0.1954"
                        z3="-1.9446"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8950"
                        y3="2.0778"
                        z3="0.6021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2973"
                        y3="2.2219"
                        z3="-0.4642"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7548"
                        y3="0.0643"
                        z3="-0.4307"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.8327"
                        y3="0.1964"
                        z3="-1.9425"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.9416"
                        y3="-2.6598"
                        z3="2.5331"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4516"
                        y3="3.1955"
                        z3="-2.0886"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.9395"
                        y3="2.6556"
                        z3="2.5380"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.4556"
                        y3="-3.1949"
                        z3="-2.0869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 3 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.1436999999998</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/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/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-18739.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=000166909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000166909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">20 41 21 42 22 43 23 44 20 21 22 23 14 15 32 12 16 17 13 18 19 14 24 25 15 26 27 28 29 30 31 20 33 34 21 35 36 22 37 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3574 0.9809 1.3575 0.9809 1.3574 0.981 1.3573 0.981 1.2244 1.2245 1.2244 1.2246 1.4588 1.4558 1.0197 1.4626 1.4625 1.4624 1.4588 1.4637 1.4637 1.5258 1.0983 1.0988 1.5258 1.0983 1.0988 1.0948 1.0977 1.0945 1.0978 1.5037 1.0942 1.0971 1.5038 1.0966 1.0967 1.5038 1.0943 1.097 1.5036 1.0965 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">20 21 22 23 14 14 15 12 12 16 13 13 18 10 10 10 14 14 24 11 11 11 15 15 26 9 9 9 12 12 28 9 9 9 13 13 30 10 10 10 20 20 33 10 10 10 21 21 35 11 11 11 22 22 37 11 11 11 23 23 39 1 1 5 2 2 6 3 3 7 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">41 42 43 44 15 32 32 16 17 17 18 19 19 14 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 20 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 23 39 40 39 40 40 5 16 16 6 17 17 7 18 18 8 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">111.8945 111.8944 111.8937 111.8907 110.8667 109.6903 109.8891 110.452 110.4518 110.4585 110.5901 110.5946 110.3165 110.1626 110.8742 111.0687 107.2003 111.1532 106.2521 110.1613 110.8182 111.2006 107.2751 111.0422 106.2088 110.1723 108.9119 109.786 111.446 108.9754 107.5024 110.1688 108.6812 110.0913 111.208 109.1597 107.4917 108.6507 113.4886 111.3385 105.4684 110.1856 107.5384 108.6532 112.1526 111.6208 105.7753 110.3856 108.0985 108.6588 113.4675 111.3229 105.4793 110.2069 107.5374 108.6608 112.1555 111.5653 105.7945 110.3914 108.1226 123.2161 112.9375 123.8174 123.2101 112.9409 123.8199 123.2106 112.9436 123.817 123.2041 112.9462 123.8209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">41 41 42 42 43 43 44 44 15 15 15 32 32 32 14 14 14 32 32 32 16 16 16 17 17 17 12 12 12 17 17 17 12 12 12 16 16 16 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 10 10 33 33 34 34 10 10 35 35 36 36 11 11 37 37 38 38 11 11 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">20 20 21 21 22 22 23 23 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">5 16 6 17 7 18 8 19 12 28 29 12 28 29 13 30 31 13 30 31 14 24 25 14 24 25 20 33 34 20 33 34 21 35 36 21 35 36 15 26 27 15 26 27 22 37 38 22 37 38 23 39 40 23 39 40 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 1 5 1 5 1 5 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">0.7329 178.8377 0.7461 178.8514 0.7371 178.8503 0.7386 178.8523 178.8776 -58.6012 58.8573 -59.5816 62.9397 -179.6019 178.87 -59.056 58.429 57.4461 179.52 -62.9949 -78.455 163.0442 45.1467 159.0507 40.5499 -77.3477 157.5045 40.5296 -80.972 -80.0051 163.02 41.5184 -77.5083 165.9249 44.4477 160.0011 43.4344 -78.0428 -78.4485 162.9938 45.1022 159.0454 40.4878 -77.4038 157.3365 40.3553 -81.1181 -79.9953 163.0236 41.5501 -77.3385 166.0647 44.5942 159.9959 43.3991 -78.0714 179.2514 58.2342 -60.2395 -60.0171 178.9656 60.4919 55.6989 -65.3183 176.2079 179.2438 58.6768 -59.7562 -60.0478 179.3853 60.9522 55.6009 -64.966 176.6009 151.7446 -30.1638 -86.2588 91.8329 29.5183 -152.3901 151.7522 -30.1559 -87.6557 90.4361 29.0469 -152.8613 151.7406 -30.1594 -86.2771 91.8229 29.515 -152.385 151.7403 -30.1595 -87.6494 90.4508 29.0953 -152.8045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 83167 LenC2= 12380 LenP2D= 37881.</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= 3.61D-03 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 19 out of a maximum of 224</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="126">0.00083 0.00147 0.00342 0.00407 0.00458 0.00719 0.00720 0.00819 0.00899 0.00909 0.00920 0.00944 0.01005 0.01009 0.01416 0.01534 0.01899 0.02194 0.02250 0.02251 0.02259 0.02430 0.04027 0.04053 0.04137 0.04263 0.04304 0.04430 0.04505 0.04875 0.05069 0.05210 0.05289 0.05607 0.05650 0.05673 0.05796 0.06407 0.06499 0.06574 0.06607 0.08953 0.09009 0.09270 0.09330 0.10063 0.10167 0.10368 0.10458 0.11802 0.12538 0.12595 0.12745 0.13057 0.13391 0.13702 0.13851 0.14456 0.15717 0.16010 0.16011 0.16051 0.18184 0.19842 0.20126 0.20331 0.21256 0.21835 0.21962 0.22094 0.22516 0.23233 0.23429 0.24221 0.24537 0.24620 0.24996 0.25001 0.25084 0.25491 0.25999 0.28395 0.28895 0.29815 0.29897 0.32071 0.32310 0.32843 0.33231 0.33770 0.33818 0.33897 0.33929 0.33966 0.33986 0.34047 0.34062 0.34073 0.34157 0.34202 0.34216 0.34291 0.34351 0.34383 0.34469 0.36163 0.36861 0.37156 0.37368 0.37419 0.40047 0.40719 0.41200 0.44387 0.47211 0.51206 0.51219 0.51232 0.51324 0.53364 0.53474 0.53518 0.93228 0.93415 0.93483 0.94070</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27136263D-07.</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">0.00160754 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000122 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.65191 1.88153 2.65786 1.88078 2.65154 1.88148 2.65603 1.88091 2.35815 2.35524 2.35853 2.35713 2.79416 2.79669 1.94851 2.80355 2.76505 2.76618 2.80542 2.76600 2.76639 2.91509 2.08265 2.11502 2.91673 2.08757 2.10607 2.11535 2.08654 2.09359 2.10435 2.88350 2.08592 2.12085 2.88105 2.08742 2.11448 2.88339 2.08561 2.12020 2.88025 2.08680 2.11637 1.90907 1.90333 1.90930 1.90452 2.00833 1.94021 1.93326 1.98161 2.02474 2.01014 1.97948 2.02904 2.00341 1.95235 1.90689 1.94388 1.87802 1.91761 1.86163 1.95243 1.88809 1.96122 1.88810 1.90233 1.86836 1.92081 1.97459 1.90272 1.91908 1.88001 1.86342 1.91864 1.87622 1.99298 1.92095 1.88322 1.87099 1.99621 1.90323 1.99004 1.86583 1.85613 1.84245 1.96829 1.90656 1.99569 1.85144 1.86896 1.86474 1.99419 1.90546 1.98916 1.86811 1.85715 1.83992 1.97320 1.90680 1.99442 1.85220 1.86566 1.86318 2.13306 1.91022 2.23949 2.13294 1.90602 2.24421 2.13312 1.91082 2.23882 2.13130 1.90666 2.24516 0.00756 -3.10555 -0.02553 3.12002 0.00633 -3.10642 -0.02458 3.12857 2.99356 -1.13519 0.93520 -1.07421 1.08023 -3.13257 -2.97928 -0.88844 1.18474 1.08495 -3.10739 -1.03420 -1.47556 2.73010 0.67801 2.42030 0.34278 -1.70932 2.72164 0.63400 -1.42002 -1.16769 3.02786 0.97383 -1.16010 3.06902 0.98073 2.74804 0.69398 -1.39431 -1.46367 2.74162 0.68283 2.44052 0.36262 -1.69617 2.71478 0.62395 -1.42786 -1.17784 3.01451 0.96269 -1.14684 3.07813 0.99249 2.76767 0.70946 -1.37618 3.04907 0.86258 -1.16177 -1.13960 2.95709 0.93275 0.88074 -1.30575 2.95309 -3.13647 1.08330 -0.95290 -1.05858 -3.12199 1.12499 0.96717 -1.09625 -3.13245 -2.90380 0.26851 -0.79532 2.37698 1.16679 -1.94409 3.13008 -0.00723 -1.06687 2.07901 0.91984 -2.21747 -2.91393 0.25874 -0.80228 2.37040 1.15843 -1.95208 -3.08966 0.06447 -0.99980 2.15432 0.98400 -2.14506</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="214">-0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00024 0.00019 0.00018 0.00020 0.00007 0.00009 -0.00007 -0.00004 -0.00001 -0.00009 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00001 -0.00009 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00005 0.00001 -0.00007 -0.00003 -0.00006 -0.00005 0.00000 -0.00001 -0.00042 -0.00027 -0.00040 -0.00012 -0.00004 -0.00029 -0.00008 0.00000 -0.00006 -0.00009 0.00011 0.00013 -0.00016 0.00001 -0.00001 0.00010 -0.00001 0.00009 0.00004 -0.00010 0.00000 0.00008 -0.00003 0.00000 0.00009 0.00004 -0.00002 -0.00009 0.00001 -0.00003 0.00006 -0.00009 -0.00013 0.00002 0.00005 0.00010 0.00000 -0.00016 -0.00003 -0.00008 0.00018 0.00009 -0.00013 -0.00003 -0.00007 0.00013 0.00003 0.00011 0.00001 -0.00019 0.00003 -0.00003 0.00011 0.00008 -0.00009 0.00007 0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00006 -0.00003 0.00001 -0.00007 0.00007 0.00034 0.00002 -0.00096 0.00084 0.00024 -0.00012 0.00048 -0.00088 -0.00008 -0.00001 -0.00006 -0.00013 -0.00006 -0.00012 -0.00020 -0.00023 -0.00025 -0.00014 -0.00018 -0.00020 -0.00020 -0.00004 -0.00017 0.00125 0.00141 0.00129 0.00030 0.00029 0.00031 -0.00109 -0.00109 -0.00107 -0.00029 -0.00009 -0.00007 0.00120 0.00140 0.00142 -0.00029 -0.00032 -0.00044 0.00036 0.00033 0.00022 0.00033 0.00028 0.00021 -0.00020 -0.00026 -0.00033 -0.00014 0.00002 0.00004 0.00045 0.00061 0.00063 0.00010 0.00013 0.00010 -0.00001 0.00002 -0.00001 0.00015 0.00019 0.00016 -0.00066 -0.00071 -0.00063 -0.00068 -0.00073 -0.00065 -0.00053 -0.00058 -0.00050 0.00219 0.00185 0.00212 0.00179 0.00227 0.00194 -0.00170 0.00025 -0.00194 0.00001 -0.00179 0.00015 0.00153 0.00113 0.00149 0.00110 0.00169 0.00130 0.00008 -0.00140 -0.00016 -0.00164 -0.00004 -0.00152</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="214">-0.00011 0.00003 -0.00004 0.00002 -0.00008 0.00003 -0.00001 0.00002 0.00008 0.00004 0.00007 0.00000 -0.00007 0.00000 -0.00001 0.00042 0.00028 0.00033 0.00029 0.00016 0.00022 -0.00012 -0.00005 0.00001 -0.00010 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00008 -0.00005 0.00004 -0.00008 0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00003 0.00003 -0.00007 0.00000 -0.00005 -0.00002 -0.00004 0.00003 0.00005 0.00005 -0.00067 -0.00041 -0.00060 -0.00038 -0.00018 -0.00029 -0.00019 0.00000 -0.00009 0.00006 0.00013 0.00011 -0.00022 0.00000 -0.00001 0.00015 0.00003 0.00008 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00013 0.00003 -0.00003 -0.00010 0.00001 -0.00006 -0.00007 -0.00013 -0.00013 0.00015 0.00002 0.00020 -0.00004 -0.00030 -0.00004 -0.00003 0.00023 0.00020 -0.00010 -0.00013 -0.00003 0.00014 0.00001 0.00014 0.00000 -0.00026 0.00002 -0.00008 0.00017 0.00017 -0.00008 0.00009 0.00000 -0.00002 -0.00005 0.00006 -0.00006 0.00009 -0.00001 0.00000 -0.00004 0.00005 0.00045 -0.00001 -0.00099 0.00058 0.00034 -0.00019 0.00027 -0.00124 -0.00009 -0.00004 -0.00013 0.00005 0.00010 0.00001 -0.00008 -0.00011 -0.00018 -0.00022 -0.00025 -0.00031 -0.00043 -0.00038 -0.00047 0.00179 0.00184 0.00176 0.00186 0.00180 0.00172 -0.00026 -0.00032 -0.00040 -0.00003 0.00023 0.00022 0.00226 0.00252 0.00251 -0.00053 -0.00058 -0.00067 0.00058 0.00053 0.00045 0.00112 0.00110 0.00103 0.00008 0.00006 -0.00001 -0.00031 -0.00003 -0.00007 0.00086 0.00114 0.00110 0.00005 0.00000 0.00008 -0.00003 -0.00008 0.00001 0.00020 0.00016 0.00024 -0.00102 -0.00108 -0.00096 -0.00106 -0.00112 -0.00100 -0.00087 -0.00093 -0.00081 0.00301 0.00250 0.00291 0.00241 0.00321 0.00271 -0.00182 -0.00012 -0.00223 -0.00053 -0.00191 -0.00021 0.00189 0.00132 0.00176 0.00119 0.00199 0.00142 -0.00049 -0.00212 -0.00087 -0.00250 -0.00064 -0.00227</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.65180 1.88156 2.65782 1.88081 2.65147 1.88151 2.65602 1.88093 2.35824 2.35528 2.35860 2.35712 2.79409 2.79669 1.94850 2.80397 2.76533 2.76651 2.80571 2.76617 2.76662 2.91497 2.08260 2.11502 2.91663 2.08754 2.10605 2.11540 2.08655 2.09360 2.10433 2.88342 2.08587 2.12089 2.88097 2.08744 2.11447 2.88336 2.08558 2.12022 2.88028 2.08683 2.11629 1.90906 1.90328 1.90928 1.90449 2.00836 1.94027 1.93331 1.98094 2.02433 2.00954 1.97911 2.02886 2.00312 1.95215 1.90689 1.94379 1.87808 1.91775 1.86175 1.95221 1.88809 1.96121 1.88825 1.90236 1.86843 1.92089 1.97458 1.90272 1.91909 1.88001 1.86335 1.91877 1.87626 1.99295 1.92085 1.88323 1.87093 1.99614 1.90310 1.98991 1.86598 1.85615 1.84265 1.96826 1.90626 1.99565 1.85141 1.86919 1.86494 1.99409 1.90533 1.98913 1.86825 1.85716 1.84006 1.97320 1.90654 1.99445 1.85212 1.86583 1.86334 2.13298 1.91031 2.23949 2.13292 1.90597 2.24428 2.13306 1.91091 2.23881 2.13130 1.90662 2.24521 0.00801 -3.10557 -0.02652 3.12061 0.00667 -3.10661 -0.02431 3.12734 2.99347 -1.13522 0.93507 -1.07416 1.08033 -3.13256 -2.97937 -0.88855 1.18457 1.08473 -3.10764 -1.03452 -1.47599 2.72972 0.67754 2.42209 0.34462 -1.70756 2.72350 0.63581 -1.41830 -1.16795 3.02754 0.97343 -1.16013 3.06924 0.98094 2.75030 0.69649 -1.39181 -1.46420 2.74104 0.68217 2.44110 0.36315 -1.69572 2.71591 0.62505 -1.42683 -1.17776 3.01457 0.96268 -1.14715 3.07810 0.99242 2.76853 0.71060 -1.37508 3.04912 0.86258 -1.16168 -1.13963 2.95702 0.93275 0.88095 -1.30559 2.95333 -3.13749 1.08222 -0.95386 -1.05964 -3.12311 1.12399 0.96629 -1.09718 -3.13326 -2.90079 0.27101 -0.79241 2.37939 1.17000 -1.94139 3.12825 -0.00735 -1.06910 2.07848 0.91793 -2.21768 -2.91204 0.26006 -0.80051 2.37159 1.16042 -1.95066 -3.09014 0.06235 -1.00067 2.15182 0.98336 -2.14733</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">0.000085 0.000016 0.007719 0.001607</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">-3.101312e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">20 41 21 42 22 43 23 44 20 21 22 23 14 15 32 12 16 17 13 18 19 14 24 25 15 26 27 28 29 30 31 20 33 34 21 35 36 22 37 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4033 0.9957 1.4065 0.9953 1.4031 0.9956 1.4055 0.9953 1.2479 1.2463 1.2481 1.2473 1.4786 1.4799 1.0311 1.4836 1.4632 1.4638 1.4846 1.4637 1.4639 1.5426 1.1021 1.1192 1.5435 1.1047 1.1145 1.1194 1.1041 1.1079 1.1136 1.5259 1.1038 1.1223 1.5246 1.1046 1.1189 1.5258 1.1037 1.122 1.5242 1.1043 1.1199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">20 21 22 23 14 14 15 12 12 16 13 13 18 10 10 10 14 14 24 11 11 11 15 15 26 9 9 9 12 12 28 9 9 9 13 13 30 10 10 10 20 20 33 10 10 10 21 21 35 11 11 11 22 22 37 11 11 11 23 23 39 1 1 5 2 2 6 3 3 7 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">41 42 43 44 15 32 32 16 17 17 18 19 19 14 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 20 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 23 39 40 39 40 40 5 16 16 6 17 17 7 18 18 8 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">109.3814 109.0531 109.395 109.1211 115.069 111.1661 110.7677 113.5381 116.0091 115.1725 113.4161 116.2555 114.7869 111.8612 109.2569 111.3762 107.6024 109.8711 106.6638 111.8662 108.1796 112.3694 108.1803 108.9955 107.049 110.0544 113.1356 109.0178 109.9554 107.7166 106.7658 109.9299 107.4996 114.1891 110.0623 107.9007 107.1997 114.3742 109.0469 114.0209 106.9041 106.3485 105.5646 112.775 109.2379 114.3445 106.0796 107.0834 106.8415 114.2588 109.1748 113.9702 107.0348 106.4067 105.4196 113.0563 109.2519 114.272 106.1234 106.8946 106.7522 122.2153 109.4475 128.3135 122.2085 109.207 128.584 122.2189 109.482 128.2749 122.1144 109.2435 128.6382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">41 41 42 42 43 43 44 44 15 15 15 32 32 32 14 14 14 32 32 32 16 16 16 17 17 17 12 12 12 17 17 17 12 12 12 16 16 16 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 10 10 33 33 34 34 10 10 35 35 36 36 11 11 37 37 38 38 11 11 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">20 20 21 21 22 22 23 23 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">5 16 6 17 7 18 8 19 12 28 29 12 28 29 13 30 31 13 30 31 14 24 25 14 24 25 20 33 34 20 33 34 21 35 36 21 35 36 15 26 27 15 26 27 22 37 38 22 37 38 23 39 40 23 39 40 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 1 5 1 5 1 5 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">0.433 -177.9351 -1.4626 178.7641 0.3625 -177.985 -1.4082 179.2541 171.5185 -65.0415 53.5831 -61.5476 61.8925 -179.4829 -170.7004 -50.9039 67.8809 62.1633 -178.0402 -59.2554 -84.5434 156.4233 38.8468 138.673 19.6398 -97.9367 155.9385 36.3258 -81.3614 -66.9039 173.4834 55.7962 -66.469 175.8417 56.1914 157.4513 39.7619 -79.8883 -83.8619 157.0833 39.1235 139.8314 20.7766 -97.1832 155.5456 35.7497 -81.8106 -67.4855 172.7187 55.1583 -65.7093 176.3636 56.8653 158.5759 40.6489 -78.8494 174.699 49.4219 -66.5645 -65.2941 169.4289 53.4425 50.4629 -74.8142 169.1994 -179.7066 62.0685 -54.597 -60.6522 -178.8771 64.4574 55.4145 -62.8104 -179.476 -166.3755 15.3842 -45.5687 136.191 66.8521 -111.3882 179.3401 -0.4145 -61.127 119.1184 52.703 -127.0516 -166.9559 14.8249 -45.967 135.8138 66.3733 -111.8459 -177.0242 3.6939 -57.2846 123.4335 56.379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.4033"
                                 y3="-2.6915"
                                 z3="1.7137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.4419"
                                 y3="2.2147"
                                 z3="-2.0813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.4035" y3="2.6888" z3="1.7171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.4466"
                                 y3="-2.2140"
                                 z3="-2.0789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.7034"
                                 y3="-0.6183"
                                 z3="2.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.3501"
                                 y3="2.4345"
                                 z3="-0.1007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.6960" y3="0.6177" z3="2.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.3474"
                                 y3="-2.4348"
                                 z3="-0.1027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.0022"
                                 y3="0.0002"
                                 z3="-0.9543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.6427"
                                 y3="-0.2206"
                                 z3="-0.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.6410"
                                 y3="0.2213"
                                 z3="-0.1805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4416"
                                 y3="-0.1268"
                                 z3="-1.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4435"
                                 y3="0.1268"
                                 z3="-1.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.1969"
                                 y3="-0.0755"
                                 z3="-0.1270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1983"
                                 y3="0.0765"
                                 z3="-0.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.8265"
                                 y3="-1.5897"
                                 z3="0.3015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8178"
                                 y3="0.2198"
                                 z3="-0.9296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8275"
                                 y3="1.5911"
                                 z3="0.3005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.8197"
                                 y3="-0.2198"
                                 z3="-0.9279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.6824"
                                 y3="-1.5550"
                                 z3="1.5374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.8219"
                                 y3="1.7228"
                                 z3="-0.9784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.6798"
                                 y3="1.5543"
                                 z3="1.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.8230"
                                 y3="-1.7226"
                                 z3="-0.9780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4520"
                                 y3="0.7922"
                                 z3="-1.6093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3882"
                                 y3="-0.9606"
                                 z3="-1.7216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4557"
                                 y3="-0.7927"
                                 z3="-1.6089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3879"
                                 y3="0.9594"
                                 z3="-1.7232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.1272"
                                 y3="-0.9566"
                                 z3="0.5191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.2560"
                                 y3="0.8069"
                                 z3="0.5233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.1280"
                                 y3="0.9634"
                                 z3="0.5095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.2580"
                                 y3="-0.7996"
                                 z3="0.5309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.0522"
                                 y3="-0.8168"
                                 z3="-1.5624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.8937"
                                 y3="-2.0740"
                                 z3="0.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2927"
                                 y3="-2.2221"
                                 z3="-0.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.7546"
                                 y3="-0.0650"
                                 z3="-0.4359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.8277"
                                 y3="-0.1954"
                                 z3="-1.9446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.8950"
                                 y3="2.0778"
                                 z3="0.6021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2973"
                                 y3="2.2219"
                                 z3="-0.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7548"
                                 y3="0.0643"
                                 z3="-0.4307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.8327"
                                 y3="0.1964"
                                 z3="-1.9425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.9416"
                                 y3="-2.6598"
                                 z3="2.5331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4516"
                                 y3="3.1955"
                                 z3="-2.0886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.9395"
                                 y3="2.6556"
                                 z3="2.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.4556"
                                 y3="-3.1949"
                                 z3="-2.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 3 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 6.202767 0.000000 12.072057 11.501101 0.000000 11.503571 11.754694 6.200719 0.000000 2.272127 5.290834 10.651607 11.178965 0.000000 5.538696 2.272249 9.924806 11.022575 3.915588 0.000000 10.645341 11.169783 2.272109 5.291257 9.480317 9.540878 0.000000 9.921762 11.016492 5.538799 2.272083 9.545354 9.967778 3.917227 0.000000 6.601735 5.984343 6.598408 5.984054 5.769195 5.059344 5.760436 5.053238 0.000000 3.575785 3.575988 9.689809 9.497356 2.748685 2.748828 8.747411 8.291571 3.733042 0.000000 9.688744 9.491352 3.577128 3.576982 8.752998 8.292304 2.749495 2.749531 3.726730 7.297093 0.000000 4.770430 3.954288 8.769228 8.229637 4.058432 3.320516 7.913565 7.227514 2.447687 1.462593 6.148492 0.000000 8.770654 8.227405 4.770037 3.955267 7.921421 7.232027 4.054828 3.317641 2.445177 6.152297 1.458831 4.891678 0.000000 5.284452 5.204261 7.389678 7.247012 4.313457 4.030318 6.421127 6.025458 1.458765 2.450646 4.847291 1.525802 3.751017 0.000000 7.391536 7.244276 5.283201 5.205810 6.429110 6.028736 4.307643 4.027915 1.455764 4.850373 2.447551 3.750280 1.525772 2.400018 0.000000 2.386330 4.770819 10.271435 9.594084 2.410385 4.078003 9.033819 8.227406 4.331716 1.462467 7.699065 2.402668 6.631353 3.064508 5.311244 0.000000 3.975615 2.386533 10.843245 10.611417 3.363403 2.410542 10.063735 9.577659 4.825063 1.462417 8.491905 2.402625 7.262322 3.720522 6.070960 2.402618 0.000000 10.273532 9.590809 2.386520 4.770934 9.042076 8.230761 2.410420 4.079306 4.328788 7.701674 1.463727 6.630608 2.402621 5.310829 3.064363 8.288619 8.839390 0.000000 10.844219 10.609315 3.974519 2.386344 10.071452 9.582004 3.363582 2.410445 4.822593 8.495500 1.463731 7.262337 2.402691 6.071387 3.720507 8.839956 9.647521 2.402662 0.000000 1.357354 5.280385 10.943834 10.775368 1.224445 4.325495 9.659147 9.219613 5.529258 2.409688 8.682477 3.679674 7.751612 4.136165 6.325977 1.503735 3.042094 9.156761 9.907087 0.000000 5.203025 1.357481 10.618742 11.052221 4.051156 1.224528 10.136073 10.105867 5.122487 2.409738 8.632023 3.014585 7.438693 4.135141 6.298912 3.688038 1.503798 8.744430 9.835481 4.134330 0.000000 10.941950 10.769902 1.357419 5.279824 9.663524 9.219660 1.224424 4.326460 5.523696 8.681269 2.410878 7.747718 3.677910 6.321952 4.133194 9.152761 9.903474 1.503797 3.041727 9.865016 9.830946 0.000000 10.618909 11.049334 5.202018 1.357325 10.143284 10.109248 4.052012 1.224571 5.119445 8.634985 2.410784 7.437869 3.013838 6.298915 4.134938 8.744635 9.834647 3.688657 1.503639 9.834020 10.241820 4.134412 0.000000 5.647005 3.344517 8.739045 8.464375 4.747898 2.928448 8.162228 7.675625 2.660712 2.118997 6.284270 1.098285 4.976935 2.127297 4.003894 3.348709 2.527181 6.611936 7.373335 4.515058 2.623066 7.832913 7.723237 0.000000 4.887548 4.420068 9.265709 7.942466 4.675249 4.243003 8.310916 7.082543 2.688103 2.121771 6.334282 1.098772 5.003655 2.178382 4.059325 2.560744 2.814883 7.016765 7.289209 4.029609 3.698091 8.179988 7.289375 1.757552 0.000000 8.741224 8.464024 5.645586 3.344619 8.170937 7.681693 4.743694 2.922954 2.660236 6.289933 2.115055 4.978760 1.098339 4.006481 2.128292 6.614444 7.374985 3.348156 2.525960 7.837906 7.725848 4.512613 2.620469 5.157269 4.848119 0.000000 9.265212 7.937870 4.890842 4.421836 8.316806 7.085836 4.674553 4.241020 2.683810 6.336088 2.120135 5.001541 1.098816 4.058283 2.176999 7.015418 7.286901 2.562588 2.817209 8.181862 7.288259 4.030882 3.698400 4.844126 5.147576 1.757133 0.000000 4.766758 5.952803 7.574575 7.179520 4.020878 4.719194 6.297462 5.704643 2.088521 2.712261 4.961111 2.179048 4.031948 1.094824 2.625640 2.781076 4.135599 5.575627 6.164601 3.746260 4.803384 6.408265 6.183279 3.056711 2.571162 4.170422 4.588561 0.000000 5.554813 5.127144 7.022510 7.798854 4.142995 3.551325 6.222289 6.503736 2.101698 2.691635 4.981854 2.149959 4.061359 1.097731 2.642208 3.521414 3.891275 5.148454 6.330421 4.283362 3.976131 6.068259 6.753259 2.445121 3.073355 4.569651 4.283460 1.768202 0.000000 7.580651 7.172279 4.766047 5.953654 6.309167 5.704915 4.019315 4.720920 2.082760 4.963371 2.709609 4.029068 2.175812 2.624806 1.094504 5.577513 6.162507 2.779386 4.134577 6.415580 6.179955 3.744878 4.804194 4.163535 4.587292 3.055208 2.563652 2.961827 2.389171 0.000000 7.025042 7.797323 5.546276 5.133805 6.228360 6.504545 4.129890 3.552425 2.102982 4.985542 2.688311 4.062993 2.152386 2.642667 1.097845 5.150633 6.331476 3.517223 3.892297 6.072234 6.753197 4.273830 3.979690 4.569287 4.288875 2.452198 3.074365 2.390391 2.983470 1.767916 0.000000 6.633989 6.296379 7.188933 5.596293 6.145930 5.664606 6.225208 4.816367 1.019693 3.990284 3.983313 2.646223 2.629776 2.042094 2.041821 4.372163 5.019151 4.849873 4.846448 5.707025 5.526977 6.054326 4.891066 2.976928 2.449811 2.404071 2.938748 2.396491 2.949226 2.935852 2.415813 0.000000 2.811832 5.666379 9.631321 8.762927 2.889887 4.790313 8.234805 7.284639 3.888840 2.147521 6.970602 2.569237 5.994597 2.722209 4.680584 1.094250 3.364780 7.661646 8.080065 2.082382 4.543563 8.449424 7.885429 3.649350 2.629242 5.929890 6.520888 2.092046 3.314888 5.040752 4.343541 3.867924 0.000000 2.489381 4.860130 11.085635 9.872248 3.244132 4.671119 9.831288 8.650275 4.860554 2.123679 8.306280 2.848258 7.154702 3.782271 5.962187 1.097073 2.540709 9.003494 9.341309 2.145528 4.013314 9.938781 9.143822 3.712874 2.607596 6.992455 7.505827 3.548064 4.401312 6.362349 5.815841 4.696708 1.767615 0.000000 3.412139 2.828808 11.692819 11.523217 3.006260 2.886603 10.831295 10.381588 5.780462 2.133187 9.403430 3.362601 8.220296 4.568168 6.961152 2.566328 1.096561 9.752005 10.586871 2.695111 2.088172 10.742377 10.720407 3.608161 3.713189 8.325533 8.307036 4.808306 4.681632 7.022932 7.116944 5.962645 3.647792 2.605961 0.000000 4.465981 2.490885 11.242958 10.471582 4.292989 3.247221 10.469574 9.622368 4.934257 2.126796 8.660518 2.564254 7.338312 4.062112 6.299733 2.826913 1.096683 9.118363 9.700856 3.740849 2.147805 10.275640 9.818486 2.594558 2.566402 7.315557 7.310777 4.510315 4.455578 6.544905 6.597644 4.934130 3.711476 2.566188 1.775478 0.000000 9.635541 8.759183 2.812315 5.667272 8.244722 7.287842 2.890009 4.792679 3.886785 6.973795 2.148388 5.994329 2.569755 4.681018 2.723424 7.662864 8.079948 1.094256 3.365165 8.455118 7.885084 2.082584 4.544991 5.927349 6.522550 3.649832 2.629637 5.039104 4.341912 2.091112 3.311234 4.598400 7.123658 8.443291 8.971322 8.443531 0.000000 11.089923 9.872542 2.489928 4.858534 9.841894 8.657647 3.244295 4.670979 4.860456 8.312095 2.124527 7.157156 2.849923 5.964728 3.784121 9.006149 9.343985 1.096990 2.539649 9.945169 9.147312 2.145788 4.012410 6.993450 7.510344 3.713441 2.612431 6.363564 5.815198 3.546319 4.399663 5.334849 8.444558 9.671465 10.308802 9.555132 1.767542 0.000000 11.691710 11.520191 3.409466 2.828816 10.836864 10.384399 3.005732 2.886842 5.776735 9.405194 2.134338 8.218927 3.361880 6.959735 4.566560 9.750546 10.585507 2.565201 1.096509 10.743868 10.719943 2.693520 2.088253 8.322890 8.308146 3.606475 3.715882 7.021843 7.114273 4.806208 4.678911 5.880198 8.969037 10.304417 11.510127 10.693393 3.646822 2.603971 0.000000 11.246487 10.471877 4.464364 2.491085 10.479431 9.629389 4.292811 3.247090 4.934447 8.667023 2.127302 7.341198 2.566291 6.302860 4.063945 9.121811 9.703539 2.826069 1.096724 10.281743 9.821949 3.739976 2.147770 7.316615 7.316341 2.596100 2.570469 6.550518 6.597359 4.508369 4.459619 4.901452 8.446705 9.555493 10.697154 9.668342 3.710706 2.564113 1.775742 0.000000 0.980912 6.730761 12.569195 12.294730 2.396639 5.951610 11.132962 10.623633 7.386902 4.311438 10.367767 5.586186 9.519273 6.022202 8.096108 3.255580 4.641693 10.885310 11.564502 1.948740 5.726390 11.470014 11.361460 6.422857 5.797966 9.547611 10.029719 5.489584 6.165400 8.197669 7.700869 7.489687 3.653296 3.448806 3.947520 5.231046 10.210735 11.732428 12.369746 12.011428 0.000000 7.008323 0.980875 11.514048 12.166904 5.881404 2.396700 11.363094 11.474514 6.421878 4.311563 9.755106 4.611450 8.539120 5.713999 7.602189 5.590319 3.255729 9.715122 10.886280 6.025512 1.948823 10.885658 11.445023 3.873394 5.176126 8.869117 8.160357 6.537620 5.489125 7.417785 8.236585 6.831343 6.447585 5.773397 3.667981 3.450825 8.840523 9.931144 11.753146 10.713672 7.475610 0.000000 12.567023 12.290996 0.980956 6.728426 11.137092 10.624853 2.396598 5.951491 7.382333 10.366848 4.312674 9.516234 5.585077 8.092548 6.019825 10.881142 11.561872 3.255781 4.640511 11.469748 11.359706 1.948822 5.725161 9.544089 10.028543 6.420624 5.800757 8.189151 7.697527 5.488979 6.154941 7.970643 10.204272 11.726171 12.369225 12.006436 3.653839 3.449365 3.944886 5.229489 13.015915 12.306668 0.000000 11.515801 12.166319 7.006501 0.980974 11.371684 11.479847 5.882088 2.396437 6.421138 9.760469 4.312488 8.540669 4.611921 7.604447 5.715238 9.717947 10.887712 5.590723 3.255591 10.890540 11.447251 6.025213 1.948720 8.868777 8.163990 3.872783 5.176994 7.425260 8.238515 6.539180 5.496379 5.926820 8.844147 9.930199 11.755452 10.712773 6.448935 5.772048 3.668093 3.451054 12.309626 12.641370 7.473434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3518350 0.0759208 0.0731626</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.76073 -18.76039 -18.75912 -14.00311 -14.00283 -13.97654 -10.03595 -10.03440 -10.03407 -10.03376 -9.94274 -9.94194 -9.94179 -9.94137 -9.92086 -9.92051 -9.90993 -9.90972 -1.03970 -1.03878 -1.03830 -1.03712 -0.95053 -0.94974 -0.94906 -0.94781 -0.87483 -0.87326 -0.83492 -0.71028 -0.70975 -0.70778 -0.68500 -0.64641 -0.61976 -0.58220 -0.58148 -0.57350 -0.55850 -0.53384 -0.52305 -0.47803 -0.47603 -0.47110 -0.46780 -0.45876 -0.45082 -0.43562 -0.43481 -0.43143 -0.41484 -0.41290 -0.41179 -0.41045 -0.40599 -0.40087 -0.40029 -0.39105 -0.39080 -0.37471 -0.36981 -0.36194 -0.36127 -0.34784 -0.34550 -0.33970 -0.33318 -0.33190 -0.33100 -0.32664 -0.31436 -0.30137 -0.29961 -0.28218 -0.28162 -0.28120 -0.27960 -0.23129 -0.23034 -0.22774 -0.22674 -0.17871 -0.17766 -0.16793</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.05082 -0.04984 -0.03719 -0.03620 0.03406 0.03537 0.03789 0.03895 0.05483 0.07040 0.07373 0.08625 0.09516 0.10544 0.10744 0.11495 0.11768 0.12269 0.12863 0.13098 0.14267 0.14652 0.15156 0.15565 0.16038 0.16385 0.16395 0.17115 0.17440 0.17867 0.17917 0.18862 0.19404 0.20184 0.20745 0.20957 0.21926 0.22176 0.22797 0.23120 0.23876 0.24630 0.24799 0.25171 0.26262 0.26481 0.28614 0.29165 0.30241 0.31089 0.31447 0.31975 0.32680 0.34075 0.34623 0.35503 0.35920 0.36544 0.37014 0.37718 0.38839 0.38936 0.38947 0.39360 0.39675 0.40076 0.40161 0.41552 0.43654 0.44154 0.44425 0.45221 0.46361 0.47052 0.48426 0.50224 0.50314 0.51030 0.51186 0.51440 0.52281 0.52725 0.53415 0.56766 0.59479 0.60155 0.60243 0.60966 0.61536 0.62117 0.62922 0.65113 0.65514 0.65628 0.65823 0.66589 0.68588 0.71121 0.74658 0.74873 0.75692 0.76798 0.77346 0.77770 0.79203 0.79374 0.80073 0.81284 0.83753 0.83784 0.84294 0.86241 0.86493 0.86894 0.87844 0.88361 0.89489 0.89653 0.91379 0.93670 0.94023 0.95177 0.96354 0.96690 0.97669 0.98367 0.99792 1.00882 1.01485 1.02634 1.02789 1.03863 1.07385 1.07480 1.08530 1.12315 1.14277 1.15000 1.15215 1.16066 1.20157 1.20303 1.22833 1.27895 1.29383 1.34207 1.34445 1.36942 1.43319 1.51566 1.53015 1.57606 1.58645 1.59095 1.60193 1.62158 1.70224 1.70608 1.72288 1.72680 22.39420 22.39615 22.40759 22.41092 22.52800 22.56513 22.59268 22.60677 22.62119 22.62168 22.64787 22.67138 31.52650 31.53693 31.54039 41.45106 41.45116 41.45245 41.45429 41.53609 41.53693 41.54339 41.54457</array>
                  <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="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5709 -125.4839 -136.5704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3387 -0.1386 2.4716</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3042 -1.6088 -12.6953 15.3387 -0.1386 2.4716</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9034 2.0870 30.5137 0.2505 2.7810 -3.2700 0.3511 -2.8053 -19.0238 117.2862</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12498.6051 -1935.1835 -1509.0875 220.7869 1.5259 -381.5849 -1.1213 -0.0550 4.0653 -2246.9800 -2481.2645 -391.0168 -2.8023 0.1587 145.8308</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="-5.095097"
                                 y3="-3.102586"
                                 z3="1.713795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.630127"
                                 y3="2.737264"
                                 z3="-1.186504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.78815"
                                 y3="3.212785"
                                 z3="1.672989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.987708"
                                 y3="-2.483246"
                                 z3="-1.241023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.711726"
                                 y3="-0.864962"
                                 z3="1.794285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.539475"
                                 y3="2.561723"
                                 z3="-0.187218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.631494"
                                 y3="1.050012"
                                 z3="1.743912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.836231"
                                 y3="-2.589941"
                                 z3="-0.37208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.009531"
                                 y3="-0.272565"
                                 z3="-0.915785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.737877"
                                 y3="-0.321564"
                                 z3="-0.316839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.72251"
                                 y3="0.309111"
                                 z3="-0.361193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.461485"
                                 y3="-0.245743"
                                 z3="-1.069211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.450934"
                                 y3="0.096735"
                                 z3="-1.09735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.240153"
                                 y3="-0.219761"
                                 z3="-0.127255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.250641"
                                 y3="-0.056406"
                                 z3="-0.139153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.118635"
                                 y3="-1.685358"
                                 z3="0.052014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.829103"
                                 y3="0.515553"
                                 z3="-0.818002">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.951171"
                                 y3="1.705285"
                                 z3="0.014106">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.89894"
                                 y3="-0.385687"
                                 z3="-0.886843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.045415"
                                 y3="-1.775288"
                                 z3="1.26086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.545135"
                                 y3="2.006161"
                                 z3="-0.670294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.871592"
                                 y3="1.888364"
                                 z3="1.217207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.794105"
                                 y3="-1.902414"
                                 z3="-0.779062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.444189"
                                 y3="0.682518"
                                 z3="-1.663044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.364561"
                                 y3="-1.0926"
                                 z3="-1.794533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.544059"
                                 y3="-0.834238"
                                 z3="-1.684687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.236379"
                                 y3="0.918365"
                                 z3="-1.819132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.320516"
                                 y3="-1.044498"
                                 z3="0.625334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.27036"
                                 y3="0.729445"
                                 z3="0.435984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.116127"
                                 y3="0.870448"
                                 z3="0.452664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.487901"
                                 y3="-0.873959"
                                 z3="0.578732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.06788"
                                 y3="-1.144507"
                                 z3="-1.463049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.208813"
                                 y3="-2.258298"
                                 z3="0.301783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.618768"
                                 y3="-2.258977"
                                 z3="-0.772849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.740772"
                                 y3="0.317694"
                                 z3="-0.226495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.093118"
                                 y3="0.335921"
                                 z3="-1.890403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.985787"
                                 y3="2.174305"
                                 z3="0.271243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.378433"
                                 y3="2.33482"
                                 z3="-0.810476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.786366"
                                 y3="-0.096901"
                                 z3="-0.296477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.132522"
                                 y3="-0.150794"
                                 z3="-1.956662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.725862"
                                 y3="-3.166332"
                                 z3="2.481527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.451287"
                                 y3="3.709462"
                                 z3="-1.070713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.413482"
                                 y3="3.339425"
                                 z3="2.437327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.921933"
                                 y3="-3.472972"
                                 z3="-1.158533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 3 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.793407 2.139778 10.552855 10.198157 2.681165 3.081377 7.729040 7.352948 4.739938 4.492261 6.658108 7.132338 5.386112 3.884103 2.864861 1.785603 0.000000 9.758443 8.756479 2.508355 5.743802 9.338283 6.552810 3.229947 4.882127 4.031663 7.196031 2.102781 6.109520 2.544683 4.873287 2.855737 8.088132 8.062904 1.103660 3.399247 9.004379 7.591414 2.129053 4.581789 5.954119 6.600479 3.615538 2.551210 5.387980 4.497727 2.286610 3.410297 4.747259 7.617216 8.864163 8.935747 8.562773 0.000000 11.210936 10.023703 2.665763 5.097930 10.901132 7.945640 3.121825 4.973876 5.088894 8.554212 2.176140 7.315103 2.967587 6.209765 3.993960 9.439591 9.385547 1.121964 2.770905 10.487722 8.930719 2.134016 4.257689 7.071431 7.627813 3.764585 2.759008 6.779333 6.003311 3.792433 4.536665 5.577852 8.938688 10.102178 10.334802 9.740231 1.770690 0.000000 11.466541 11.796650 3.978600 2.574363 11.711845 9.698017 2.345758 3.166068 5.812591 9.526914 2.104408 8.285308 3.435695 7.029630 4.538633 10.037614 10.645904 2.590807 1.104288 11.071122 10.550002 2.658821 2.115974 8.379560 8.347047 3.603241 3.993952 7.228793 7.142599 4.827847 4.454953 5.929540 9.270533 10.638060 11.534803 11.004140 3.650196 2.856526 0.000000 11.260085 11.169988 4.960507 2.585307 11.496841 9.257009 3.922392 3.184448 5.229081 9.022315 2.178341 7.646276 2.826766 6.630420 4.287336 9.590286 10.048609 2.953735 1.119932 10.797306 9.998213 3.781494 2.137624 7.628051 7.557747 2.690949 3.090252 7.007647 6.891769 4.793664 4.498272 5.184758 8.894943 10.046567 11.020049 10.237431 3.870158 2.839132 1.785114 0.000000 0.995661 6.950976 12.324419 12.309821 2.401834 6.686785 12.137181 9.995445 7.267073 4.458210 10.460950 5.638593 9.503470 5.967378 8.075344 3.267873 5.024673 11.111515 11.487572 1.971811 6.171125 11.809084 11.085966 6.539150 5.820944 9.549219 9.928630 5.230172 6.262014 8.199066 7.804740 7.294854 3.451281 3.555266 4.412714 5.637367 10.454692 11.966483 12.233973 12.111791 0.000000 7.367791 0.995269 10.612288 13.008814 5.403832 2.398519 11.739797 11.244046 6.760257 4.444465 9.809402 4.958081 8.688935 5.836314 7.743733 5.669264 3.263745 9.674697 11.132442 5.973563 1.970451 10.729063 11.685301 4.307654 5.754267 9.216709 8.212829 6.522268 5.350774 7.315163 8.478251 7.360444 6.521242 6.033579 3.507220 3.490122 8.679964 9.928784 11.890025 11.300597 7.744052 0.000000 12.347195 11.638559 0.995636 6.911114 11.910526 9.362078 2.402034 6.748176 7.313858 10.234044 4.458016 9.336185 5.637879 7.969677 5.958118 11.036278 11.112244 3.268145 5.019095 11.701833 10.517080 1.971780 6.181073 9.252848 9.901992 6.530241 5.837206 8.237041 7.449236 5.338726 6.051212 7.993375 10.499477 11.928679 11.859350 11.753252 3.455883 3.553700 4.406934 5.618515 12.900070 11.423068 0.000000 11.391329 13.115559 7.348628 0.995334 12.282624 11.264068 5.382000 2.397583 6.727408 10.195673 4.447174 8.983578 4.979396 7.933624 5.876481 10.270053 11.472099 5.663332 3.263688 11.358622 11.824500 5.957456 1.970443 9.354925 8.645036 4.318540 5.770921 7.844280 8.481266 6.675105 5.425274 6.307489 9.326225 10.617387 12.298639 11.677955 6.523569 6.019467 3.487029 3.506714 12.207177 13.451587 7.719941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3376464 0.0754147 0.0681328</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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 83167 LenC2= 12257 LenP2D= 37266.</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= 3.57D-03 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44.</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">-1233.76164159982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.92378549456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162143894742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.03869286931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114907374755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.13920951021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.899483359102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.30704742259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.167837912384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.36777534045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060727917857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37148250924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003707168787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37154945503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066945795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37157482115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025366114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37158329580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008474656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156881772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014478078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156879456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156899693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156911310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156912761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156912768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156912774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.37156912772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1234.37156913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.230642753213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.766892696890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.365727861868e+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=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</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">4.32529245e-02 -3.73057988e-01 -1.74621003e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011193476 -0.031036661 -0.010530124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015751134 -0.004651678 -0.030175115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011246609 0.030790543 -0.010563341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015722256 0.004338708 -0.030335831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005826361 0.024994507 0.027363427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013276207 0.026865751 0.021658910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005723698 -0.025145117 0.027561057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013808293 -0.027383401 0.021561594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872227 0.012410755 -0.008520601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001704971 -0.009617411 -0.003140612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002489392 0.008009167 -0.001478092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009003344 0.011104175 0.006828370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010751391 -0.005207837 0.004615136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886757 0.003797145 -0.007060658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003835463 -0.001611516 -0.005555651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008637279 0.000937877 0.001114943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964096 0.001748718 0.001703447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007836910 -0.001694284 0.000615654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958508 -0.001470654 0.002222461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010371367 0.003971461 -0.008741432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927238 -0.012589525 0.007020999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010391874 -0.003951421 -0.008869040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572699 0.013351007 0.007091395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001417604 0.004095339 -0.000333154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003153821 -0.010709946 -0.010033760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003567606 -0.005757034 -0.001706353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004847632 0.008732219 -0.008105161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004801234 -0.010545292 0.012564910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526256 0.003231081 0.001425431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698292 0.005986655 0.003828695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007360164 -0.006462030 0.009756623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699897 -0.006752854 -0.008574864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008459280 0.001177536 -0.001695336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855547 -0.011504861 -0.005311626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003836174 -0.004476630 0.004149043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004782159 -0.003301875 -0.011450050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008271567 -0.000840603 -0.002022789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003513148 0.011398652 -0.005281070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003802824 0.004418917 0.004111342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004878268 0.003326599 -0.011495407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714024 0.001456688 0.010712400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152271 0.011451387 0.002169637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004630381 -0.001454555 0.010694698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385822 -0.011429701 0.002209894</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031036661</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010629442</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41439132598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443351198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042185991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443354609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443383019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443390593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443393496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443393522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443393523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41443393523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1234.41443394</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.228961987869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.690400259761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.328654003188e+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=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</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"/>
                  </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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.819824 -18.818662 -18.812673 -18.810630 -18.778757 -18.777608 -18.771602 -18.769312 -14.005754 -14.005219 -13.976092 -10.048220 -10.047031 -10.041201 -10.038852 -9.953905 -9.952396 -9.944590 -9.943961 -9.922921 -9.920987 -9.910757 -9.910191 -1.026918 -1.025785 -1.019629 -1.017352 -0.947737 -0.946559 -0.940352 -0.938316 -0.859071 -0.857734 -0.814709 -0.705954 -0.705539 -0.699013 -0.677442 -0.640027 -0.613538 -0.568184 -0.567501 -0.561966 -0.546095 -0.519331 -0.512534 -0.467247 -0.466094 -0.460715 -0.458754 -0.449987 -0.442252 -0.430980 -0.430886 -0.427196 -0.422319 -0.418862 -0.416954 -0.411168 -0.403185 -0.396329 -0.394364 -0.387822 -0.381185 -0.368664 -0.360872 -0.358835 -0.355999 -0.344730 -0.343440 -0.337955 -0.337495 -0.335139 -0.334225 -0.328667 -0.308061 -0.302913 -0.294526 -0.286258 -0.285097 -0.278415 -0.276614 -0.244625 -0.243816 -0.236268 -0.234341 -0.176568 -0.173581 -0.164651 -0.060588 -0.059465 -0.052592 -0.050402 0.028806 0.029517 0.035273 0.036872 0.058000 0.066033 0.071127 0.090482 0.098508 0.107163 0.110681 0.111104 0.116704 0.120095 0.126178 0.129128 0.130123 0.134355 0.139069 0.146546 0.153714 0.155350 0.158564 0.162699 0.168966 0.176078 0.177086 0.186196 0.189416 0.189822 0.198152 0.205864 0.210532 0.214880 0.217212 0.220244 0.233963 0.243729 0.244426 0.248861 0.250888 0.258756 0.259785 0.279237 0.286368 0.293353 0.305786 0.310347 0.320476 0.335329 0.339327 0.342908 0.347525 0.351059 0.355923 0.360253 0.364298 0.372243 0.375568 0.377847 0.386060 0.393510 0.407184 0.421523 0.428058 0.430764 0.433720 0.443255 0.458670 0.462580 0.467039 0.478890 0.486415 0.491618 0.495293 0.503141 0.508488 0.515243 0.549118 0.565375 0.586028 0.599154 0.601610 0.606940 0.608491 0.617397 0.624192 0.636527 0.640003 0.649184 0.658300 0.667556 0.688488 0.698708 0.734054 0.743714 0.747224 0.751802 0.772873 0.776785 0.791234 0.796758 0.806680 0.818501 0.824465 0.836454 0.841402 0.850988 0.857864 0.861317 0.864691 0.874685 0.876784 0.892635 0.901058 0.907680 0.938597 0.953111 0.958789 0.963468 0.969427 0.973241 0.983932 1.008986 1.015426 1.035563 1.050939 1.052472 1.061040 1.083974 1.088636 1.094571 1.109182 1.134345 1.143707 1.147555 1.162411 1.189256 1.206200 1.246299 1.249929 1.339054 1.355891 1.361998 1.420627 1.494508 1.510746 1.546399 1.552106 1.569469 1.572783 1.596414 1.673379 1.675171 1.699176 1.706203 22.367354 22.367861 22.387343 22.390049 22.514305 22.549528 22.570516 22.593595 22.612925 22.613522 22.638372 22.659954 31.515295 31.524801 31.526305 41.440447 41.441544 41.447861 41.449426 41.510784 41.512375 41.528015 41.531725</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.116205 29.116198 29.116199 29.116232 29.117095 29.117106 29.117055 29.117012 22.049321 22.049355 22.049187 15.957687 15.957688 15.957685 15.957679 15.956535 15.956513 15.956338 15.956378 15.957991 15.957900 15.958339 15.958383 2.511317 2.511064 2.510746 2.511048 2.853617 2.853279 2.854978 2.855125 1.779779 1.788616 1.769137 1.583448 1.583447 1.486942 1.617795 1.724873 1.756714 1.855236 1.884772 1.726680 1.475674 1.698327 1.657669 1.414074 1.465352 1.396186 1.445074 1.243902 1.308660 1.635145 1.680748 1.679407 2.087227 1.795714 1.654872 2.051355 1.882730 1.701769 1.707048 1.683873 1.396924 1.400290 1.741102 1.617738 1.657117 2.091953 2.100359 1.971302 1.860628 1.798042 1.723396 1.411408 1.458800 1.327395 1.239341 2.396457 2.392063 2.353501 2.373504 2.434478 2.434786 2.443403 2.446149 1.752318 1.743772 1.661269 2.267490 2.268396 2.273471 2.275340 1.631504 1.632748 1.578458 1.586166 1.403100 1.315863 1.308330 1.109653 1.276613 1.883979 1.361695 1.545253 1.937538 1.762835 1.999384 1.759125 1.393465 1.356703 1.745557 1.804888 1.957709 1.887723 2.003253 1.412044 1.795818 1.523186 1.327054 1.518566 1.662829 1.503736 1.493804 1.817320 1.651802 1.699994 1.483870 1.486895 1.614514 1.590391 1.609893 1.502793 1.551129 1.668409 1.411100 1.563083 1.586455 1.485242 1.361494 1.509281 1.573109 1.924577 1.950260 2.080260 2.203275 1.937693 1.877658 2.040325 1.806644 2.355544 2.439943 2.099282 2.176289 2.179738 1.898704 2.187069 1.874784 1.982264 1.805895 2.196146 2.038031 2.286928 2.140916 2.833243 3.310819 3.042068 2.755087 2.780670 2.463273 1.826876 2.285834 2.405572 2.230614 2.567466 2.656435 2.503949 2.604322 2.315571 2.175389 2.593103 2.647027 2.524533 2.654208 2.348171 2.323054 2.291236 2.695843 2.908917 2.940564 2.915299 2.687109 2.597270 2.547438 2.703352 2.609944 2.718203 2.654965 2.699938 2.656975 2.729246 2.877093 2.996136 2.887229 2.902933 2.912499 2.879697 2.884729 2.823694 2.786301 2.778938 2.777943 2.797832 2.836305 2.692343 2.876714 2.691464 2.644416 2.675815 2.874755 2.669525 2.701746 2.736367 2.647196 2.698076 2.720728 2.680614 2.655537 2.663604 2.726870 2.752938 2.812819 2.841004 2.877797 2.983057 2.860249 2.885908 2.989145 4.017222 3.881697 4.699603 4.812551 4.741100 4.821848 3.752917 5.114237 5.130459 5.185893 5.184922 57.404782 57.404783 57.404278 57.404081 57.402226 57.389995 57.383932 57.403944 57.392892 57.393006 57.386084 57.384240 80.072991 80.072401 80.072045 105.854932 105.854977 105.854817 105.854893 105.843467 105.843369 105.842091 105.841896</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.228961987869D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7412S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 23:35:12 2017</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.399658 -0.399345 -0.398998 -0.398304 -0.183454 -0.186096 -0.184062 -0.187339 -0.248579 -0.052822 -0.054197 -0.398634 -0.393511 -0.396689 -0.394070 -0.448106 -0.448864 -0.447870 -0.449184 0.144685 0.154491 0.145210 0.151596 0.248188 0.178594 0.206565 0.215761 0.183804 0.259121 0.210921 0.228832 0.230591 0.259121 0.232812 0.260983 0.233151 0.261337 0.234741 0.261352 0.234227 0.383712 0.383478 0.383665 0.382845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.77761 -18.77160 -18.76931 -14.00575 -14.00522 -13.97609 -10.04822 -10.04703 -10.04120 -10.03885 -9.95390 -9.95240 -9.94459 -9.94396 -9.92292 -9.92099 -9.91076 -9.91019 -1.02692 -1.02579 -1.01963 -1.01735 -0.94774 -0.94656 -0.94035 -0.93832 -0.85907 -0.85773 -0.81471 -0.70595 -0.70554 -0.69901 -0.67744 -0.64003 -0.61354 -0.56818 -0.56750 -0.56197 -0.54609 -0.51933 -0.51253 -0.46725 -0.46609 -0.46071 -0.45875 -0.44999 -0.44225 -0.43098 -0.43089 -0.42720 -0.42232 -0.41886 -0.41695 -0.41117 -0.40318 -0.39633 -0.39436 -0.38782 -0.38118 -0.36866 -0.36087 -0.35883 -0.35600 -0.34473 -0.34344 -0.33795 -0.33750 -0.33514 -0.33423 -0.32867 -0.30806 -0.30291 -0.29453 -0.28626 -0.28510 -0.27842 -0.27661 -0.24463 -0.24382 -0.23627 -0.23434 -0.17657 -0.17358 -0.16465</array>
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                            dictRef="x:d"
                            size="3">-4.63183202e-02 -2.63458383e-01 -9.99273152e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1177 -0.6696 -2.5399</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.5349 -120.7690 -131.2679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3935 -0.9426 1.8257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0110 5.7550 -4.7440 13.3935 -0.9426 1.8257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.5683 12.2769 50.0238 3.2042 -14.5839 -16.2676 -0.5160 -4.4756 16.5526 71.8380</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15149.4297 -2380.5515 -987.7970 250.7847 -2.4536 -478.1947 -9.4751 68.6982 -14.5546 -2033.2310 -2553.4798 -460.4463 -3.7487 25.1009 175.6349</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">-1234.4144339</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.304E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.905E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7516635,4.278677,-3.5270135,9.957752,-0.7008055,1.3573506</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N3O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0463183 -0.2634584 -0.9992732</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="-5.09509667"
                        y3="-3.1025857"
                        z3="1.71379492">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004762 -0.000030437 -0.000000775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008696 -0.000011118 -0.000008771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007467 0.000028031 0.000010222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008348 0.000007746 0.000006779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003769 -0.000009973 -0.000017809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013367 0.000003560 -0.000019742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015650 0.000012139 -0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028037 -0.000001786 0.000006314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023512 -0.000012547 -0.000025673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029629 0.000033541 0.000101712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011183 -0.000016568 0.000104073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000094312 -0.000007115 -0.000087176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000104574 -0.000009482 -0.000094655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035422 0.000022287 0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000048853 0.000015820 0.000002146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012588 -0.000059897 -0.000043536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018544 0.000014803 -0.000052777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011765 0.000061888 -0.000039858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000052229 -0.000009256 -0.000044036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001027 0.000054052 0.000009332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000032562 -0.000012003 0.000077161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000031703 -0.000050102 -0.000007735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000036375 -0.000002029 -0.000025324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013027 -0.000001434 0.000016127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021909 0.000007647 0.000023861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010484 0.000019379 0.000015976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000202 -0.000001284 0.000021915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007009 -0.000014375 -0.000003556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006290 -0.000003706 0.000000705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000013071 -0.000004696 0.000005196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006716 -0.000000019 -0.000009471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006655 -0.000001436 0.000012802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000989 0.000006806 0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000268 0.000018705 0.000003066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000605 -0.000003280 0.000019161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000298 -0.000014298 0.000005769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001786 -0.000012442 0.000001180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004631 -0.000018655 0.000008293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003793 0.000002137 0.000011810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000009514 0.000007739 0.000011243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000110 0.000002614 0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003153 -0.000001650 0.000005041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002020 -0.000008835 0.000007713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001315 -0.000000469 -0.000006178</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.63012714"
                        y3="2.73726423"
                        z3="-1.18650351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.78815013"
                        y3="3.21278506"
                        z3="1.67298946"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.98770792"
                        y3="-2.48324586"
                        z3="-1.2410227"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.71172592"
                        y3="-0.86496181"
                        z3="1.7942852"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.53947506"
                        y3="2.56172255"
                        z3="-0.18721813"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.63149411"
                        y3="1.05001183"
                        z3="1.74391192"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.83623129"
                        y3="-2.58994105"
                        z3="-0.37207961"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.00953116"
                        y3="-0.27256485"
                        z3="-0.91578481"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.73787735"
                        y3="-0.32156393"
                        z3="-0.31683871"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.7225102"
                        y3="0.30911068"
                        z3="-0.36119276"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46148545"
                        y3="-0.24574329"
                        z3="-1.06921105"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45093363"
                        y3="0.09673515"
                        z3="-1.09734969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2401531"
                        y3="-0.21976132"
                        z3="-0.12725519"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.25064061"
                        y3="-0.05640601"
                        z3="-0.1391532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11863547"
                        y3="-1.68535758"
                        z3="0.0520139"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.82910295"
                        y3="0.51555259"
                        z3="-0.81800237"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95117061"
                        y3="1.70528489"
                        z3="0.01410625"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.89894041"
                        y3="-0.38568658"
                        z3="-0.88684271"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0454147"
                        y3="-1.77528845"
                        z3="1.26086004"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.54513547"
                        y3="2.00616131"
                        z3="-0.67029434"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.87159157"
                        y3="1.88836423"
                        z3="1.21720685"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.79410536"
                        y3="-1.90241373"
                        z3="-0.7790622"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.44418887"
                        y3="0.68251805"
                        z3="-1.6630436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36456112"
                        y3="-1.09259952"
                        z3="-1.79453293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.54405892"
                        y3="-0.83423771"
                        z3="-1.68468671"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.23637899"
                        y3="0.91836452"
                        z3="-1.81913241"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.32051634"
                        y3="-1.04449818"
                        z3="0.62533392"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.27036002"
                        y3="0.72944492"
                        z3="0.43598377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.11612715"
                        y3="0.87044827"
                        z3="0.4526643"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.48790082"
                        y3="-0.87395878"
                        z3="0.57873171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.06787991"
                        y3="-1.1445068"
                        z3="-1.46304882"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.20881284"
                        y3="-2.2582983"
                        z3="0.3017833"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.61876816"
                        y3="-2.25897677"
                        z3="-0.77284936"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.74077176"
                        y3="0.31769407"
                        z3="-0.2264947"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.09311799"
                        y3="0.33592127"
                        z3="-1.89040251"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.98578704"
                        y3="2.17430531"
                        z3="0.27124331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.37843263"
                        y3="2.33481982"
                        z3="-0.810476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.78636584"
                        y3="-0.09690143"
                        z3="-0.29647667"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.13252204"
                        y3="-0.15079412"
                        z3="-1.95666204"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.72586153"
                        y3="-3.16633209"
                        z3="2.48152674"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.45128689"
                        y3="3.70946188"
                        z3="-1.07071328"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.41348193"
                        y3="3.33942539"
                        z3="2.43732739"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.92193254"
                        y3="-3.47297213"
                        z3="-1.15853298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.1436999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21N3O8)]</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="-5.0951"
                        y3="-3.10259"
                        z3="1.7138"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.63013"
                        y3="2.73726"
                        z3="-1.1865"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.78815"
                        y3="3.21279"
                        z3="1.67299"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.98771"
                        y3="-2.48325"
                        z3="-1.24102"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.71173"
                        y3="-0.86496"
                        z3="1.79429"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.53948"
                        y3="2.56172"
                        z3="-0.18722"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.63149"
                        y3="1.05001"
                        z3="1.74391"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.83623"
                        y3="-2.58994"
                        z3="-0.37208"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.00953"
                        y3="-0.27257"
                        z3="-0.91579"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.73788"
                        y3="-0.32156"
                        z3="-0.31684"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.72251"
                        y3="0.30911"
                        z3="-0.36119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46149"
                        y3="-0.24574"
                        z3="-1.06921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45093"
                        y3="0.09674"
                        z3="-1.09735"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.24015"
                        y3="-0.21976"
                        z3="-0.12726"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.25064"
                        y3="-0.05641"
                        z3="-0.13915"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11864"
                        y3="-1.68536"
                        z3="0.05201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8291"
                        y3="0.51555"
                        z3="-0.8180"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95117"
                        y3="1.70529"
                        z3="0.01411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.89894"
                        y3="-0.38569"
                        z3="-0.88684"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.04542"
                        y3="-1.77529"
                        z3="1.26086"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.54514"
                        y3="2.00616"
                        z3="-0.67029"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.87159"
                        y3="1.88836"
                        z3="1.21721"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.79411"
                        y3="-1.90241"
                        z3="-0.77906"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.44419"
                        y3="0.68252"
                        z3="-1.66304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36456"
                        y3="-1.0926"
                        z3="-1.79453"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.54406"
                        y3="-0.83424"
                        z3="-1.68469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.23638"
                        y3="0.91837"
                        z3="-1.81913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.32052"
                        y3="-1.0445"
                        z3="0.62533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.27036"
                        y3="0.72945"
                        z3="0.43598"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.11613"
                        y3="0.87045"
                        z3="0.45266"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.4879"
                        y3="-0.87396"
                        z3="0.57873"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.06788"
                        y3="-1.14451"
                        z3="-1.46305"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.20881"
                        y3="-2.2583"
                        z3="0.30178"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.61877"
                        y3="-2.25898"
                        z3="-0.77285"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.74077"
                        y3="0.31769"
                        z3="-0.2265"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.09312"
                        y3="0.33592"
                        z3="-1.8904"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.98579"
                        y3="2.1743"
                        z3="0.27124"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.37843"
                        y3="2.33482"
                        z3="-0.81048"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.78637"
                        y3="-0.0969"
                        z3="-0.29648"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.13252"
                        y3="-0.15079"
                        z3="-1.95666"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.72586"
                        y3="-3.16633"
                        z3="2.48153"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.45129"
                        y3="3.70946"
                        z3="-1.07071"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.41348"
                        y3="3.33943"
                        z3="2.43733"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.92193"
                        y3="-3.47297"
                        z3="-1.15853"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 3 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.1436999999998</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/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/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-12918.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=000166909-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">000166909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000140 0.000037 0.053289 0.017287</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.717136e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1898.3698132177</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-5.095097"
                                 y3="-3.102586"
                                 z3="1.713795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.630127"
                                 y3="2.737264"
                                 z3="-1.186504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.78815"
                                 y3="3.212785"
                                 z3="1.672989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.987708"
                                 y3="-2.483246"
                                 z3="-1.241023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.711726"
                                 y3="-0.864962"
                                 z3="1.794285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.539475"
                                 y3="2.561723"
                                 z3="-0.187218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.631494"
                                 y3="1.050012"
                                 z3="1.743912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.836231"
                                 y3="-2.589941"
                                 z3="-0.37208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.009531"
                                 y3="-0.272565"
                                 z3="-0.915785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.737877"
                                 y3="-0.321564"
                                 z3="-0.316839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.72251"
                                 y3="0.309111"
                                 z3="-0.361193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.461485"
                                 y3="-0.245743"
                                 z3="-1.069211">
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                           <atom elementType="C"
                                 id="a13"
                                 x3="2.450934"
                                 y3="0.096735"
                                 z3="-1.09735">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.240153"
                                 y3="-0.219761"
                                 z3="-0.127255">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.250641"
                                 y3="-0.056406"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.118635"
                                 y3="-1.685358"
                                 z3="0.052014">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.829103"
                                 y3="0.515553"
                                 z3="-0.818002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.951171"
                                 y3="1.705285"
                                 z3="0.014106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.89894"
                                 y3="-0.385687"
                                 z3="-0.886843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.045415"
                                 y3="-1.775288"
                                 z3="1.26086">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.545135"
                                 y3="2.006161"
                                 z3="-0.670294">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.871592"
                                 y3="1.888364"
                                 z3="1.217207">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.794105"
                                 y3="-1.902414"
                                 z3="-0.779062">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.444189"
                                 y3="0.682518"
                                 z3="-1.663044">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.364561"
                                 y3="-1.0926"
                                 z3="-1.794533">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.544059"
                                 y3="-0.834238"
                                 z3="-1.684687">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="2.236379"
                                 y3="0.918365"
                                 z3="-1.819132">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.320516"
                                 y3="-1.044498"
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.27036"
                                 y3="0.729445"
                                 z3="0.435984">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.116127"
                                 y3="0.870448"
                                 z3="0.452664">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.487901"
                                 y3="-0.873959"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.06788"
                                 y3="-1.144507"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.208813"
                                 y3="-2.258298"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.618768"
                                 y3="-2.258977"
                                 z3="-0.772849">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.740772"
                                 y3="0.317694"
                                 z3="-0.226495">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.093118"
                                 y3="0.335921"
                                 z3="-1.890403">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.985787"
                                 y3="2.174305"
                                 z3="0.271243">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.378433"
                                 y3="2.33482"
                                 z3="-0.810476">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.786366"
                                 y3="-0.096901"
                                 z3="-0.296477">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.132522"
                                 y3="-0.150794"
                                 z3="-1.956662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.725862"
                                 y3="-3.166332"
                                 z3="2.481527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.451287"
                                 y3="3.709462"
                                 z3="-1.070713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.413482"
                                 y3="3.339425"
                                 z3="2.437327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.921933"
                                 y3="-3.472972"
                                 z3="-1.158533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 3 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.405410 3.080962 4.635962 4.173543 1.784725 0.000000 7.480291 7.189146 4.523217 6.152084 7.171553 4.994446 4.699798 4.478109 2.098496 5.057112 2.787597 4.044910 2.186981 2.660248 1.107881 5.839126 6.089852 2.987768 4.204977 6.754088 5.882242 3.965375 4.767959 4.145767 4.584609 3.084350 2.533440 3.103879 2.390707 0.000000 7.042088 8.174553 5.365680 5.113666 7.301526 6.137190 4.714729 3.059950 2.186512 5.330661 2.697516 4.325277 2.163084 2.892866 1.113573 5.689380 6.617110 3.610956 3.744530 6.630378 6.800932 4.414458 3.719181 4.786388 4.530083 2.498022 3.085838 2.813976 3.193632 1.788034 0.000000 6.370459 6.900138 7.148544 6.073375 6.640197 5.326997 6.786333 4.180904 1.031109 4.058918 4.084533 2.713037 2.711709 2.085774 2.082207 4.484957 5.210790 5.038179 4.924120 5.827808 5.642258 6.281539 4.835232 3.112637 2.455472 2.505365 3.014071 2.509779 2.984780 2.971333 2.501705 0.000000 2.502932 5.747469 9.785927 9.327746 3.230096 4.856034 9.548596 7.084965 3.972826 2.100843 7.421210 2.547254 6.287805 2.866240 4.992943 1.103821 3.401986 8.188902 8.405663 2.127495 4.573434 9.128294 8.083414 3.618507 2.542863 6.250564 6.651284 2.267964 3.564017 5.340124 4.904306 3.884827 0.000000 2.668701 5.114331 11.154031 10.619172 3.118976 4.974634 11.061255 8.470960 5.038593 2.176576 8.737360 2.965605 7.458912 3.998779 6.301020 1.122306 2.782858 9.475153 9.700978 2.133531 4.267006 10.546454 9.419626 3.764789 2.736005 7.359852 7.627795 3.782637 4.647987 6.647120 6.405970 4.866527 1.772797 0.000000 3.984964 2.605413 11.083672 12.100900 2.341596 3.143711 11.564914 10.009721 5.821470 2.104377 9.464244 3.432398 8.240829 4.533683 7.001959 2.592511 1.104613 9.793725 10.683364 2.660135 2.115993 10.824673 10.780438 3.614447 3.980763 8.490683 8.156730 4.703174 4.537951 6.912587 7.370356 6.116170 3.650429 2.862976 0.000000 4.981323 2.559356 10.890986 11.452253 3.924503 3.204503 11.346166 9.518364 5.230407 2.178318 8.947318 2.817478 7.589392 4.273501 6.592729 2.967856 1.118935 9.343526 10.068221 3.793407 2.139779 10.552856 10.198157 2.681165 3.081377 7.729040 7.352948 4.739938 4.492262 6.658108 7.132338 5.386112 3.884103 2.864861 1.785603 0.000000 9.758444 8.756479 2.508355 5.743802 9.338283 6.552810 3.229946 4.882127 4.031663 7.196031 2.102780 6.109519 2.544683 4.873287 2.855736 8.088132 8.062904 1.103660 3.399246 9.004379 7.591413 2.129054 4.581789 5.954119 6.600479 3.615538 2.551209 5.387979 4.497727 2.286610 3.410297 4.747258 7.617215 8.864162 8.935747 8.562773 0.000000 11.210937 10.023703 2.665762 5.097931 10.901133 7.945640 3.121825 4.973876 5.088895 8.554212 2.176140 7.315103 2.967587 6.209765 3.993960 9.439591 9.385548 1.121964 2.770906 10.487723 8.930719 2.134017 4.257690 7.071432 7.627814 3.764585 2.759008 6.779333 6.003312 3.792433 4.536666 5.577852 8.938689 10.102179 10.334802 9.740232 1.770690 0.000000 11.466541 11.796650 3.978599 2.574364 11.711845 9.698017 2.345758 3.166069 5.812592 9.526914 2.104409 8.285307 3.435695 7.029630 4.538633 10.037614 10.645904 2.590806 1.104289 11.071123 10.550001 2.658821 2.115974 8.379561 8.347047 3.603241 3.993952 7.228793 7.142600 4.827847 4.454954 5.929541 9.270534 10.638060 11.534804 11.004140 3.650195 2.856525 0.000000 11.260085 11.169988 4.960506 2.585307 11.496841 9.257009 3.922392 3.184448 5.229081 9.022315 2.178341 7.646275 2.826765 6.630420 4.287336 9.590285 10.048609 2.953734 1.119932 10.797307 9.998212 3.781494 2.137625 7.628052 7.557747 2.690949 3.090252 7.007647 6.891769 4.793664 4.498272 5.184758 8.894943 10.046567 11.020049 10.237431 3.870157 2.839132 1.785114 0.000000 0.995661 6.950976 12.324419 12.309822 2.401834 6.686786 12.137181 9.995445 7.267073 4.458211 10.460951 5.638594 9.503471 5.967379 8.075345 3.267873 5.024674 11.111516 11.487572 1.971811 6.171124 11.809085 11.085966 6.539151 5.820945 9.549220 9.928630 5.230173 6.262014 8.199066 7.804741 7.294855 3.451282 3.555266 4.412714 5.637368 10.454692 11.966484 12.233973 12.111792 0.000000 7.367792 0.995269 10.612288 13.008814 5.403832 2.398519 11.739797 11.244045 6.760257 4.444465 9.809401 4.958081 8.688936 5.836314 7.743733 5.669265 3.263745 9.674698 11.132441 5.973562 1.970452 10.729064 11.685301 4.307654 5.754267 9.216709 8.212829 6.522268 5.350774 7.315163 8.478251 7.360445 6.521242 6.033579 3.507221 3.490123 8.679964 9.928784 11.890025 11.300597 7.744052 0.000000 12.347196 11.638559 0.995636 6.911114 11.910526 9.362078 2.402034 6.748175 7.313858 10.234043 4.458016 9.336185 5.637878 7.969677 5.958117 11.036277 11.112244 3.268144 5.019095 11.701833 10.517079 1.971780 6.181073 9.252848 9.901992 6.530241 5.837205 8.237040 7.449236 5.338726 6.051212 7.993375 10.499477 11.928679 11.859350 11.753252 3.455883 3.553700 4.406934 5.618515 12.900070 11.423068 0.000000 11.391330 13.115560 7.348628 0.995333 12.282625 11.264068 5.382000 2.397583 6.727409 10.195673 4.447175 8.983579 4.979396 7.933624 5.876481 10.270053 11.472100 5.663332 3.263688 11.358623 11.824499 5.957456 1.970443 9.354925 8.645036 4.318540 5.770922 7.844280 8.481266 6.675105 5.425274 6.307489 9.326225 10.617387 12.298639 11.677956 6.523569 6.019467 3.487029 3.506714 12.207178 13.451587 7.719941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21N3O8</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="-5.176485"
                                 y3="-2.972609"
                                 z3="1.777033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.579942"
                                 y3="2.791705"
                                 z3="-1.290824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.811117"
                                 y3="3.175756"
                                 z3="1.679312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.948544"
                                 y3="-2.618632"
                                 z3="-1.060487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.756382"
                                 y3="-0.72377"
                                 z3="1.787827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.504212"
                                 y3="2.609871"
                                 z3="-0.261993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.617189"
                                 y3="1.002243"
                                 z3="1.820503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.785685"
                                 y3="-2.665546"
                                 z3="-0.214827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.004932"
                                 y3="-0.301695"
                                 z3="-0.868732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.74944"
                                 y3="-0.272263"
                                 z3="-0.313727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.720491"
                                 y3="0.234151"
                                 z3="-0.285962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.463349"
                                 y3="-0.23855"
                                 z3="-1.052525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.454121"
                                 y3="0.022175"
                                 z3="-1.031152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.252716"
                                 y3="-0.206277"
                                 z3="-0.097049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.240439"
                                 y3="-0.084303"
                                 z3="-0.083557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.157256"
                                 y3="-1.618742"
                                 z3="0.088322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.820608"
                                 y3="0.568318"
                                 z3="-0.85106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.968189"
                                 y3="1.636342"
                                 z3="0.053072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.891095"
                                 y3="-0.494353"
                                 z3="-0.777906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.099317"
                                 y3="-1.659517"
                                 z3="1.287978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.513402"
                                 y3="2.057607"
                                 z3="-0.741475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.877591"
                                 y3="1.837893"
                                 z3="1.261587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.759595"
                                 y3="-2.005536"
                                 z3="-0.629239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.423626"
                                 y3="0.672301"
                                 z3="-1.671702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.372272"
                                 y3="-1.106874"
                                 z3="-1.752791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.538395"
                                 y3="-0.926293"
                                 z3="-1.591201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.26173"
                                 y3="0.826678"
                                 z3="-1.778038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.355591"
                                 y3="-1.008173"
                                 z3="0.677172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.273502"
                                 y3="0.758704"
                                 z3="0.439162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.114663"
                                 y3="0.860854"
                                 z3="0.480587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.455643"
                                 y3="-0.885214"
                                 z3="0.659593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.054965"
                                 y3="-1.189468"
                                 z3="-1.390787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.260119"
                                 y3="-2.199344"
                                 z3="0.364847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.657378"
                                 y3="-2.206942"
                                 z3="-0.726214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.74224"
                                 y3="0.402127"
                                 z3="-0.265275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.075193"
                                 y3="0.363079"
                                 z3="-1.921143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.007902"
                                 y3="2.128194"
                                 z3="0.285443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.415448"
                                 y3="2.235418"
                                 z3="-0.783511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.776361"
                                 y3="-0.203774"
                                 z3="-0.185181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.140927"
                                 y3="-0.293396"
                                 z3="-1.850961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.817058"
                                 y3="-3.00444"
                                 z3="2.538607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.386169"
                                 y3="3.763693"
                                 z3="-1.199984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.429614"
                                 y3="3.313459"
                                 z3="2.44729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.865228"
                                 y3="-3.604443"
                                 z3="-0.951292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 3 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3376464 0.0754147 0.0681328</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= 16290 NPrTT= 83167 LenC2= 12257 LenP2D= 37266.</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= 3.57D-03 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44.</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">-1233.83535368386</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.99626085587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160907172002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.11249363827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116232782403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.08978250677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.022711131502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.33308063147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.243298124702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.39145736307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058376731600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41400232698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022544963908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41434723872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344911743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41436997145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022732732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441122233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041250882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41440590779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005314547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441184894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005941158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441196334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441198201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441198262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441198303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.41441198306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1234.41441198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.228962043384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.690400345922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.328654077338e+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=699680134.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244306 IEndB=      244306 NGot=   939524096 MDV=   250017035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017035 LenY=   249942610</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523380 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=699448884.</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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.12D+02 5.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.92D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.78D-01 4.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.92D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.42D-08 1.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.98D-12 1.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.97D-16 1.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 627 with 135 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 178.81 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">207.632 -3.300 187.366 -0.528 0.151 141.446</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">312.566 -13.768 319.998 2.200 0.126 236.849</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">PT3662.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 23:50:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.81982 -18.81866 -18.81267 -18.81063 -18.77875 -18.77761 -18.77160 -18.76931 -14.00575 -14.00521 -13.97609 -10.04822 -10.04703 -10.04120 -10.03885 -9.95390 -9.95240 -9.94459 -9.94396 -9.92292 -9.92099 -9.91076 -9.91019 -1.02692 -1.02578 -1.01963 -1.01735 -0.94773 -0.94656 -0.94035 -0.93832 -0.85907 -0.85773 -0.81471 -0.70595 -0.70554 -0.69901 -0.67744 -0.64003 -0.61354 -0.56818 -0.56750 -0.56197 -0.54609 -0.51933 -0.51253 -0.46725 -0.46609 -0.46071 -0.45875 -0.44999 -0.44225 -0.43098 -0.43089 -0.42720 -0.42232 -0.41886 -0.41695 -0.41117 -0.40318 -0.39633 -0.39436 -0.38782 -0.38118 -0.36867 -0.36087 -0.35883 -0.35600 -0.34473 -0.34344 -0.33795 -0.33750 -0.33514 -0.33423 -0.32867 -0.30806 -0.30291 -0.29453 -0.28626 -0.28510 -0.27842 -0.27661 -0.24462 -0.24381 -0.23627 -0.23434 -0.17657 -0.17358 -0.16465</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.06059 -0.05947 -0.05259 -0.05040 0.02881 0.02952 0.03527 0.03687 0.05800 0.06604 0.07113 0.09048 0.09851 0.10716 0.11068 0.11110 0.11670 0.12010 0.12618 0.12913 0.13012 0.13435 0.13907 0.14655 0.15371 0.15535 0.15856 0.16270 0.16897 0.17608 0.17709 0.18619 0.18942 0.18982 0.19815 0.20587 0.21053 0.21488 0.21721 0.22025 0.23396 0.24373 0.24443 0.24886 0.25089 0.25876 0.25979 0.27924 0.28636 0.29335 0.30579 0.31035 0.32047 0.33533 0.33933 0.34291 0.34752 0.35106 0.35592 0.36026 0.36431 0.37224 0.37557 0.37784 0.38606 0.39351 0.40719 0.42152 0.42806 0.43076 0.43372 0.44326 0.45867 0.46258 0.46704 0.47889 0.48642 0.49162 0.49530 0.50314 0.50849 0.51525 0.54912 0.56538 0.58603 0.59916 0.60161 0.60694 0.60849 0.61740 0.62419 0.63653 0.64001 0.64918 0.65830 0.66756 0.68849 0.69871 0.73405 0.74371 0.74723 0.75180 0.77287 0.77678 0.79124 0.79676 0.80668 0.81850 0.82447 0.83645 0.84140 0.85099 0.85786 0.86132 0.86469 0.87469 0.87678 0.89264 0.90106 0.90768 0.93860 0.95311 0.95879 0.96347 0.96943 0.97324 0.98393 1.00898 1.01543 1.03557 1.05094 1.05247 1.06104 1.08397 1.08863 1.09457 1.10918 1.13434 1.14371 1.14755 1.16241 1.18926 1.20620 1.24630 1.24993 1.33905 1.35589 1.36200 1.42063 1.49450 1.51074 1.54640 1.55210 1.56947 1.57278 1.59642 1.67338 1.67518 1.69920 1.70619 22.36735 22.36786 22.38734 22.39005 22.51430 22.54953 22.57052 22.59359 22.61293 22.61352 22.63837 22.65995 31.51530 31.52480 31.52631 41.44045 41.44154 41.44786 41.44943 41.51079 41.51238 41.52801 41.53173</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.416581 -0.419065 -0.415729 -0.417239 -0.228550 -0.223261 -0.229501 -0.229450 -0.283120 -0.108743 -0.111004 -0.372565 -0.368783 -0.370239 -0.364993 -0.435712 -0.440397 -0.432912 -0.440611 0.197983 0.194137 0.197210 0.195348 0.243699 0.181833 0.211982 0.215448 0.176864 0.256727 0.197025 0.232508 0.237543 0.266199 0.232329 0.292514 0.230308 0.268341 0.233343 0.292648 0.229872 0.382621 0.379826 0.382378 0.379768</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O O O O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.033960 -0.039239 -0.033351 -0.037471 -0.228550 -0.223261 -0.229501 -0.229450 -0.045578 -0.108743 -0.111004 0.052967 0.058648 0.063352 0.064541 0.062816 0.082425 0.068772 0.081908 0.197983 0.194137 0.197210 0.195348</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">-3.91255852e-02 -2.90580850e-01 -9.92057774e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07631698e+02 -3.29978893e+00 1.87365501e+02 -5.27518742e-01 1.51060790e-01 1.41445770e+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">-4.6979 -0.0008 -0.0007 -0.0006 0.9119 5.1382 10.0545 10.6986 20.5717</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">9.7503 10.6276 20.5435 29.2114 34.3244 35.8914 39.4488 46.8749 49.1421 53.7490 57.7896 59.9895 80.8675 121.8392 130.5637 154.1939 183.3531 191.6388 195.9507 210.3302 218.0090 269.6098 282.5583 296.1899 323.4576 324.7129 335.8822 346.2386 433.6845 444.8667 473.7028 485.1131 486.6807 496.7213 501.3641 506.5640 526.7370 593.1294 600.9898 618.7592 619.5470 631.8929 633.2529 647.9808 649.7762 702.6276 786.3636 798.2323 825.0028 829.0982 860.5100 861.7048 893.1436 897.3379 969.2024 970.9850 978.7365 979.5388 1013.3277 1020.7083 1025.1371 1041.1758 1047.2801 1048.6635 1060.1076 1085.8256 1114.6684 1143.3320 1147.3173 1153.7097 1157.7665 1207.3218 1225.9952 1241.9064 1245.1783 1245.2267 1258.5292 1259.7591 1266.6376 1271.6238 1285.9159 1287.7290 1296.2219 1306.5028 1321.3993 1346.7828 1378.1757 1381.2760 1382.9976 1388.4592 1391.1685 1400.4686 1433.1728 1433.6356 1444.1752 1445.8337 1457.8122 1467.9428 1472.4850 1483.5491 1492.8420 1674.6304 1675.7543 1679.4555 1682.3506 2831.2672 2835.1207 2856.8635 2858.2354 2863.5052 2872.2511 2915.5673 2931.9060 3009.3200 3049.3253 3050.6157 3052.1258 3054.8441 3057.9311 3059.1105 3079.6907 3411.6563 3515.4505 3515.4616 3521.1302 3521.3752</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">7.3745 7.3659 7.5080 7.1604 11.1426 9.8018 5.4054 9.3205 8.9234 8.4796 4.2921 3.4512 3.6487 2.2942 2.6940 2.9394 2.6997 3.4431 3.8450 3.9374 4.1554 3.1288 5.0745 4.9737 3.4847 3.8076 3.8819 4.3144 3.2342 3.4425 2.3630 2.0134 2.0842 2.6468 2.6888 2.7280 3.8817 4.0100 4.0637 1.7576 1.7864 1.4980 1.5180 2.5881 2.7606 1.2717 1.2152 1.3442 4.0764 3.3765 4.1355 4.0438 4.1927 4.1665 2.5187 2.4882 2.2354 2.2379 2.8987 2.5257 2.9348 2.3657 2.3880 2.3765 2.1372 2.8707 1.9402 3.6345 1.6440 2.1486 1.7219 1.7671 1.2895 1.2783 1.3952 1.4077 1.4914 1.4708 1.3543 1.4328 1.7788 1.9559 1.2631 1.3878 1.6404 1.4477 1.4944 1.5855 1.5576 1.5627 1.5657 1.3942 1.0996 1.1011 1.1155 1.1158 1.2003 1.0881 1.0993 1.0914 1.0806 8.4609 8.4910 8.3449 8.4380 1.0711 1.0711 1.0719 1.0706 1.0711 1.0710 1.0689 1.0662 1.0928 1.0850 1.0866 1.0879 1.0889 1.0846 1.0859 1.0902 1.0735 1.0641 1.0641 1.0641 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0004 0.0005 0.0019 0.0036 0.0077 0.0074 0.0050 0.0121 0.0127 0.0144 0.0084 0.0073 0.0141 0.0201 0.0271 0.0412 0.0535 0.0745 0.0870 0.1026 0.1164 0.1340 0.2387 0.2571 0.2148 0.2365 0.2580 0.3047 0.3584 0.4014 0.3124 0.2792 0.2909 0.3848 0.3982 0.4124 0.6345 0.8312 0.8648 0.3965 0.4040 0.3524 0.3587 0.6403 0.6867 0.3699 0.4427 0.5046 1.6347 1.3675 1.8042 1.7691 1.9705 1.9767 1.3940 1.3822 1.2616 1.2651 1.7537 1.5503 1.8171 1.5110 1.5432 1.5398 1.4151 1.9942 1.4203 2.7992 1.2751 1.6850 1.3599 1.5176 1.1419 1.1617 1.2745 1.2860 1.3918 1.3752 1.2802 1.3650 1.7331 1.9109 1.2504 1.3957 1.6876 1.5472 1.6723 1.7823 1.7553 1.7750 1.7853 1.6111 1.3307 1.3334 1.3707 1.3743 1.5030 1.3815 1.4043 1.4153 1.4188 13.9798 14.0485 13.8678 14.0709 5.0586 5.0727 5.1546 5.1533 5.1745 5.2057 5.3532 5.3997 5.8309 5.9441 5.9581 5.9708 5.9873 5.9753 5.9871 6.0924 7.3620 7.7482 7.7483 7.7734 7.7745</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.5564 0.5957 0.1058 0.0921 1.5968 0.3768 0.4648 1.1735 0.4325 0.1600 1.6183 0.1279 0.3109 3.2145 2.7515 1.1980 0.4354 9.0671 5.3695 3.2536 2.3339 7.1987 1.4549 0.2648 6.3052 1.3195 8.5753 0.2427 0.4239 32.2001 30.6697 33.3636 33.7451 4.6923 48.4927 40.7369 32.8420 38.2255 7.3084 31.2175 81.1176 54.6669 273.1456 11.5937 97.9105 93.7974 1.7915 13.2569 14.8642 13.8252 0.0429 0.6400 7.6815 11.5777 117.3666 10.9402 14.6509 15.9234 182.9776 130.6268 582.2027 291.6570 198.9683 40.0622 20.4886 2.9762 0.4705 54.0406 13.2048 112.1589 14.3469 11.8944 2.1808 19.5087 9.7918 21.0912 18.4799 10.6593 9.2469 11.1766 22.1808 3.7203 1.0905 1.3077 13.2331 0.0550 14.1372 13.2977 15.9834 17.4417 18.0883 0.5508 44.7383 5.8894 22.9316 14.9861 23.1627 12.5228 6.0619 10.8924 6.4248 137.3195 272.3675 276.1918 189.3329 86.1118 77.3461 186.1094 36.1821 65.7248 113.9781 17.2136 117.4880 19.4725 5.8371 13.8637 31.1670 2.6788 6.6296 17.8226 20.4406 1.9817 31.2950 24.4437 31.4063 25.1399</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="-0.361193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.461485"
                        y3="-0.245743"
                        z3="-1.069211"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.450934"
                        y3="0.096735"
                        z3="-1.09735"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.240153"
                        y3="-0.219761"
                        z3="-0.127255"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.250641"
                        y3="-0.056406"
                        z3="-0.139153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.118635"
                        y3="-1.685358"
                        z3="0.052014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.829103"
                        y3="0.515553"
                        z3="-0.818002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.951171"
                        y3="1.705285"
                        z3="0.014106"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.89894"
                        y3="-0.385687"
                        z3="-0.886843"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.045415"
                        y3="-1.775288"
                        z3="1.26086"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.545135"
                        y3="2.006161"
                        z3="-0.670294"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.871592"
                        y3="1.888364"
                        z3="1.217207"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.794105"
                        y3="-1.902414"
                        z3="-0.779062"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.444189"
                        y3="0.682518"
                        z3="-1.663044"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.364561"
                        y3="-1.0926"
                        z3="-1.794533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.544059"
                        y3="-0.834238"
                        z3="-1.684687"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.236379"
                        y3="0.918365"
                        z3="-1.819132"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.320516"
                        y3="-1.044498"
                        z3="0.625334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.27036"
                        y3="0.729445"
                        z3="0.435984"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.116127"
                        y3="0.870448"
                        z3="0.452664"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.487901"
                        y3="-0.873959"
                        z3="0.578732"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.06788"
                        y3="-1.144507"
                        z3="-1.463049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.208813"
                        y3="-2.258298"
                        z3="0.301783"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.618768"
                        y3="-2.258977"
                        z3="-0.772849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.740772"
                        y3="0.317694"
                        z3="-0.226495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.093118"
                        y3="0.335921"
                        z3="-1.890403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.985787"
                        y3="2.174305"
                        z3="0.271243"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.378433"
                        y3="2.33482"
                        z3="-0.810476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.786366"
                        y3="-0.096901"
                        z3="-0.296477"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.132522"
                        y3="-0.150794"
                        z3="-1.956662"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.725862"
                        y3="-3.166332"
                        z3="2.481527"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.451287"
                        y3="3.709462"
                        z3="-1.070713"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.413482"
                        y3="3.339425"
                        z3="2.437327"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.921933"
                        y3="-3.472972"
                        z3="-1.158533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.1436999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21N3O8/c16-9(17)5-14(6-10(18)19)3-1-13-2-4-15(7-11(20)21)8-12(22)23/h13,16,18,20,22H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,18,19,20,21,22,23,9,10,11,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,18,20,22)(17,19,21,23)/CRV:9.3,10.3,11.3,12.3,17.1,19.1,21.1,23.1/rA:44OOOOO1O1O1O1NNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s9s12;s9s13;s10;s10;s11;s11;s1s5s16;s2s6s17;s3s7s18;s4s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
