<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281618</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1936"
                        y3="2.7575"
                        z3="0.15951"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.56205"
                        y3="-1.81306"
                        z3="1.78873"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.7139"
                        y3="0.48119"
                        z3="-0.44093"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.72137"
                        y3="1.79242"
                        z3="2.15406"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.59412"
                        y3="-2.11426"
                        z3="-0.14005"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.08549"
                        y3="-0.31382"
                        z3="1.62119"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.47898"
                        y3="1.15982"
                        z3="-2.05584"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.53362"
                        y3="0.64204"
                        z3="0.1617"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.96848"
                        y3="1.10134"
                        z3="-2.4210"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.2832"
                        y3="1.64421"
                        z3="-2.50274"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.12957"
                        y3="-0.66193"
                        z3="-2.41005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.85369"
                        y3="0.82647"
                        z3="0.07213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.22514"
                        y3="1.51091"
                        z3="-1.18134"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.30967"
                        y3="0.14609"
                        z3="0.83674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.23228"
                        y3="0.99408"
                        z3="-1.25549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.60477"
                        y3="1.80238"
                        z3="0.95622"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.17264"
                        y3="-1.38496"
                        z3="0.72356"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.80392"
                        y3="0.17707"
                        z3="0.55018"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1949"
                        y3="3.65103"
                        z3="0.76296"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.78405"
                        y3="-3.25534"
                        z3="1.95036"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.36712"
                        y3="0.70894"
                        z3="-2.29842"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.11867"
                        y3="0.16186"
                        z3="-0.15461"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.54741"
                        y3="2.99126"
                        z3="0.64005"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.47622"
                        y3="-3.90644"
                        z3="2.47459"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.34323"
                        y3="-1.32895"
                        z3="-0.27305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.60513"
                        y3="0.05161"
                        z3="-0.25511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.22433"
                        y3="2.62417"
                        z3="-1.0340"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33971"
                        y3="0.43339"
                        z3="1.92922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.33402"
                        y3="0.11094"
                        z3="-1.92834"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.95154"
                        y3="1.76813"
                        z3="-1.59767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.45886"
                        y3="1.4359"
                        z3="-3.2634"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.44459"
                        y3="2.52979"
                        z3="-1.97152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.9014"
                        y3="3.86205"
                        z3="1.80687"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08261"
                        y3="4.55045"
                        z3="0.13157"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61312"
                        y3="-3.2476"
                        z3="2.68253"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.11227"
                        y3="-3.66856"
                        z3="0.9812"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.61608"
                        y3="0.74798"
                        z3="-0.94937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.36979"
                        y3="0.55595"
                        z3="0.84624"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3638"
                        y3="3.7089"
                        z3="0.78286"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.68404"
                        y3="2.18498"
                        z3="1.37243"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.69163"
                        y3="2.5331"
                        z3="-0.35866"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.29897"
                        y3="-4.94527"
                        z3="2.77596"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.87466"
                        y3="-3.36828"
                        z3="3.34674"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.27259"
                        y3="-3.91118"
                        z3="1.71481"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.83499"
                        y3="-1.87342"
                        z3="0.53928"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.94919"
                        y3="-1.7260"
                        z3="-1.21786"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.40867"
                        y3="-1.58172"
                        z3="-0.22072"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.93054"
                        y3="-1.26224"
                        z3="-2.55547"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.24939"
                        y3="-1.00778"
                        z3="-2.77015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C14H24N4O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.1723999999998</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/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/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-18639.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=000281618.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281618</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="49">0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">16 19 17 20 18 22 16 17 18 21 14 15 18 10 13 31 21 32 21 48 49 13 14 16 26 15 27 17 28 29 30 23 33 34 24 35 36 25 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3761 1.4714 1.363 1.4682 1.3794 1.4688 1.2035 1.2064 1.2113 1.2241 1.4831 1.491 1.4074 1.4247 1.5024 1.0398 1.4462 1.0452 1.3958 1.0115 1.0119 1.5604 1.5495 1.516 1.1279 1.5481 1.123 1.5413 1.13 1.1149 1.1107 1.5099 1.1047 1.1046 1.5123 1.1061 1.1035 1.5123 1.1057 1.1046 1.0963 1.0978 1.1082 1.0961 1.0996 1.1007 1.1021 1.098 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">16 17 18 14 14 15 10 10 13 9 9 21 21 21 48 13 13 13 14 14 16 9 9 9 12 12 15 8 8 8 12 12 17 8 8 8 13 13 29 1 1 4 2 2 5 3 3 6 1 1 1 23 23 33 2 2 2 24 24 35 7 7 10 3 3 3 25 25 37 19 19 19 39 39 40 20 20 20 42 42 43 22 22 22 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">19 20 22 15 18 18 13 31 31 21 32 32 48 49 49 14 16 26 16 26 26 12 15 27 15 27 27 12 17 28 17 28 28 13 29 30 29 30 30 4 12 12 5 14 14 6 8 8 23 33 34 33 34 34 24 35 36 35 36 36 10 11 11 25 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">118.3732 118.4306 116.291 110.1678 120.5806 121.5185 113.5802 106.4496 109.7717 115.9196 115.8596 111.1256 117.3643 120.8086 115.7709 106.6526 112.6866 109.6729 111.5227 109.9812 106.3428 110.1189 109.588 112.2642 105.7397 109.2535 109.6673 104.3693 111.8454 109.4551 109.4622 112.6677 109.0199 102.9178 111.6016 109.0558 112.2882 113.0634 107.8799 122.7175 108.7333 128.5429 123.912 107.6098 128.463 124.8385 108.9205 125.9966 108.1094 108.8279 101.0022 113.4769 113.5991 110.9517 109.5784 100.3312 108.4301 113.4641 113.0214 111.1633 118.0721 122.1551 119.7576 109.9422 100.0719 108.4517 113.545 112.8879 111.0931 111.7412 112.2175 111.7516 107.5293 106.9242 106.3431 111.6294 111.4818 111.4396 107.7207 107.6208 106.7055 111.1498 111.7519 111.5846 106.8641 107.4035 107.8471</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">19 19 16 16 16 20 20 17 17 17 22 22 18 18 18 15 15 15 18 18 18 14 14 14 18 18 18 14 14 15 15 13 13 31 31 10 10 10 31 31 31 9 9 32 32 48 48 49 49 14 14 14 16 16 16 26 26 26 13 13 13 16 16 16 26 26 26 13 13 14 14 26 26 9 9 9 12 12 12 27 27 27 8 8 12 12 28 28 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">16 16 19 19 19 17 17 20 20 20 18 18 22 22 22 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 10 10 10 10 13 13 13 13 13 13 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">4 12 23 33 34 5 14 24 35 36 6 8 25 37 38 12 17 28 12 17 28 13 29 30 13 29 30 3 6 3 6 21 32 21 32 12 15 27 12 15 27 7 11 7 11 7 10 7 10 9 15 27 9 15 27 9 15 27 8 17 28 8 17 28 8 17 28 1 4 1 4 1 4 8 29 30 8 29 30 8 29 30 2 5 2 5 2 5 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-11.3044 167.8561 -88.5899 35.0758 151.8941 4.1936 -177.1185 75.8457 -164.5237 -47.9362 0.6981 175.2981 75.278 -164.9832 -48.5859 -27.0306 91.2153 -147.8555 -176.7926 -58.5468 62.3825 33.3647 -87.2541 153.6594 -177.2046 62.1767 -56.9099 163.3278 -22.1506 17.0057 -168.4727 -108.0726 24.8395 131.0156 -96.0722 69.8751 -174.2125 -52.0925 -171.0978 -55.1853 66.9347 163.6406 -17.7469 28.5951 -152.7924 17.5685 -160.9854 169.0452 -9.5087 128.5297 10.223 -107.7351 -108.7811 132.9122 14.9541 9.4702 -108.8365 133.2053 9.3148 -110.5482 127.9741 -114.1009 126.0361 4.5584 128.1735 8.3104 -113.1672 34.3894 -146.5136 154.3061 -26.597 -85.7976 93.2993 -144.2196 -24.0726 98.2822 -25.5595 94.5875 -143.0577 92.1215 -147.7315 -25.3767 153.6834 -27.7073 -91.1509 87.4584 32.5019 -148.8888 -162.6153 76.5111 -42.8442 76.5721 -44.3015 -163.6569 -51.393 -172.2666 68.3781 169.8886 49.3629 -69.7425 58.6729 -61.8528 179.0418 -69.0666 170.4077 51.3023 -69.0809 50.2111 171.0555 179.7553 -60.9526 59.8917 52.1604 171.4524 -67.7032</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">261</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 19701 NPrTT= 100278 LenC2= 16770 LenP2D= 51080.</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= 298 RedAO= T EigKep= 1.56D-03 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 261</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="141">0.00125 0.00247 0.00394 0.00486 0.00577 0.00593 0.00615 0.00665 0.00696 0.00767 0.00781 0.00842 0.01029 0.01352 0.01555 0.01605 0.01699 0.01902 0.01939 0.02092 0.02173 0.02639 0.02960 0.03146 0.03735 0.03966 0.04270 0.04710 0.04877 0.04989 0.05115 0.05151 0.05177 0.05238 0.05431 0.05500 0.05561 0.05577 0.05608 0.05669 0.05708 0.05728 0.05743 0.05838 0.05858 0.05895 0.05934 0.06184 0.06517 0.08132 0.08719 0.11489 0.11551 0.11613 0.11957 0.12508 0.13676 0.13717 0.13766 0.13976 0.15003 0.15494 0.15905 0.15930 0.15986 0.15998 0.16000 0.16001 0.16006 0.16012 0.16049 0.16111 0.16273 0.17943 0.20534 0.21730 0.22057 0.22114 0.22704 0.23534 0.23918 0.24289 0.24734 0.24881 0.24992 0.25000 0.25005 0.25045 0.25192 0.25624 0.25809 0.26791 0.27535 0.28293 0.29225 0.29771 0.30693 0.30956 0.31008 0.31126 0.31331 0.31372 0.31688 0.32059 0.32278 0.32584 0.32793 0.32816 0.33024 0.33047 0.33170 0.33183 0.33210 0.33296 0.33467 0.33595 0.33720 0.33889 0.33919 0.34096 0.34108 0.34151 0.35530 0.35824 0.36628 0.38752 0.40605 0.40791 0.41644 0.42766 0.44208 0.45698 0.45775 0.46723 0.48723 0.49817 0.50940 0.84015 0.95083 0.99736 1.02233</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.33977568D-08.</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">0.00193507 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000069 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">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 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000011 0.008509 0.001935</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">-1.500255e-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="49">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 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">16 19 17 20 18 22 16 17 18 21 14 15 18 10 13 31 21 32 21 48 49 13 14 16 26 15 27 17 28 29 30 23 33 34 24 35 36 25 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3953 1.5024 1.3871 1.4992 1.4062 1.4926 1.2492 1.2513 1.2597 1.2684 1.4645 1.4729 1.3784 1.4261 1.4942 1.032 1.4111 1.0272 1.3845 1.0155 1.0207 1.5669 1.5583 1.5314 1.1069 1.5529 1.1099 1.5423 1.1029 1.1088 1.1005 1.5304 1.1037 1.1018 1.5302 1.1014 1.1045 1.531 1.1022 1.1041 1.1058 1.1033 1.104 1.1059 1.1032 1.1027 1.1027 1.1038 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">16 17 18 14 14 15 10 10 13 9 9 21 21 21 48 13 13 13 14 14 16 9 9 9 12 12 15 8 8 8 12 12 17 8 8 8 13 13 29 1 1 4 2 2 5 3 3 6 1 1 1 23 23 33 2 2 2 24 24 35 7 7 10 3 3 3 25 25 37 19 19 19 39 39 40 20 20 20 42 42 43 22 22 22 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">19 20 22 15 18 18 13 31 31 21 32 32 48 49 49 14 16 26 16 26 26 12 15 27 15 27 27 12 17 28 17 28 28 13 29 30 29 30 30 4 12 12 5 14 14 6 8 8 23 33 34 33 34 34 24 35 36 35 36 36 10 11 11 25 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">117.213 116.9783 115.0222 111.9973 120.7467 125.9542 113.912 110.1602 111.3844 120.5355 119.2143 114.2932 118.1975 119.5148 122.1397 106.2889 114.0627 108.5288 112.0552 110.4998 105.4006 111.0397 109.9703 110.9384 106.094 108.7782 109.8989 103.7481 111.1569 111.5109 111.165 111.0493 108.214 103.5061 110.6798 110.1619 109.844 113.4954 109.066 123.8858 110.0228 126.0411 124.6193 109.4784 125.8869 124.6647 110.5032 124.813 109.4936 108.3364 103.6294 112.307 112.2976 110.3497 110.2282 103.5018 108.4839 112.3377 111.5235 110.4159 120.6156 124.9076 114.4718 110.9134 103.4827 108.5808 112.1433 111.2381 110.1717 109.6308 110.9072 110.8404 108.0655 108.6164 108.7055 109.6531 110.8396 110.8681 108.3202 108.2944 108.7902 110.5699 110.9477 109.7655 108.9215 108.2684 108.2952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">19 19 16 16 16 20 20 17 17 17 22 22 18 18 18 15 15 15 18 18 18 14 14 14 18 18 18 14 14 15 15 13 13 31 31 10 10 10 31 31 31 9 9 32 32 48 48 49 49 14 14 14 16 16 16 26 26 26 13 13 13 16 16 16 26 26 26 13 13 14 14 26 26 9 9 9 12 12 12 27 27 27 8 8 12 12 28 28 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">16 16 19 19 19 17 17 20 20 20 18 18 22 22 22 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 10 10 10 10 13 13 13 13 13 13 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">4 12 23 33 34 5 14 24 35 36 6 8 25 37 38 12 17 28 12 17 28 13 29 30 13 29 30 3 6 3 6 21 32 21 32 12 15 27 12 15 27 7 11 7 11 7 10 7 10 9 15 27 9 15 27 9 15 27 8 17 28 8 17 28 8 17 28 1 4 1 4 1 4 8 29 30 8 29 30 8 29 30 2 5 2 5 2 5 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-9.176 168.3771 -87.9235 34.863 152.0777 2.4263 -178.9328 86.3895 -153.2766 -35.9846 2.5534 -178.9753 84.2686 -155.2963 -38.2502 -28.4245 91.1304 -148.0203 163.8577 -76.5874 44.2619 29.8997 -87.7343 151.5659 -163.1533 79.2127 -41.4871 175.036 -6.4954 9.1387 -172.3927 -111.0316 40.266 122.9762 -85.7262 61.5421 178.6582 -59.5535 -173.1126 -55.9965 65.7918 168.3913 -12.3868 15.7716 -165.0065 3.7932 -175.3903 179.4667 0.2833 121.7484 2.2871 -115.894 -114.2706 126.268 8.087 2.8845 -116.5769 125.2421 14.6958 -104.8535 134.6061 -110.524 129.9267 9.3863 132.2576 12.7083 -107.8321 44.1439 -138.3682 164.9639 -17.5483 -74.8024 102.6855 -138.4316 -20.2154 102.1663 -18.2722 99.944 -137.6743 99.1631 -142.6207 -20.239 167.6296 -13.7509 -77.3398 101.2797 44.8596 -136.5209 -172.4393 68.3052 -52.5426 67.1659 -52.0895 -172.9373 -57.8988 -177.1542 61.998 175.6467 56.1036 -64.8244 60.7855 -58.7575 -179.6855 -63.7874 176.6696 55.7416 -65.1863 55.7796 175.4318 179.6646 -59.3695 60.2827 55.7765 176.7424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.1936"
                                 y3="2.757499"
                                 z3="0.159512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.56205"
                                 y3="-1.813057"
                                 z3="1.788732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.7139"
                                 y3="0.481185"
                                 z3="-0.440929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.721372"
                                 y3="1.792416"
                                 z3="2.154056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.594118"
                                 y3="-2.114257"
                                 z3="-0.140054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.085488"
                                 y3="-0.31382"
                                 z3="1.621189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.478982"
                                 y3="1.15982"
                                 z3="-2.055839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.533617"
                                 y3="0.642038"
                                 z3="0.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.968475"
                                 y3="1.101338"
                                 z3="-2.421004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.283197"
                                 y3="1.644213"
                                 z3="-2.502737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.129575"
                                 y3="-0.661925"
                                 z3="-2.410049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.853692"
                                 y3="0.826469"
                                 z3="0.072128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.225142"
                                 y3="1.510905"
                                 z3="-1.181335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.309668"
                                 y3="0.146093"
                                 z3="0.836737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.232277"
                                 y3="0.994077"
                                 z3="-1.255492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.604769"
                                 y3="1.802378"
                                 z3="0.956224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.172641"
                                 y3="-1.384963"
                                 z3="0.723557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.803921"
                                 y3="0.177069"
                                 z3="0.55018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.194905"
                                 y3="3.651034"
                                 z3="0.762958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.784052"
                                 y3="-3.255335"
                                 z3="1.95036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.367122"
                                 y3="0.708935"
                                 z3="-2.29842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.118671"
                                 y3="0.161858"
                                 z3="-0.154605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.547413"
                                 y3="2.991257"
                                 z3="0.640054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.476219"
                                 y3="-3.906443"
                                 z3="2.474589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.343226"
                                 y3="-1.328954"
                                 z3="-0.273048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.605125"
                                 y3="0.051607"
                                 z3="-0.255111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.224328"
                                 y3="2.624167"
                                 z3="-1.034003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.339709"
                                 y3="0.433388"
                                 z3="1.929216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.334024"
                                 y3="0.11094"
                                 z3="-1.928341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="1.951543"
                                 y3="1.768131"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.458861"
                                 y3="1.435904"
                                 z3="-3.263404">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.44459"
                                 y3="2.52979"
                                 z3="-1.971518">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.901402"
                                 y3="3.862052"
                                 z3="1.806865">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.082607"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.613117"
                                 y3="-3.247602"
                                 z3="2.682534">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.112267"
                                 y3="-3.668564"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a37"
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                                 y3="0.74798"
                                 z3="-0.949365">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="5.369789"
                                 y3="0.555948"
                                 z3="0.846236">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.3638"
                                 y3="3.708895"
                                 z3="0.782858">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.684041"
                                 y3="2.184981"
                                 z3="1.372431">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.691627"
                                 y3="2.5331"
                                 z3="-0.358659">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.298971"
                                 y3="-4.945272"
                                 z3="2.775962">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="0.874658"
                                 y3="-3.36828"
                                 z3="3.346741">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.272585"
                                 y3="-3.911183"
                                 z3="1.714811">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.834985"
                                 y3="-1.873416"
                                 z3="0.539276">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.949192"
                                 y3="-1.726001"
                                 z3="-1.217858">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.408667"
                                 y3="-1.581722"
                                 z3="-0.220716">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.930544"
                                 y3="-1.262244"
                                 z3="-2.555468">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.249389"
                                 y3="-1.00778"
                                 z3="-2.770152">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N4O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.1723999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="298">1.13232 0.85935 0.94260 0.89001 1.14195 1.10234 1.20450 0.34675 0.28062 0.40055 1.13234 0.85930 0.94926 0.88192 1.20144 1.07362 1.16891 0.39441 0.24492 0.33007 1.13231 0.85937 0.94376 0.89088 0.99411 1.26831 1.18548 0.17745 0.46911 0.37064 1.13245 0.85921 0.97499 0.83127 1.11986 1.20874 1.08483 0.37893 0.40182 0.18877 1.13244 0.85922 0.97213 0.83410 1.07918 1.21956 1.11728 0.35943 0.33078 0.30051 1.13242 0.85925 0.96796 0.83984 1.27076 1.07446 1.07725 0.40781 0.36040 0.25628 1.13240 0.85931 0.96535 0.83642 1.09006 1.26256 1.07179 0.24695 0.42191 0.38724 1.15926 0.83096 0.82243 0.73463 0.92990 1.15994 0.96871 0.08499 0.38947 0.11782 1.15953 0.83072 0.84801 0.82548 0.83715 1.20897 0.93674 0.09563 0.45789 0.15595 1.15937 0.83093 0.84187 0.74142 0.85388 0.96317 1.21811 0.05784 0.20654 0.47218 1.15913 0.83131 0.82919 0.71625 1.01014 0.95272 1.18071 0.19894 0.18719 0.53798 1.17427 0.81382 0.72259 0.64242 0.88916 0.88990 0.87010 0.10629 0.09550 0.01529 1.17440 0.81398 0.73154 0.59727 0.84926 0.92764 0.79730 0.03294 0.20723 0.03926 1.17434 0.81393 0.72546 0.68529 0.78722 0.86296 0.94889 0.01668 0.08206 0.14478 1.17433 0.81414 0.73055 0.67360 0.89113 0.94549 0.79303 0.11213 0.20596 0.09408 1.17454 0.81387 0.80558 0.20423 0.79264 0.81080 0.87651 0.12562 0.09282 0.08205 1.17455 0.81382 0.80700 0.23127 0.75459 0.92785 0.79455 0.14020 0.04884 0.08932 1.17441 0.81429 0.79922 0.12656 0.85537 0.80868 0.84821 0.06346 0.13542 0.07676 1.17443 0.81416 0.75270 0.59641 0.80376 0.83171 0.94930 0.05052 0.12004 0.17232 1.17442 0.81418 0.75337 0.59251 0.93452 0.68083 0.97240 0.12635 0.04865 0.16525 1.17452 0.81437 0.79881 0.16668 0.86674 0.85072 0.76969 0.07455 0.10684 0.15547 1.17443 0.81418 0.75362 0.58772 0.67819 0.92479 0.97911 0.06239 0.09526 0.17939 1.17416 0.81434 0.72385 0.69435 0.86368 0.91937 0.96151 0.11562 0.19613 0.24402 1.17419 0.81439 0.72765 0.67181 0.88500 0.92009 0.93261 0.14131 0.19970 0.21522 1.17419 0.81439 0.72770 0.67030 0.93139 0.86319 0.94198 0.22062 0.10871 0.23433 0.49568 0.20203 0.50890 0.21617 0.49379 0.18517 0.50632 0.24371 0.50979 0.24671 0.50216 0.21316 0.47883 0.18789 0.51016 0.24732 0.51623 0.27259 0.51431 0.26118 0.51269 0.26545 0.51544 0.27016 0.51193 0.26146 0.51054 0.27035 0.51131 0.25419 0.49762 0.20036 0.51076 0.26863 0.50842 0.25101 0.50885 0.23532 0.50729 0.22776 0.51013 0.26051 0.51106 0.27013 0.49371 0.17782 0.48997 0.17715</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7514 -0.3447 -2.4944</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0672</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.6133 -128.8250 -151.8833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7704 -10.5348 -3.1781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8394 14.9489 -8.1094 7.7704 -10.5348 -3.1781</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">254.0003 -111.4325 -29.5906 -11.9786 -67.9504 24.0849 39.7973 -74.1790 21.4561 -29.0038</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6808.1254 -3101.7923 -2186.0320 1096.5290 -660.3357 869.7635 324.7872 -392.1924 402.0063 -1589.8591 -1650.1203 -869.8312 306.1443 -147.8018 448.7566</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.164366"
                                 y3="2.824132"
                                 z3="0.12192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.804305"
                                 y3="-1.83039"
                                 z3="1.527167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.796303"
                                 y3="0.668716"
                                 z3="-0.466207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.243557"
                                 y3="2.045341"
                                 z3="2.121023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.725171"
                                 y3="-2.212264"
                                 z3="-0.198204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.051597"
                                 y3="-0.136698"
                                 z3="1.625751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.594682"
                                 y3="0.723193"
                                 z3="-2.063413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.552263"
                                 y3="0.501073"
                                 z3="-0.051989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.012614"
                                 y3="0.86358"
                                 z3="-2.525284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.378412"
                                 y3="1.273707"
                                 z3="-2.519679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.002226"
                                 y3="-0.985993"
                                 z3="-2.342733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.799365"
                                 y3="0.85577"
                                 z3="-0.010726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.220285"
                                 y3="1.380528"
                                 z3="-1.368785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.360077"
                                 y3="0.086343"
                                 z3="0.690616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.238333"
                                 y3="0.853344"
                                 z3="-1.447216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.385471"
                                 y3="1.952205"
                                 z3="0.883433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.150756"
                                 y3="-1.439007"
                                 z3="0.600461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.812637"
                                 y3="0.295499"
                                 z3="0.466865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.031238"
                                 y3="3.79947"
                                 z3="0.866498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.121704"
                                 y3="-3.293812"
                                 z3="1.600026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.40743"
                                 y3="0.336657"
                                 z3="-2.286474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.204285"
                                 y3="0.464281"
                                 z3="-0.015094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.385059"
                                 y3="3.152711"
                                 z3="1.167961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.147053"
                                 y3="-4.000194"
                                 z3="2.544825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.655692"
                                 y3="-0.976442"
                                 z3="-0.268804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.642278"
                                 y3="0.172181"
                                 z3="-0.22846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.220491"
                                 y3="2.49035"
                                 z3="-1.352263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.431019"
                                 y3="0.362197"
                                 z3="1.756127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.279654"
                                 y3="-0.04451"
                                 z3="-2.096573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.955305"
                                 y3="1.600184"
                                 z3="-1.820386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.570744"
                                 y3="1.110629"
                                 z3="-3.424609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.612027"
                                 y3="2.235289"
                                 z3="-2.243994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.499896"
                                 y3="4.106162"
                                 z3="1.783971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.119826"
                                 y3="4.65054"
                                 z3="0.172392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.157129"
                                 y3="-3.314018"
                                 z3="1.975058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.073234"
                                 y3="-3.713855"
                                 z3="0.579679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.77489"
                                 y3="1.190467"
                                 z3="-0.616684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.271244"
                                 y3="0.721562"
                                 z3="1.056565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.071371"
                                 y3="3.908407"
                                 z3="1.59301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.276777"
                                 y3="2.337007"
                                 z3="1.902943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.838012"
                                 y3="2.742886"
                                 z3="0.248384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.437081"
                                 y3="-5.061951"
                                 z3="2.652608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.16161"
                                 y3="-3.533562"
                                 z3="3.544367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.881514"
                                 y3="-3.960774"
                                 z3="2.149399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.073096"
                                 y3="-1.679549"
                                 z3="0.349414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.532174"
                                 y3="-1.24731"
                                 z3="-1.331718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.7243"
                                 y3="-1.085681"
                                 z3="-0.004528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.709949"
                                 y3="-1.708835"
                                 z3="-2.254169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.024217"
                                 y3="-1.204471"
                                 z3="-2.536571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N4O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.1723999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.048670 0.000000 6.365633 5.602202 0.000000 2.334699 3.945491 5.830012 0.000000 5.815254 2.337098 4.219446 5.232771 0.000000 6.183389 4.212635 2.362111 4.843030 3.612069 0.000000 3.885365 5.812057 8.541818 5.521559 6.355843 8.533166 0.000000 4.386363 3.671903 2.288098 3.863076 2.840362 2.338710 6.471483 0.000000 3.489696 4.870649 5.234831 4.799798 4.230368 5.894867 3.614449 3.581508 0.000000 3.070453 5.337621 6.535279 4.839363 5.212818 6.975589 2.328754 4.704962 1.426057 0.000000 4.614497 4.529899 7.244267 5.675123 4.471715 7.288274 2.352712 5.310579 2.722646 2.350893 0.000000 2.399015 3.095253 4.621971 2.481278 3.431062 4.300344 4.316889 2.378585 2.523596 2.993812 3.699046 0.000000 2.843526 4.363211 4.177834 3.697001 3.895164 4.687689 4.477716 2.376830 1.494159 2.448159 3.779973 1.566853 0.000000 3.767189 2.393631 3.672199 2.907813 2.491362 2.858060 5.704374 1.464503 3.581953 4.383509 4.653621 1.558269 2.500573 0.000000 4.233739 4.496860 2.745847 4.506990 3.349824 3.702868 5.866915 1.472856 2.495816 3.795751 4.708232 2.493135 1.552946 2.435148 0.000000 1.395291 3.880744 5.506329 1.249177 4.792447 4.960054 4.526964 3.407504 3.597704 3.609358 4.653499 1.531409 2.599415 2.562335 3.677468 0.000000 4.874746 1.387122 4.343994 4.049308 1.251297 3.340974 5.855810 2.480690 4.052853 4.846729 4.336924 2.557788 3.459101 1.542282 3.260472 3.733683 0.000000 5.593168 4.327345 1.406241 4.717085 3.329970 1.259727 7.839234 1.378409 4.889603 6.068223 6.583972 3.686265 3.707494 2.471611 2.540340 4.532363 3.179931 0.000000 1.502381 6.090242 7.628436 2.801180 7.168343 7.284969 4.526833 5.721147 4.919194 4.274559 5.762002 3.796861 4.330037 5.031825 5.679979 2.474110 6.134941 6.825569 0.000000 6.379748 1.499218 6.645130 5.365896 2.795411 5.233018 6.451255 4.927516 5.857815 6.278019 4.940419 4.462897 5.610335 3.801073 5.661657 5.301300 2.461420 5.444837 7.382346 0.000000 3.678737 5.100609 7.437567 5.198844 5.285476 7.566281 1.268358 5.442290 2.463701 1.411144 1.384471 3.500073 3.477027 4.808309 4.749151 4.092264 4.914068 6.802338 4.698279 5.788759 0.000000 7.738520 6.614170 1.492552 6.974053 5.221100 2.772654 10.014110 3.652394 6.716423 8.026545 8.652631 6.016402 5.665505 4.909910 4.234515 6.815142 5.435031 2.445558 8.928860 7.533261 8.907138 0.000000 2.476620 6.146717 8.704908 3.464626 7.534176 8.144547 4.048244 6.615985 5.500323 4.599563 5.600542 4.418421 5.188550 5.669814 6.614286 3.243408 6.479163 7.775733 1.530363 7.238358 4.562788 10.029098 0.000000 7.517410 2.485087 6.812862 6.158767 3.388462 5.099280 7.957867 5.467405 7.078948 7.644750 6.412928 5.526005 6.653862 4.516089 6.435256 6.302774 3.229384 5.615217 8.483517 1.530218 7.264970 7.424388 8.427366 0.000000 8.703466 6.759164 2.490550 7.902030 5.083530 3.328034 10.544170 4.366713 7.276241 8.641553 8.902854 6.715010 6.425913 5.485757 4.924411 7.712496 5.592307 3.200313 9.978025 7.402420 9.377388 1.530953 10.951295 7.122600 0.000000 2.725470 2.791902 5.466373 3.031134 3.360254 5.056280 3.519567 3.216273 2.479901 2.646685 2.767847 1.106889 2.186895 2.204880 3.201136 2.114412 2.549119 4.510538 4.035513 3.953159 2.716291 6.856113 4.284436 5.228338 7.387918 0.000000 2.462372 5.225012 4.498675 3.648070 4.933630 5.145533 4.770967 2.964893 2.156343 2.738559 4.561144 2.192412 1.109944 3.207750 2.194759 2.577813 4.403498 4.162506 3.812741 6.556274 3.958248 5.943162 4.912625 7.570987 6.908114 2.942502 0.000000 3.932910 2.527031 4.044485 2.402150 3.245578 2.670829 6.322726 2.132078 4.545980 5.196756 5.514112 2.208897 3.350562 1.102924 3.339818 2.566974 2.158343 2.709013 4.959184 3.975137 5.574672 5.092320 5.597099 4.470644 5.761033 2.876326 3.823034 0.000000 5.001209 4.545739 3.082256 5.340617 2.934351 4.123587 5.924381 2.133612 2.502582 3.911287 4.391068 3.079543 2.193223 2.937884 1.108835 4.468803 3.239294 3.006136 6.491515 5.476252 4.706391 4.471482 7.277938 6.263027 4.833108 3.474837 3.038082 3.965966 0.000000 4.716173 5.530858 2.467935 5.095644 4.321974 4.011791 6.612904 2.120781 3.138154 4.401898 5.615894 3.378939 2.232797 3.337902 1.100488 4.312232 4.284107 2.769248 6.076332 6.717023 5.529256 3.886544 7.179190 7.405350 4.768570 4.185215 2.397002 4.080135 1.799389 0.000000 4.248951 5.764046 5.293253 5.663956 4.809439 6.339031 4.265564 4.031536 1.032021 2.028092 3.387976 3.431008 2.102874 4.341734 2.692404 4.464443 4.818962 5.220658 5.630052 6.704448 3.152963 6.737471 6.309579 7.869826 7.285840 3.499177 2.514144 5.329512 2.553821 3.032180 0.000000 2.478848 5.832603 6.832376 4.578446 5.924768 7.257953 2.499993 5.015347 2.125754 1.027238 3.246331 3.190032 2.686454 4.697159 4.167721 3.371257 5.405955 6.366986 3.506788 6.896993 2.058950 8.318606 3.953068 8.239547 9.086900 3.042894 2.565089 5.363727 4.512693 4.630694 2.612575 0.000000 2.125698 6.179290 7.518075 2.437001 7.365634 6.988989 5.534886 5.726028 5.594284 5.153539 6.573588 4.083845 4.750323 5.053099 5.915720 2.586975 6.259037 6.669251 1.103694 7.529466 5.621504 8.709439 2.200540 8.475126 9.826512 4.501287 4.200298 4.754819 6.824346 6.254608 6.310637 4.442661 0.000000 2.061849 7.014237 8.005971 3.755611 7.875241 7.944581 4.753744 6.252747 5.104788 4.381775 6.173346 4.451782 4.634172 5.762827 6.002948 3.285511 6.925499 7.365271 1.101794 8.315249 4.973764 9.319375 2.198969 9.449922 10.433949 4.732814 3.923920 5.788489 6.822546 6.247623 5.653955 3.454015 1.810483 0.000000 6.411791 2.057156 7.567384 5.438625 3.774199 6.111318 6.208863 5.694157 6.246224 6.426418 4.977671 4.813937 6.080412 4.421377 6.372443 5.433250 3.275900 6.324700 7.252220 1.101436 5.749029 8.510386 6.887210 2.199063 8.458093 4.156218 6.965078 4.501221 6.251347 7.447609 7.158947 6.985853 7.430550 8.222566 0.000000 6.644200 2.125440 6.634244 5.964318 2.468630 5.559186 6.250914 5.005782 5.531490 6.015421 4.438776 4.615739 5.520577 4.063027 5.505538 5.682781 2.583315 5.584589 7.769562 1.104488 5.483608 7.564246 7.646175 2.191256 7.313808 4.009760 6.553756 4.501222 5.114929 6.570492 6.289870 6.762642 8.039797 8.620762 1.811568 0.000000 8.139175 7.550330 2.051749 7.581850 6.103554 3.769112 10.480429 4.315637 7.058316 8.372852 9.206193 6.610600 6.045155 5.678761 4.624260 7.355363 6.326646 3.278718 9.303473 8.519717 9.371883 1.102201 10.500472 8.485724 2.197891 7.496800 6.178621 5.905356 4.891051 4.025667 6.939588 8.606983 9.095960 9.576572 9.482849 8.507671 0.000000 7.783486 6.606528 2.120632 6.732614 5.554148 2.446919 10.347500 3.886942 7.234410 8.462365 9.106112 6.165177 6.039325 4.965579 4.748753 6.771729 5.576332 2.563986 8.856684 7.568907 9.308246 1.104142 9.958267 7.339471 2.188063 7.053360 6.252217 4.903704 5.144116 4.477083 7.372999 8.679344 8.507364 9.307454 8.503543 7.755819 1.809225 0.000000 3.433721 7.151641 9.662899 4.289752 8.618059 9.074500 4.872602 7.628137 6.534892 5.577444 6.612608 5.490045 6.220565 6.702471 7.641253 4.232739 7.539933 8.745220 2.168371 8.214126 5.529601 10.956145 1.105788 9.364872 11.933062 5.388488 5.849492 6.548168 8.341109 8.145756 7.297924 4.854925 2.586128 2.525360 7.797576 8.666649 11.397865 10.835748 0.000000 2.805640 5.437506 8.577336 3.055004 7.080266 7.739582 4.293884 6.416395 5.695168 4.928893 5.540089 4.236578 5.298508 5.294869 6.621273 3.089842 5.963035 7.515974 2.182747 6.461607 4.723175 9.852741 1.103312 7.591228 10.693426 4.021185 5.203205 5.107325 7.248564 7.296912 6.604657 4.469769 2.510253 3.112198 6.035909 6.973281 10.425885 9.720633 1.787942 0.000000 2.677868 6.230644 8.908659 4.112597 7.463373 8.510880 3.079411 6.778758 5.085144 3.983754 4.897809 4.465312 5.078844 5.854307 6.585392 3.598402 6.519201 8.035537 2.182400 7.216619 3.776507 10.300931 1.103968 8.529235 11.145344 4.128996 4.893603 5.975253 7.119989 7.192686 5.862142 3.380032 3.111806 2.568479 6.845043 7.481497 10.760670 10.340984 1.794691 1.793680 0.000000 8.460391 3.441578 7.777474 7.172627 4.195078 6.122372 8.543675 6.497659 7.890103 8.406063 6.938792 6.499540 7.597641 5.566850 7.389607 7.295740 4.205067 6.636295 9.404501 2.168629 7.896992 8.335520 9.234251 1.105922 7.896070 6.095014 8.551208 5.565847 7.118751 8.373484 8.663208 9.053001 9.437374 10.376950 2.544191 2.553251 9.400511 8.281386 10.152178 8.369579 9.277066 0.000000 7.492960 2.717158 7.029148 5.858385 4.066822 5.054155 8.319812 5.670046 7.543191 8.049640 7.015494 5.684334 6.949157 4.638941 6.791221 6.218685 3.626474 5.742723 8.317398 2.181679 7.714444 7.579271 8.257788 1.103196 7.410812 5.491733 7.763245 4.327349 6.787557 7.721220 8.384660 8.531665 8.181195 9.332780 2.548141 3.106918 8.652909 7.335607 9.126688 7.354757 8.492704 1.790836 0.000000 7.708632 2.787058 6.063791 6.371039 2.931376 4.427982 8.347218 5.020367 6.979597 7.734804 6.641687 5.539908 6.490076 4.333486 6.019858 6.457957 3.048364 4.967495 8.785036 2.181635 7.519303 6.553815 8.905149 1.102663 6.127537 5.394910 7.422469 4.364136 5.789984 6.916391 7.674486 8.360498 8.754594 9.699176 3.111597 2.519133 7.624410 6.510628 9.882834 8.144369 9.014759 1.790113 1.793476 0.000000 8.527354 5.996141 2.794601 7.544105 4.414536 2.845327 10.249919 4.160830 7.194948 8.513425 8.540463 6.406508 6.351076 5.044536 4.934454 7.428857 4.934604 3.004045 9.796288 6.522686 9.106719 2.178551 10.652580 6.120064 1.102711 6.989929 6.950240 5.262742 4.800668 5.018496 7.340387 9.006267 9.637563 10.354968 7.588831 6.478333 3.108514 2.510908 11.648262 10.293994 10.853488 6.863483 6.406812 5.100322 0.000000 8.827595 6.975971 2.726448 8.286948 5.032223 4.016633 10.342701 4.531472 6.979592 8.387142 8.598047 6.801202 6.324373 5.711309 4.781544 7.937103 5.720989 3.607083 10.180087 7.553634 9.128912 2.184160 11.133737 7.406725 1.103818 7.396276 6.860297 6.176333 4.485048 4.597935 6.869183 8.904423 10.143043 10.578474 8.621567 7.305388 2.552047 3.106194 12.147865 10.932789 11.223152 8.127629 7.837240 6.411684 1.795492 0.000000 9.711385 7.718845 3.444448 8.820884 6.107065 4.128816 11.646045 5.410175 8.367417 9.734067 10.004121 7.770122 7.494707 6.508471 5.994747 8.705493 6.610773 4.175042 10.945040 8.307239 10.482475 2.170930 11.948077 7.887273 1.106209 8.463568 7.926821 6.693403 5.924934 5.766673 8.350951 10.159283 10.734977 11.394839 9.368245 8.249250 2.541055 2.550180 12.908558 11.678053 12.182320 8.611416 8.124195 6.858841 1.790092 1.791290 0.000000 5.346252 4.770329 8.074241 6.270505 4.914338 7.952603 2.594976 6.117530 3.737169 3.277047 1.015488 4.481264 4.744030 5.334747 5.630402 5.352659 4.809030 7.346121 6.367153 4.905709 2.067993 9.444546 5.983425 6.401164 9.601734 3.452098 5.533796 6.125296 5.262219 6.575171 4.378802 4.094099 7.182269 6.832137 4.782701 4.359251 10.052337 9.875708 6.943174 5.828526 5.230020 6.784653 7.038704 6.748642 9.160862 9.299503 10.692181 0.000000 4.828753 4.288814 6.455516 5.732703 3.747365 6.650485 3.247623 4.676884 2.302238 2.503418 1.020689 3.482061 3.361564 4.214949 4.008183 4.697768 3.824459 5.887758 6.134688 4.721368 2.085882 7.835421 6.187258 6.095933 8.010978 2.714484 4.278751 5.187474 3.529118 4.920935 2.874175 3.501867 6.862664 6.543699 4.982233 4.112468 8.381394 8.357271 7.244315 6.109450 5.590620 6.657833 6.772871 6.164316 7.676358 7.651964 9.108342 1.782084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2684876 0.1369804 0.1241703</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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 19701 NPrTT= 100278 LenC2= 16727 LenP2D= 50711.</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= 298 RedAO= T EigKep= 1.59D-03 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49.</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">-1291.28192550934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.03561820180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246307307549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.68529089184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649672690046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.77089840373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085607511887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.86609563665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095197232921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88126219491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015166558259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88243945899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001177264080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88259974006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160281067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88261772454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017984487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289428066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000276556118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289443528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289455258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289666986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002117275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289679349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289679953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289679984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289680002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.88289680009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-1291.88289680</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">1.287051096917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.979035888435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.922904765349e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      288636 IEndB=      288636 NGot=   939524096 MDV=   939341203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341203 LenY=   939251958</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.89045113e-01 -1.35634859e-01 -9.81354467e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227756 0.004007369 -0.014667067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008166252 0.011315618 0.014076362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003341897 0.006658164 -0.014360452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003455614 -0.006549909 0.070116993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027961769 -0.036753067 -0.053994722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011815972 -0.030336081 0.060647914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059253940 0.021627342 0.011782046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035313 -0.010838818 -0.010480867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018867498 0.009651847 -0.009500990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016058257 -0.018128081 0.011001768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011558976 0.007634549 -0.007423240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371348 -0.005377411 0.000253965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001690256 -0.005006316 -0.005850790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014351810 0.004370012 0.013965530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007722143 0.005196681 0.001515653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006508471 -0.000704165 -0.052771200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015456358 0.041155337 0.042071274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033340612 0.035702303 -0.044655854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475471 0.011196318 -0.000467228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011736589 -0.000392086 0.003826185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044265404 -0.006617477 -0.012269279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002555204 0.008038303 -0.005187545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013087149 -0.006053233 -0.005039715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011203761 -0.004535307 0.001461692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001173197 -0.012059243 0.003608057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007693436 0.009322647 0.001339639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377891 -0.008613817 -0.002381930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003992857 -0.006438220 -0.015788851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003542488 0.002345828 0.003268664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004434694 -0.003440022 0.001115740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707650 -0.004241713 0.004411947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370599 -0.008675304 -0.007061879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000998867 0.001480195 -0.000745727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005282777 0.002474861 0.004437455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001500653 -0.007629480 -0.002337834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000481355 -0.003330406 0.000423965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006230539 -0.003210781 0.004320353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002790548 -0.001118478 -0.000095855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109470 0.005528305 0.002657757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498034 -0.002014116 0.004727217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811910 0.003062977 0.000922823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002842862 -0.005553539 0.001136582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001847042 0.002131050 0.003238634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202119 -0.000158326 -0.002519270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076656 0.001510488 0.001643536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000578550 0.001317221 -0.005222971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006513039 0.000222882 0.000056378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008847547 -0.000070707 0.003918448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011165608 0.001895808 0.000876686</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070116993</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015973187</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">-1291.91436931131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437979485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010483534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437920247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000592383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437991644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000713975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437994754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437995216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437995321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437995327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91437995325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1291.91437995</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">1.286067278956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.917321013515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.892604563271e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      288636 IEndB=      288636 NGot=   939524096 MDV=   939341203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341203 LenY=   939251958</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.817710 -18.811723 -18.795910 -18.774149 -18.768907 -18.740658 -18.722646 -14.049098 -14.041313 -14.040994 -14.011569 -10.042439 -10.039419 -10.034279 -10.022370 -9.966071 -9.965898 -9.964024 -9.961463 -9.952056 -9.948541 -9.947185 -9.894868 -9.893032 -9.887624 -1.019102 -1.014950 -1.002053 -0.958212 -0.943438 -0.938618 -0.921244 -0.910020 -0.883733 -0.822054 -0.772150 -0.742742 -0.713162 -0.702901 -0.688846 -0.685437 -0.640694 -0.601262 -0.593628 -0.573045 -0.564112 -0.560347 -0.531291 -0.516371 -0.503842 -0.498657 -0.490441 -0.485134 -0.480815 -0.455302 -0.449837 -0.440158 -0.429927 -0.429290 -0.422332 -0.418189 -0.413674 -0.408086 -0.404599 -0.397956 -0.389495 -0.381802 -0.379085 -0.368468 -0.366691 -0.363059 -0.355716 -0.351546 -0.348868 -0.347985 -0.343507 -0.337794 -0.332500 -0.331315 -0.326877 -0.325460 -0.319998 -0.303004 -0.298035 -0.291192 -0.267827 -0.262977 -0.245656 -0.244224 -0.238888 -0.235048 -0.226716 -0.223172 -0.215809 -0.211758 -0.203014 -0.060435 -0.053656 -0.008880 0.009478 0.025973 0.036693 0.043361 0.045803 0.061820 0.068192 0.074955 0.090848 0.096028 0.097071 0.098823 0.102293 0.103799 0.107289 0.110370 0.113566 0.117691 0.127992 0.133550 0.138128 0.139612 0.144291 0.152073 0.154505 0.159157 0.163456 0.167681 0.169163 0.170657 0.171023 0.177736 0.184868 0.188733 0.192502 0.193881 0.194771 0.199392 0.203610 0.204272 0.207070 0.223433 0.235831 0.237495 0.240484 0.248011 0.252573 0.254212 0.257501 0.263854 0.269991 0.273173 0.275818 0.283201 0.286937 0.287538 0.291908 0.299007 0.303976 0.307526 0.309963 0.315761 0.328731 0.335197 0.340073 0.352259 0.357961 0.363021 0.368849 0.376360 0.377760 0.386926 0.390879 0.399101 0.411554 0.419656 0.428113 0.434095 0.449866 0.450050 0.455234 0.461877 0.470757 0.477740 0.484170 0.490709 0.498872 0.507837 0.510629 0.518189 0.522663 0.540747 0.544690 0.554281 0.571254 0.583827 0.588299 0.617624 0.621949 0.654917 0.658832 0.685645 0.697173 0.703756 0.738312 0.748647 0.755968 0.769466 0.777539 0.780475 0.793933 0.799567 0.811258 0.813590 0.821680 0.832622 0.845232 0.847810 0.858011 0.864953 0.871698 0.878793 0.885703 0.890697 0.891859 0.903035 0.912270 0.924807 0.934193 0.942936 0.953485 0.969500 0.973174 0.992381 1.002881 1.007875 1.038769 1.044174 1.052780 1.058506 1.073952 1.075847 1.083883 1.089736 1.093904 1.096154 1.100879 1.109056 1.117230 1.120684 1.130006 1.147782 1.150659 1.162089 1.210507 1.236150 1.245231 1.265535 1.284145 1.297384 1.339638 1.343306 1.396405 1.439155 1.511377 1.555795 1.584484 1.660474 1.673353 1.687607 1.731137 1.747664 1.762342 1.789981 22.352188 22.369815 22.394189 22.468027 22.484364 22.492153 22.497435 22.534387 22.609626 22.613213 22.618348 22.629976 22.640541 22.701660 31.420732 31.455761 31.484963 31.516506 41.496215 41.507448 41.528790 41.540150 41.548397 41.566654 41.579998</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.286067278956D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10094.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T18:49:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.300996 -0.236198 -0.291414 -0.180863 -0.204609 -0.246436 -0.273977 -0.198109 -0.356061 -0.345311 -0.603552 -0.219308 -0.170829 -0.241599 -0.434447 0.221340 0.217994 0.297617 -0.265341 -0.262496 0.221598 -0.249087 -0.707036 -0.681961 -0.686790 0.302289 0.274927 0.321041 0.249977 0.243507 0.284676 0.333276 0.242524 0.211186 0.224509 0.221863 0.214399 0.226609 0.219104 0.234491 0.302013 0.220614 0.240567 0.255824 0.264956 0.229355 0.218808 0.328473 0.332882</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                        z3="-2.28647388"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.20428534"
                        y3="0.46428085"
                        z3="-0.01509386"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.38505885"
                        y3="3.1527111"
                        z3="1.16796107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.14705279"
                        y3="-4.00019383"
                        z3="2.54482536"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.65569155"
                        y3="-0.97644153"
                        z3="-0.26880399"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.64227836"
                        y3="0.17218135"
                        z3="-0.22845951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.22049074"
                        y3="2.49034958"
                        z3="-1.3522634"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.43101854"
                        y3="0.36219653"
                        z3="1.75612689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.27965438"
                        y3="-0.04451002"
                        z3="-2.09657298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.95530501"
                        y3="1.60018362"
                        z3="-1.82038552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.57074396"
                        y3="1.11062925"
                        z3="-3.42460853"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.6120267"
                        y3="2.23528933"
                        z3="-2.2439941"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.49989555"
                        y3="4.10616159"
                        z3="1.78397072"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.11982636"
                        y3="4.65054043"
                        z3="0.17239239"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.15712857"
                        y3="-3.3140182"
                        z3="1.97505776"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.07323374"
                        y3="-3.71385477"
                        z3="0.57967907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.77488999"
                        y3="1.19046731"
                        z3="-0.61668414"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.27124361"
                        y3="0.72156158"
                        z3="1.05656543"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.07137088"
                        y3="3.9084066"
                        z3="1.59301017"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.2767768"
                        y3="2.3370071"
                        z3="1.90294347"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.83801164"
                        y3="2.74288558"
                        z3="0.24838443"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.43708124"
                        y3="-5.06195138"
                        z3="2.65260818"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.16161035"
                        y3="-3.533562"
                        z3="3.54436698"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.88151431"
                        y3="-3.96077359"
                        z3="2.14939892"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.07309639"
                        y3="-1.67954945"
                        z3="0.34941422"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.53217388"
                        y3="-1.2473104"
                        z3="-1.33171845"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.72429959"
                        y3="-1.08568052"
                        z3="-0.00452845"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.70994857"
                        y3="-1.7088346"
                        z3="-2.25416925"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.02421711"
                        y3="-1.20447057"
                        z3="-2.53657092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.1723999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281618</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24N4O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.16437"
                        y3="2.82413"
                        z3="0.12192"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.80431"
                        y3="-1.83039"
                        z3="1.52717"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.7963"
                        y3="0.66872"
                        z3="-0.46621"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.24356"
                        y3="2.04534"
                        z3="2.12102"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.72517"
                        y3="-2.21226"
                        z3="-0.1982"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.0516"
                        y3="-0.1367"
                        z3="1.62575"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.59468"
                        y3="0.72319"
                        z3="-2.06341"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.55226"
                        y3="0.50107"
                        z3="-0.05199"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.01261"
                        y3="0.86358"
                        z3="-2.52528"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.37841"
                        y3="1.27371"
                        z3="-2.51968"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.00223"
                        y3="-0.98599"
                        z3="-2.34273"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.79937"
                        y3="0.85577"
                        z3="-0.01073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.22029"
                        y3="1.38053"
                        z3="-1.36879"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.36008"
                        y3="0.08634"
                        z3="0.69062"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.23833"
                        y3="0.85334"
                        z3="-1.44722"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.38547"
                        y3="1.95221"
                        z3="0.88343"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.15076"
                        y3="-1.43901"
                        z3="0.60046"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.81264"
                        y3="0.2955"
                        z3="0.46687"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.03124"
                        y3="3.79947"
                        z3="0.8665"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.1217"
                        y3="-3.29381"
                        z3="1.60003"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.40743"
                        y3="0.33666"
                        z3="-2.28647"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.20429"
                        y3="0.46428"
                        z3="-0.01509"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.38506"
                        y3="3.15271"
                        z3="1.16796"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.14705"
                        y3="-4.00019"
                        z3="2.54483"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.65569"
                        y3="-0.97644"
                        z3="-0.2688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.64228"
                        y3="0.17218"
                        z3="-0.22846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.22049"
                        y3="2.49035"
                        z3="-1.35226"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.43102"
                        y3="0.3622"
                        z3="1.75613"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.27965"
                        y3="-0.04451"
                        z3="-2.09657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.95531"
                        y3="1.60018"
                        z3="-1.82039"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.57074"
                        y3="1.11063"
                        z3="-3.42461"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.61203"
                        y3="2.23529"
                        z3="-2.24399"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4999"
                        y3="4.10616"
                        z3="1.78397"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.11983"
                        y3="4.65054"
                        z3="0.17239"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.15713"
                        y3="-3.31402"
                        z3="1.97506"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.07323"
                        y3="-3.71386"
                        z3="0.57968"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.77489"
                        y3="1.19047"
                        z3="-0.61668"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.27124"
                        y3="0.72156"
                        z3="1.05656"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.07137"
                        y3="3.90841"
                        z3="1.59301"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.27678"
                        y3="2.33701"
                        z3="1.90294"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.83801"
                        y3="2.74289"
                        z3="0.24838"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.43708"
                        y3="-5.06195"
                        z3="2.65261"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.16161"
                        y3="-3.53356"
                        z3="3.54437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.88151"
                        y3="-3.96077"
                        z3="2.1494"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0731"
                        y3="-1.67955"
                        z3="0.34941"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.53217"
                        y3="-1.24731"
                        z3="-1.33172"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.7243"
                        y3="-1.08568"
                        z3="-0.00453"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.70995"
                        y3="-1.70884"
                        z3="-2.25417"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.02422"
                        y3="-1.20447"
                        z3="-2.53657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <formula concise="C14H24N4O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.1723999999998</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/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/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-19567.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=000281618-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">000281618</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="49">0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000214 0.000051 0.100309 0.024606</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">-2.109301e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2446.7347435990</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.164366"
                                 y3="2.824132"
                                 z3="0.12192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.804305"
                                 y3="-1.83039"
                                 z3="1.527167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.796303"
                                 y3="0.668716"
                                 z3="-0.466207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.243557"
                                 y3="2.045341"
                                 z3="2.121023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.725171"
                                 y3="-2.212264"
                                 z3="-0.198204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.051597"
                                 y3="-0.136698"
                                 z3="1.625751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.594682"
                                 y3="0.723193"
                                 z3="-2.063413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.552263"
                                 y3="0.501073"
                                 z3="-0.051989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.012614"
                                 y3="0.86358"
                                 z3="-2.525284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.378412"
                                 y3="1.273707"
                                 z3="-2.519679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.002226"
                                 y3="-0.985993"
                                 z3="-2.342733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.799365"
                                 y3="0.85577"
                                 z3="-0.010726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.220285"
                                 y3="1.380528"
                                 z3="-1.368785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.360077"
                                 y3="0.086343"
                                 z3="0.690616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.238333"
                                 y3="0.853344"
                                 z3="-1.447216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.385471"
                                 y3="1.952205"
                                 z3="0.883433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.150756"
                                 y3="-1.439007"
                                 z3="0.600461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.812637"
                                 y3="0.295499"
                                 z3="0.466865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.031238"
                                 y3="3.79947"
                                 z3="0.866498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.121704"
                                 y3="-3.293812"
                                 z3="1.600026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.40743"
                                 y3="0.336657"
                                 z3="-2.286474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.204285"
                                 y3="0.464281"
                                 z3="-0.015094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.385059"
                                 y3="3.152711"
                                 z3="1.167961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.147053"
                                 y3="-4.000194"
                                 z3="2.544825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.655692"
                                 y3="-0.976442"
                                 z3="-0.268804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.642278"
                                 y3="0.172181"
                                 z3="-0.22846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.220491"
                                 y3="2.49035"
                                 z3="-1.352263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.431019"
                                 y3="0.362197"
                                 z3="1.756127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.279654"
                                 y3="-0.04451"
                                 z3="-2.096573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.955305"
                                 y3="1.600184"
                                 z3="-1.820386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.570744"
                                 y3="1.110629"
                                 z3="-3.424609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.612027"
                                 y3="2.235289"
                                 z3="-2.243994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.499896"
                                 y3="4.106162"
                                 z3="1.783971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.119826"
                                 y3="4.65054"
                                 z3="0.172392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.157129"
                                 y3="-3.314018"
                                 z3="1.975058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.073234"
                                 y3="-3.713855"
                                 z3="0.579679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.77489"
                                 y3="1.190467"
                                 z3="-0.616684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.271244"
                                 y3="0.721562"
                                 z3="1.056565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.071371"
                                 y3="3.908407"
                                 z3="1.59301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.276777"
                                 y3="2.337007"
                                 z3="1.902943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.838012"
                                 y3="2.742886"
                                 z3="0.248384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.437081"
                                 y3="-5.061951"
                                 z3="2.652608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.16161"
                                 y3="-3.533562"
                                 z3="3.544367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.881514"
                                 y3="-3.960774"
                                 z3="2.149399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.073096"
                                 y3="-1.679549"
                                 z3="0.349414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.532174"
                                 y3="-1.24731"
                                 z3="-1.331718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.7243"
                                 y3="-1.085681"
                                 z3="-0.004528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.709949"
                                 y3="-1.708835"
                                 z3="-2.254169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.024217"
                                 y3="-1.204471"
                                 z3="-2.536571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N4O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.1723999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.048669 0.000000 6.365633 5.602202 0.000000 2.334699 3.945491 5.830012 0.000000 5.815255 2.337099 4.219446 5.232772 0.000000 6.183388 4.212635 2.362111 4.843030 3.612069 0.000000 3.885365 5.812057 8.541819 5.521559 6.355844 8.533166 0.000000 4.386363 3.671902 2.288099 3.863076 2.840362 2.338710 6.471483 0.000000 3.489697 4.870649 5.234831 4.799798 4.230368 5.894867 3.614449 3.581507 0.000000 3.070453 5.337621 6.535279 4.839363 5.212818 6.975588 2.328754 4.704962 1.426057 0.000000 4.614496 4.529899 7.244267 5.675123 4.471715 7.288274 2.352712 5.310578 2.722646 2.350893 0.000000 2.399015 3.095254 4.621971 2.481278 3.431063 4.300344 4.316889 2.378585 2.523596 2.993811 3.699046 0.000000 2.843527 4.363211 4.177835 3.697002 3.895164 4.687689 4.477717 2.376830 1.494159 2.448158 3.779972 1.566853 0.000000 3.767189 2.393631 3.672199 2.907814 2.491363 2.858060 5.704375 1.464504 3.581953 4.383509 4.653621 1.558270 2.500573 0.000000 4.233740 4.496860 2.745847 4.506991 3.349824 3.702869 5.866916 1.472856 2.495816 3.795751 4.708232 2.493135 1.552946 2.435149 0.000000 1.395291 3.880744 5.506329 1.249177 4.792447 4.960053 4.526964 3.407503 3.597705 3.609358 4.653499 1.531408 2.599415 2.562334 3.677468 0.000000 4.874746 1.387122 4.343995 4.049308 1.251297 3.340974 5.855810 2.480690 4.052853 4.846729 4.336924 2.557788 3.459101 1.542283 3.260472 3.733683 0.000000 5.593168 4.327345 1.406241 4.717085 3.329971 1.259727 7.839235 1.378410 4.889603 6.068223 6.583973 3.686266 3.707494 2.471611 2.540341 4.532363 3.179932 0.000000 1.502381 6.090241 7.628436 2.801179 7.168343 7.284968 4.526833 5.721147 4.919195 4.274559 5.762002 3.796860 4.330038 5.031825 5.679980 2.474111 6.134941 6.825569 0.000000 6.379748 1.499218 6.645129 5.365896 2.795411 5.233017 6.451255 4.927515 5.857815 6.278018 4.940419 4.462898 5.610334 3.801072 5.661657 5.301299 2.461420 5.444837 7.382346 0.000000 3.678736 5.100609 7.437567 5.198844 5.285476 7.566280 1.268359 5.442289 2.463701 1.411143 1.384470 3.500073 3.477026 4.808309 4.749151 4.092264 4.914068 6.802338 4.698279 5.788759 0.000000 7.738520 6.614169 1.492551 6.974053 5.221100 2.772655 10.014110 3.652394 6.716422 8.026544 8.652631 6.016402 5.665505 4.909910 4.234515 6.815141 5.435032 2.445558 8.928859 7.533260 8.907137 0.000000 2.476619 6.146717 8.704908 3.464626 7.534176 8.144546 4.048244 6.615985 5.500324 4.599563 5.600542 4.418421 5.188550 5.669814 6.614286 3.243409 6.479163 7.775733 1.530362 7.238358 4.562789 10.029097 0.000000 7.517410 2.485087 6.812862 6.158768 3.388462 5.099280 7.957867 5.467405 7.078948 7.644750 6.412928 5.526006 6.653862 4.516089 6.435256 6.302774 3.229384 5.615217 8.483517 1.530217 7.264970 7.424388 8.427366 0.000000 8.703467 6.759164 2.490550 7.902030 5.083530 3.328035 10.544171 4.366714 7.276241 8.641553 8.902854 6.715010 6.425914 5.485758 4.924412 7.712496 5.592308 3.200313 9.978026 7.402420 9.377388 1.530954 10.951296 7.122600 0.000000 2.725470 2.791902 5.466373 3.031135 3.360254 5.056280 3.519568 3.216272 2.479901 2.646684 2.767847 1.106889 2.186895 2.204880 3.201136 2.114413 2.549119 4.510538 4.035513 3.953159 2.716291 6.856112 4.284437 5.228338 7.387918 0.000000 2.462372 5.225012 4.498675 3.648070 4.933630 5.145533 4.770967 2.964893 2.156344 2.738559 4.561145 2.192412 1.109945 3.207751 2.194760 2.577812 4.403499 4.162507 3.812741 6.556274 3.958248 5.943162 4.912624 7.570987 6.908115 2.942502 0.000000 3.932910 2.527031 4.044485 2.402151 3.245579 2.670828 6.322727 2.132078 4.545981 5.196756 5.514113 2.208898 3.350563 1.102924 3.339819 2.566974 2.158344 2.709013 4.959184 3.975137 5.574672 5.092319 5.597099 4.470645 5.761034 2.876326 3.823034 0.000000 5.001209 4.545739 3.082257 5.340617 2.934351 4.123588 5.924381 2.133612 2.502581 3.911286 4.391068 3.079542 2.193223 2.937885 1.108834 4.468803 3.239294 3.006137 6.491515 5.476251 4.706390 4.471482 7.277938 6.263027 4.833109 3.474836 3.038083 3.965966 0.000000 4.716173 5.530859 2.467936 5.095644 4.321975 4.011792 6.612904 2.120782 3.138154 4.401897 5.615895 3.378939 2.232797 3.337903 1.100488 4.312231 4.284108 2.769249 6.076332 6.717023 5.529255 3.886544 7.179190 7.405350 4.768571 4.185215 2.397003 4.080135 1.799389 0.000000 4.248952 5.764046 5.293253 5.663956 4.809439 6.339031 4.265564 4.031536 1.032021 2.028092 3.387976 3.431008 2.102874 4.341735 2.692404 4.464444 4.818962 5.220658 5.630053 6.704447 3.152962 6.737471 6.309580 7.869826 7.285841 3.499177 2.514145 5.329513 2.553820 3.032181 0.000000 2.478848 5.832603 6.832377 4.578446 5.924768 7.257953 2.499993 5.015347 2.125754 1.027238 3.246331 3.190032 2.686454 4.697159 4.167721 3.371257 5.405955 6.366987 3.506788 6.896993 2.058950 8.318606 3.953067 8.239547 9.086901 3.042894 2.565090 5.363727 4.512693 4.630694 2.612575 0.000000 2.125699 6.179290 7.518075 2.437001 7.365635 6.988989 5.534887 5.726029 5.594285 5.153539 6.573588 4.083845 4.750324 5.053100 5.915721 2.586976 6.259038 6.669252 1.103694 7.529466 5.621504 8.709440 2.200540 8.475127 9.826513 4.501288 4.200298 4.754820 6.824346 6.254609 6.310638 4.442661 0.000000 2.061848 7.014236 8.005971 3.755610 7.875241 7.944581 4.753744 6.252747 5.104788 4.381774 6.173345 4.451781 4.634171 5.762827 6.002947 3.285510 6.925499 7.365271 1.101794 8.315249 4.973764 9.319374 2.198969 9.449922 10.433949 4.732814 3.923919 5.788489 6.822545 6.247623 5.653955 3.454015 1.810483 0.000000 6.411791 2.057156 7.567384 5.438626 3.774200 6.111318 6.208863 5.694157 6.246224 6.426418 4.977671 4.813937 6.080412 4.421377 6.372443 5.433250 3.275899 6.324700 7.252219 1.101436 5.749029 8.510386 6.887210 2.199063 8.458094 4.156218 6.965079 4.501222 6.251347 7.447610 7.158947 6.985853 7.430550 8.222565 0.000000 6.644199 2.125440 6.634244 5.964318 2.468631 5.559186 6.250914 5.005782 5.531490 6.015421 4.438776 4.615740 5.520577 4.063027 5.505538 5.682781 2.583315 5.584590 7.769562 1.104488 5.483608 7.564246 7.646175 2.191255 7.313809 4.009760 6.553757 4.501223 5.114929 6.570492 6.289870 6.762642 8.039798 8.620761 1.811569 0.000000 8.139176 7.550330 2.051749 7.581850 6.103554 3.769112 10.480429 4.315637 7.058316 8.372852 9.206193 6.610600 6.045155 5.678761 4.624260 7.355363 6.326647 3.278718 9.303473 8.519717 9.371883 1.102201 10.500473 8.485724 2.197891 7.496800 6.178622 5.905355 4.891052 4.025667 6.939588 8.606984 9.095961 9.576571 9.482850 8.507671 0.000000 7.783486 6.606529 2.120632 6.732614 5.554148 2.446920 10.347500 3.886943 7.234410 8.462365 9.106112 6.165178 6.039325 4.965580 4.748753 6.771729 5.576333 2.563986 8.856684 7.568908 9.308246 1.104142 9.958267 7.339471 2.188063 7.053361 6.252217 4.903704 5.144117 4.477083 7.372999 8.679344 8.507365 9.307453 8.503544 7.755820 1.809225 0.000000 3.433720 7.151642 9.662899 4.289752 8.618060 9.074500 4.872602 7.628137 6.534893 5.577444 6.612608 5.490045 6.220566 6.702471 7.641253 4.232740 7.539934 8.745221 2.168370 8.214127 5.529602 10.956145 1.105788 9.364872 11.933063 5.388489 5.849492 6.548168 8.341109 8.145756 7.297925 4.854925 2.586128 2.525360 7.797576 8.666650 11.397865 10.835748 0.000000 2.805640 5.437506 8.577336 3.055004 7.080266 7.739581 4.293884 6.416395 5.695168 4.928893 5.540088 4.236577 5.298508 5.294869 6.621273 3.089842 5.963035 7.515974 2.182747 6.461607 4.723175 9.852741 1.103312 7.591228 10.693426 4.021186 5.203204 5.107325 7.248564 7.296913 6.604657 4.469768 2.510253 3.112198 6.035909 6.973281 10.425885 9.720634 1.787942 0.000000 2.677868 6.230645 8.908660 4.112597 7.463374 8.510880 3.079411 6.778758 5.085145 3.983753 4.897809 4.465312 5.078844 5.854308 6.585393 3.598403 6.519202 8.035538 2.182399 7.216620 3.776507 10.300932 1.103968 8.529236 11.145345 4.128997 4.893603 5.975254 7.119989 7.192686 5.862143 3.380031 3.111806 2.568478 6.845044 7.481498 10.760671 10.340985 1.794691 1.793680 0.000000 8.460390 3.441578 7.777473 7.172628 4.195077 6.122371 8.543676 6.497659 7.890103 8.406062 6.938792 6.499540 7.597640 5.566849 7.389606 7.295739 4.205066 6.636295 9.404500 2.168629 7.896991 8.335519 9.234250 1.105921 7.896070 6.095014 8.551208 5.565847 7.118751 8.373484 8.663208 9.053000 9.437374 10.376949 2.544191 2.553250 9.400510 8.281386 10.152178 8.369578 9.277067 0.000000 7.492960 2.717158 7.029148 5.858385 4.066823 5.054154 8.319813 5.670046 7.543191 8.049640 7.015494 5.684334 6.949157 4.638940 6.791221 6.218685 3.626474 5.742723 8.317398 2.181679 7.714444 7.579270 8.257789 1.103196 7.410812 5.491733 7.763245 4.327349 6.787557 7.721221 8.384660 8.531665 8.181195 9.332780 2.548142 3.106918 8.652909 7.335608 9.126689 7.354757 8.492705 1.790835 0.000000 7.708632 2.787058 6.063791 6.371040 2.931377 4.427982 8.347218 5.020368 6.979597 7.734804 6.641687 5.539909 6.490076 4.333486 6.019858 6.457957 3.048364 4.967496 8.785036 2.181635 7.519303 6.553815 8.905149 1.102663 6.127538 5.394910 7.422469 4.364136 5.789984 6.916392 7.674487 8.360498 8.754595 9.699176 3.111598 2.519133 7.624410 6.510629 9.882835 8.144369 9.014760 1.790113 1.793475 0.000000 8.527353 5.996140 2.794600 7.544104 4.414535 2.845327 10.249919 4.160829 7.194947 8.513424 8.540463 6.406508 6.351076 5.044536 4.934454 7.428856 4.934604 3.004045 9.796288 6.522685 9.106718 2.178551 10.652580 6.120064 1.102711 6.989928 6.950239 5.262741 4.800667 5.018496 7.340386 9.006267 9.637563 10.354967 7.588831 6.478333 3.108513 2.510908 11.648261 10.293993 10.853488 6.863483 6.406812 5.100323 0.000000 8.827595 6.975971 2.726447 8.286948 5.032223 4.016633 10.342701 4.531472 6.979592 8.387142 8.598048 6.801202 6.324373 5.711309 4.781543 7.937103 5.720990 3.607082 10.180087 7.553634 9.128912 2.184160 11.133737 7.406725 1.103817 7.396276 6.860297 6.176332 4.485048 4.597935 6.869183 8.904423 10.143043 10.578473 8.621568 7.305388 2.552047 3.106193 12.147865 10.932789 11.223152 8.127628 7.837240 6.411685 1.795491 0.000000 9.711386 7.718845 3.444448 8.820885 6.107065 4.128816 11.646046 5.410176 8.367417 9.734067 10.004122 7.770123 7.494708 6.508471 5.994748 8.705493 6.610774 4.175042 10.945040 8.307239 10.482475 2.170931 11.948077 7.887273 1.106209 8.463568 7.926822 6.693403 5.924935 5.766674 8.350952 10.159284 10.734978 11.394839 9.368246 8.249250 2.541056 2.550180 12.908559 11.678054 12.182321 8.611415 8.124194 6.858842 1.790092 1.791290 0.000000 5.346252 4.770330 8.074242 6.270505 4.914338 7.952603 2.594976 6.117529 3.737170 3.277048 1.015488 4.481265 4.744030 5.334748 5.630402 5.352659 4.809029 7.346122 6.367153 4.905709 2.067994 9.444546 5.983425 6.401164 9.601734 3.452098 5.533797 6.125297 5.262219 6.575171 4.378803 4.094099 7.182269 6.832137 4.782700 4.359251 10.052337 9.875708 6.943174 5.828526 5.230021 6.784653 7.038704 6.748642 9.160861 9.299503 10.692182 0.000000 4.828753 4.288814 6.455516 5.732704 3.747365 6.650485 3.247623 4.676883 2.302239 2.503419 1.020690 3.482061 3.361564 4.214949 4.008183 4.697768 3.824459 5.887758 6.134688 4.721367 2.085882 7.835421 6.187258 6.095933 8.010978 2.714484 4.278752 5.187474 3.529118 4.920935 2.874175 3.501867 6.862665 6.543699 4.982233 4.112468 8.381394 8.357271 7.244316 6.109450 5.590621 6.657832 6.772871 6.164316 7.676357 7.651964 9.108342 1.782085 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24N4O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.650369"
                                 y3="-1.534988"
                                 z3="-1.024085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.345509"
                                 y3="2.524534"
                                 z3="-0.839523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.547681"
                                 y3="-1.908076"
                                 z3="0.37815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.260005"
                                 y3="-0.593855"
                                 z3="-2.646421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.664013"
                                 y3="1.822779"
                                 z3="0.958008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.403535"
                                 y3="-0.32418"
                                 z3="-1.368293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.528056"
                                 y3="0.567315"
                                 z3="1.64999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.563119"
                                 y3="-0.841559"
                                 z3="-0.021165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.291003"
                                 y3="-0.964566"
                                 z3="2.13894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.701287"
                                 y3="-0.841843"
                                 z3="1.966673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.515652"
                                 y3="1.440036"
                                 z3="2.500779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.74503"
                                 y3="-0.308673"
                                 z3="-0.235983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.562736"
                                 y3="-1.372607"
                                 z3="0.89973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.687563"
                                 y3="0.165203"
                                 z3="-0.624987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.962848"
                                 y3="-1.445261"
                                 z3="1.180719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.531305"
                                 y3="-0.8173"
                                 z3="-1.447708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.982025"
                                 y3="1.569796"
                                 z3="-0.060145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.87933"
                                 y3="-0.957481"
                                 z3="-0.413803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.679539"
                                 y3="-1.879214"
                                 z3="-2.063059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.540917"
                                 y3="3.959493"
                                 z3="-0.451757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.322109"
                                 y3="0.424438"
                                 z3="2.016066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.992146"
                                 y3="-2.097032"
                                 z3="0.0533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.690065"
                                 y3="-0.735832"
                                 z3="-2.179349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.81343"
                                 y3="4.51321"
                                 z3="-1.096483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.853628"
                                 y3="-1.049804"
                                 z3="0.76392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.337181"
                                 y3="0.5361"
                                 z3="0.165167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.926175"
                                 y3="-2.354475"
                                 z3="0.531186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.80883"
                                 y3="0.201841"
                                 z3="-1.720612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.208271"
                                 y3="-0.848875"
                                 z3="2.08272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.33563"
                                 y3="-2.471798"
                                 z3="1.316103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.082647"
                                 y3="-1.600576"
                                 z3="2.924527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.198492"
                                 y3="-1.534205"
                                 z3="1.393402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.158567"
                                 y3="-2.076401"
                                 z3="-3.015869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.137596"
                                 y3="-2.804432"
                                 z3="-1.678214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.368431"
                                 y3="4.453798"
                                 z3="-0.828469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.584878"
                                 y3="4.021598"
                                 z3="0.650107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.203724"
                                 y3="-3.118992"
                                 z3="0.407814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.11665"
                                 y3="-2.040693"
                                 z3="-1.042353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.521947"
                                 y3="-1.041098"
                                 z3="-2.840827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.219662"
                                 y3="0.162721"
                                 z3="-2.613651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.104125"
                                 y3="-0.475438"
                                 z3="-1.189655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.906906"
                                 y3="5.591395"
                                 z3="-0.868796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.782961"
                                 y3="4.391627"
                                 z3="-2.192535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.707251"
                                 y3="3.998384"
                                 z3="-0.706736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.625522"
                                 y3="-0.039306"
                                 z3="0.385988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.681956"
                                 y3="-1.071429"
                                 z3="1.854092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.924111"
                                 y3="-1.256553"
                                 z3="0.57679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.926651"
                                 y3="2.359914"
                                 z3="2.62774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.556536"
                                 y3="1.230583"
                                 z3="2.780124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C14H24N4O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.1723999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,19,20,22,15,13,12,14,16,17,21,18,11,9,10,8,4,5,7,6,1,2,3/CRV:11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:49OOOO1O1O1O1NNNNCCCCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9s12;s8s12;s8s13;s1s4s12;s2s5s14;s3s6s8;s1;s2;s7s10s11;s3;s19;s20;s22;s12;s13;s14;s15;s15;s9;s10;s19;s19;s20;s20;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2684876 0.1369804 0.1241703</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= 19701 NPrTT= 100278 LenC2= 16727 LenP2D= 50711.</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= 298 RedAO= T EigKep= 1.59D-03 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49.</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">-1291.29871108656</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.85530677216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.443404314400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.67419590194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.818889129775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.79257530889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118379406957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.89335363073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100778321834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91130369698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017950066253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91397313134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002669434359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91432072752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347596180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91434969232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028964805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442467648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074984157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91441916360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005512879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442706581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007902210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442703026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442722667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442724248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442724262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442724281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.91442724276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-1291.91442724</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">1.286066969255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.917320212899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.892604072802e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      289132 IEndB=      289132 NGot=   939524096 MDV=   939340707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939340707 LenY=   939251462</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523304 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.55D+02 5.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.43D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.37D-01 6.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.66D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.09D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.94D-12 1.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 7.42D-16 1.96D-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 696 with 150 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 202.25 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">243.405 -5.246 191.991 7.440 -4.158 171.366</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.376 -2.630 302.806 13.425 -25.586 322.874</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">PT8050.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T19:23:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.81772 -18.81172 -18.79591 -18.77414 -18.76891 -18.74066 -18.72267 -14.04911 -14.04133 -14.04100 -14.01159 -10.04244 -10.03943 -10.03427 -10.02238 -9.96608 -9.96590 -9.96402 -9.96146 -9.95205 -9.94854 -9.94719 -9.89487 -9.89303 -9.88763 -1.01910 -1.01495 -1.00206 -0.95822 -0.94344 -0.93862 -0.92125 -0.91003 -0.88374 -0.82207 -0.77215 -0.74274 -0.71316 -0.70290 -0.68885 -0.68544 -0.64070 -0.60126 -0.59363 -0.57305 -0.56411 -0.56035 -0.53129 -0.51637 -0.50384 -0.49866 -0.49045 -0.48514 -0.48082 -0.45530 -0.44984 -0.44016 -0.42993 -0.42929 -0.42233 -0.41819 -0.41367 -0.40809 -0.40460 -0.39796 -0.38950 -0.38180 -0.37909 -0.36847 -0.36669 -0.36306 -0.35572 -0.35155 -0.34887 -0.34799 -0.34351 -0.33780 -0.33250 -0.33131 -0.32687 -0.32546 -0.32000 -0.30300 -0.29803 -0.29119 -0.26783 -0.26298 -0.24566 -0.24422 -0.23889 -0.23505 -0.22672 -0.22318 -0.21582 -0.21177 -0.20303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.06043 -0.05366 -0.00889 0.00947 0.02597 0.03669 0.04336 0.04582 0.06182 0.06819 0.07495 0.09081 0.09602 0.09707 0.09882 0.10228 0.10379 0.10728 0.11037 0.11356 0.11769 0.12799 0.13354 0.13813 0.13960 0.14430 0.15207 0.15450 0.15916 0.16346 0.16768 0.16916 0.17066 0.17102 0.17773 0.18486 0.18873 0.19250 0.19388 0.19477 0.19939 0.20361 0.20427 0.20706 0.22341 0.23582 0.23748 0.24046 0.24799 0.25256 0.25421 0.25749 0.26384 0.27000 0.27317 0.27582 0.28319 0.28693 0.28753 0.29190 0.29903 0.30397 0.30751 0.30995 0.31574 0.32871 0.33520 0.34010 0.35223 0.35797 0.36303 0.36881 0.37636 0.37774 0.38690 0.39086 0.39910 0.41155 0.41966 0.42811 0.43412 0.44983 0.45006 0.45522 0.46187 0.47073 0.47770 0.48416 0.49067 0.49886 0.50782 0.51062 0.51820 0.52266 0.54074 0.54468 0.55428 0.57124 0.58378 0.58828 0.61762 0.62196 0.65491 0.65882 0.68561 0.69715 0.70373 0.73832 0.74864 0.75594 0.76945 0.77753 0.78046 0.79393 0.79955 0.81125 0.81357 0.82167 0.83261 0.84523 0.84779 0.85801 0.86494 0.87168 0.87878 0.88570 0.89067 0.89186 0.90303 0.91226 0.92480 0.93418 0.94293 0.95347 0.96950 0.97316 0.99238 1.00286 1.00789 1.03877 1.04417 1.05278 1.05851 1.07394 1.07585 1.08388 1.08974 1.09391 1.09615 1.10088 1.10905 1.11723 1.12068 1.13000 1.14777 1.15066 1.16209 1.21051 1.23616 1.24523 1.26554 1.28415 1.29738 1.33961 1.34329 1.39643 1.43916 1.51138 1.55579 1.58447 1.66046 1.67335 1.68757 1.73114 1.74766 1.76233 1.78998 22.35218 22.36980 22.39418 22.46803 22.48436 22.49215 22.49743 22.53439 22.60962 22.61322 22.61834 22.62997 22.64054 22.70166 31.42072 31.45575 31.48495 31.51649 41.49621 41.50745 41.52879 41.54015 41.54840 41.56664 41.58000</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.289421 -0.253791 -0.311003 -0.218704 -0.234769 -0.291870 -0.301317 -0.180116 -0.368925 -0.352649 -0.624361 -0.202246 -0.147442 -0.238842 -0.427450 0.220451 0.232527 0.315525 -0.262036 -0.262184 0.235865 -0.250857 -0.663407 -0.657652 -0.663498 0.297402 0.269995 0.342951 0.248731 0.254044 0.289975 0.330045 0.242456 0.219542 0.226901 0.228339 0.216035 0.235596 0.215791 0.239753 0.263033 0.214891 0.235274 0.252836 0.255910 0.223640 0.212695 0.333292 0.349048</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.289421 -0.253791 -0.311003 -0.218704 -0.234769 -0.291870 -0.301317 -0.180116 -0.078950 -0.022605 0.057980 0.095155 0.122552 0.104109 0.075325 0.220451 0.232527 0.315525 0.199962 0.193056 0.235865 0.200774 0.055170 0.045349 0.028746</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">3.46670482e-01 -5.93250141e-01 7.85592285e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43405472e+02 -5.24582746e+00 1.91990699e+02 7.44005246e+00 -4.15774353e+00 1.71366117e+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">-7.9028 -2.1478 -0.0010 -0.0009 -0.0006 5.4947 10.9919 16.1035 25.2935</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">10.3184 16.0286 25.2593 35.6765 38.4159 43.5611 46.7434 54.7433 62.0820 65.2294 79.6915 89.3658 91.2703 100.4786 109.9949 120.6630 134.1368 156.4831 196.9113 200.0106 209.7266 220.6403 239.4918 264.5323 270.6517 294.4984 306.5026 318.5486 331.2347 337.1390 375.2276 411.4463 424.3129 431.3453 439.7201 473.4164 494.4328 504.0742 533.2927 553.4951 575.5877 595.7147 622.7961 640.4837 673.2204 680.9154 700.5289 708.2033 716.9142 730.6597 774.5663 795.2152 802.7922 812.2364 814.9348 820.9139 823.5034 876.7624 893.8227 914.8751 929.4546 947.3109 993.8925 1005.4260 1012.5479 1017.0869 1042.6457 1050.0234 1061.0371 1089.4574 1096.5525 1097.0326 1097.8112 1115.9272 1141.0935 1144.9713 1155.1288 1156.3979 1158.0681 1158.1808 1199.2648 1208.1403 1230.9113 1247.0639 1273.4302 1274.6180 1276.4945 1281.7773 1302.8080 1324.9912 1330.7643 1343.7424 1350.4343 1352.7110 1357.6508 1389.3102 1391.6865 1393.5552 1396.3392 1399.3533 1426.4345 1457.5912 1458.8737 1461.3874 1462.8214 1463.0374 1465.2849 1470.7667 1480.6063 1484.0763 1484.9342 1487.7774 1549.5903 1635.0281 1641.8254 1649.2781 1664.6154 2963.3591 2980.0279 2990.9848 2991.6069 2995.1398 3012.5432 3027.8905 3028.1931 3033.4617 3060.3026 3086.0790 3088.3333 3090.8616 3091.3942 3092.3435 3093.5856 3095.8763 3117.4185 3118.5926 3121.6805 3388.3328 3471.3090 3516.6341 3698.5350</array>
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                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
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                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
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                  <bond atomRefs2="a8 a14" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a12 a26" order="S"/>
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                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.1723999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N4O7/c1-4-23-11(19)9-8(16-17-13(15)21)7-18(14(22)25-6-3)10(9)12(20)24-5-2/h8-10,16-17H,4-7,15H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
