<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211398</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="1.69872"
                        y3="-0.55169"
                        z3="-0.80821"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.28073"
                        y3="-0.9767"
                        z3="1.11446"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.06508"
                        y3="0.59848"
                        z3="1.18333"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.59439"
                        y3="0.90887"
                        z3="1.21492"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.81156"
                        y3="1.42101"
                        z3="-1.3507"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-6.50443"
                        y3="-1.22886"
                        z3="0.94058"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.39359"
                        y3="0.43552"
                        z3="-1.84514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1323"
                        y3="0.27434"
                        z3="-2.03842"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61541"
                        y3="1.8592"
                        z3="-1.31232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21992"
                        y3="2.5155"
                        z3="-1.31668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26432"
                        y3="1.04607"
                        z3="0.0304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.61452"
                        y3="0.32111"
                        z3="-0.07814"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.08019"
                        y3="-0.16038"
                        z3="1.29075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04071"
                        y3="-0.86258"
                        z3="-0.65935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76596"
                        y3="-0.32438"
                        z3="0.44083"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64528"
                        y3="-1.7846"
                        z3="-1.51201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.07985"
                        y3="-0.73652"
                        z3="0.67763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.96693"
                        y3="-2.18685"
                        z3="-1.27266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.67176"
                        y3="-1.66757"
                        z3="-0.18771"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.48945"
                        y3="-0.29333"
                        z3="1.08055"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.69339"
                        y3="1.09801"
                        z3="2.38994"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.88391"
                        y3="-0.77254"
                        z3="0.67742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.98583"
                        y3="0.19926"
                        z3="-2.74573"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.47704"
                        y3="-0.70985"
                        z3="-1.66003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.39957"
                        y3="0.32767"
                        z3="-3.11372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03119"
                        y3="1.81025"
                        z3="-0.2830"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.33909"
                        y3="2.42389"
                        z3="-1.91648"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.06899"
                        y3="3.12175"
                        z3="-2.23536"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.07429"
                        y3="3.19417"
                        z3="-0.45766"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51781"
                        y3="0.41641"
                        z3="0.56561"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.39205"
                        y3="1.97326"
                        z3="0.63034"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.37142"
                        y3="1.00191"
                        z3="-0.52383"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.54901"
                        y3="-0.53481"
                        z3="-0.7785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.39503"
                        y3="-0.89302"
                        z3="1.75496"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.30124"
                        y3="0.66869"
                        z3="1.98634"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.07882"
                        y3="-2.1969"
                        z3="-2.34545"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.64886"
                        y3="-0.34696"
                        z3="1.51579"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.43621"
                        y3="-2.91046"
                        z3="-1.93565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.69754"
                        y3="-1.98562"
                        z3="-0.00318"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.90099"
                        y3="0.27635"
                        z3="3.08141"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59597"
                        y3="1.66349"
                        z3="2.14306"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.9110"
                        y3="1.75654"
                        z3="2.78947"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.28138"
                        y3="-2.20052"
                        z3="0.75047"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.9994"
                        y3="0.29673"
                        z3="0.94677"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.15657"
                        y3="-0.88554"
                        z3="-0.38523"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.58835"
                        y3="-1.35499"
                        z3="1.29571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</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/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/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-12294.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=000211398.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211398</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">7 14 13 20 15 21 20 8 10 11 20 22 43 8 9 23 24 25 10 26 27 28 29 12 30 31 13 32 33 34 35 15 16 17 18 36 19 37 19 38 39 40 41 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4639 1.3855 1.4625 1.3889 1.3763 1.4492 1.2142 1.4997 1.5043 1.501 1.3874 1.4766 1.0149 1.5465 1.5362 1.1035 1.1093 1.1093 1.5421 1.1112 1.0989 1.111 1.1044 1.5364 1.1136 1.1117 1.524 1.1113 1.1079 1.1053 1.1046 1.4234 1.3938 1.3972 1.4021 1.0888 1.4021 1.0854 1.3941 1.0878 1.0897 1.0938 1.0933 1.0979 1.1087 1.1029 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">7 13 15 8 8 10 20 20 22 1 1 1 8 8 9 5 5 5 7 7 24 7 7 7 10 10 26 5 5 5 9 9 28 5 5 5 12 12 30 11 11 11 13 13 32 2 2 2 12 12 34 1 1 15 3 3 14 14 14 18 15 15 19 16 16 19 17 17 18 2 2 4 3 3 3 40 40 41 6 6 6 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">14 20 21 10 11 11 22 43 43 8 9 23 9 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 16 16 14 17 17 18 36 36 19 37 37 19 38 38 18 39 39 4 6 6 40 41 42 41 42 42 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">115.4244 116.2766 117.3559 104.8385 111.5649 111.5776 119.5394 120.2434 117.8916 102.9389 110.4383 108.7751 106.4037 113.9065 113.8279 108.0522 112.4056 107.3751 110.8823 110.7232 107.3629 105.234 109.5409 112.3726 111.0973 112.0666 106.5888 108.1137 106.5688 111.9793 110.947 112.2504 106.8535 108.5397 112.4109 108.8362 110.871 109.3107 106.8113 110.742 109.744 110.9309 110.2228 109.9875 105.0718 108.5971 100.9241 109.3046 113.4063 112.9334 110.922 119.453 120.1869 120.13 114.2706 125.8196 119.9071 119.6185 119.5456 120.8267 119.2251 121.1974 119.5773 120.1698 119.5668 120.2626 120.9435 119.1231 119.9334 124.0315 107.8986 127.9914 110.4692 110.3767 101.5821 111.9991 110.8411 111.115 110.613 111.778 109.475 107.8874 107.8442 109.1441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">14 14 14 7 7 20 20 20 13 13 21 21 15 15 15 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 22 22 43 43 20 20 20 43 43 43 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 16 16 1 1 15 15 3 3 14 14 14 14 36 36 15 15 37 37 16 16 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">7 7 7 14 14 13 13 13 20 20 15 15 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">8 9 23 15 16 12 34 35 4 6 14 17 40 41 42 7 24 25 7 24 25 9 28 29 9 28 29 12 30 31 12 30 31 2 4 2 4 44 45 46 44 45 46 5 24 25 5 24 25 5 24 25 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 13 32 33 13 32 33 13 32 33 2 34 35 2 34 35 2 34 35 3 17 3 17 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">164.8336 -81.9103 43.6842 103.8024 -81.701 -86.448 154.0923 37.1585 -1.5993 -178.6013 174.4654 -6.141 -59.6842 64.7302 -177.3393 24.7646 147.4409 -94.7045 -96.1519 26.5244 144.379 -27.6839 91.6412 -151.8539 93.2243 -147.4506 -30.9457 -82.702 40.3066 158.4209 160.3987 -76.5926 41.5217 -171.0653 12.0874 -8.7401 174.4126 -18.5133 101.7287 -137.2161 178.7501 -61.008 60.0472 103.4684 -20.1338 -139.201 -12.7078 -136.31 104.6228 -138.9462 97.4516 -21.6156 -115.2644 4.2419 122.5168 -4.238 115.2684 -126.4568 122.0479 -118.4458 -0.171 19.8043 -96.7143 143.8115 -98.6617 144.8197 25.3455 142.2208 25.7022 -93.772 176.4558 -61.6305 54.032 52.523 174.4367 -69.9008 -64.9665 56.9473 172.6098 -173.359 -62.0419 65.2346 65.0083 176.3255 -56.3981 -50.387 60.9301 -171.7934 -7.0199 173.5473 178.4803 -0.9525 -173.9089 4.9992 0.5502 179.4583 -178.5898 1.2277 0.7725 -179.41 0.0176 179.6804 -178.8762 0.7865 -0.2077 179.8213 179.9718 0.0008 -0.1934 179.7773 -179.8538 0.1169</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13065 LenP2D= 40182.</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= 268 RedAO= T EigKep= 6.10D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 26 out of a maximum of 253</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="132">0.00076 0.00102 0.00284 0.00394 0.00419 0.00495 0.00783 0.00845 0.00906 0.01032 0.01808 0.01854 0.01875 0.01991 0.02009 0.02065 0.02088 0.02101 0.02115 0.02122 0.02141 0.02220 0.02270 0.02361 0.03253 0.03766 0.04058 0.04387 0.04635 0.04905 0.04990 0.05046 0.05335 0.05426 0.05658 0.05737 0.05981 0.06120 0.06526 0.06754 0.06971 0.07131 0.07615 0.07628 0.08034 0.08437 0.08611 0.09089 0.09556 0.09931 0.10374 0.10600 0.11642 0.12027 0.12856 0.13756 0.14091 0.15038 0.15626 0.15803 0.15933 0.15991 0.16000 0.16005 0.16051 0.16062 0.16087 0.16118 0.16633 0.19785 0.20609 0.21225 0.21900 0.22011 0.22221 0.22746 0.24282 0.24675 0.24918 0.24961 0.25056 0.25397 0.25943 0.26310 0.26966 0.28321 0.28910 0.29061 0.30111 0.30884 0.31343 0.32207 0.32410 0.32436 0.32475 0.32578 0.32659 0.32802 0.32900 0.33061 0.33162 0.33188 0.33203 0.33262 0.33345 0.33495 0.33890 0.33904 0.34142 0.34397 0.34419 0.34802 0.34857 0.35002 0.35166 0.35480 0.36454 0.37037 0.38396 0.38762 0.41409 0.42073 0.45065 0.45733 0.45933 0.46279 0.47172 0.47475 0.48440 0.50392 0.54965 0.90582</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.77846581D-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">0.00127066 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000069 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</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">0.000054 0.000010 0.005543 0.001270</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">-1.040498e-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">7 14 13 20 15 21 20 8 10 11 20 22 43 8 9 23 24 25 10 26 27 28 29 12 30 31 13 32 33 34 35 15 16 17 18 36 19 37 19 38 39 40 41 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4866 1.3992 1.4873 1.4112 1.4034 1.4642 1.2591 1.4887 1.4925 1.4967 1.3776 1.4637 1.0199 1.5539 1.5583 1.1077 1.1005 1.108 1.5735 1.1036 1.1048 1.1076 1.1026 1.5432 1.114 1.1066 1.5348 1.1046 1.1061 1.1033 1.1055 1.4331 1.4125 1.4118 1.4167 1.0939 1.4172 1.0941 1.4075 1.0951 1.095 1.1078 1.1079 1.1 1.1017 1.106 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">7 13 15 8 8 10 20 20 22 1 1 1 8 8 9 5 5 5 7 7 24 7 7 7 10 10 26 5 5 5 9 9 28 5 5 5 12 12 30 11 11 11 13 13 32 2 2 2 12 12 34 1 1 15 3 3 14 14 14 18 15 15 19 16 16 19 17 17 18 2 2 4 3 3 3 40 40 41 6 6 6 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">14 20 21 10 11 11 22 43 43 8 9 23 9 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 16 16 14 17 17 18 36 36 19 37 37 19 38 38 18 39 39 4 6 6 40 41 42 41 42 42 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">118.8421 115.4818 117.0203 102.7843 114.2712 113.9716 122.0945 117.1751 120.7301 105.2925 112.053 108.6187 104.1788 112.6637 113.7122 106.7623 112.3699 108.8091 111.5392 108.721 108.5489 104.1804 109.7182 111.7767 111.8787 111.5936 107.7216 107.2673 108.5644 110.6388 109.4883 112.9023 107.9053 111.4827 112.2498 106.9542 109.5236 108.6085 107.8629 110.6406 109.3383 110.2708 110.1253 108.7222 107.6932 111.1139 104.0851 108.6481 111.3749 111.1762 110.1924 115.4089 125.186 119.4022 115.5136 124.8067 119.6795 120.4706 120.0319 119.4959 120.3873 120.1885 119.4242 120.0766 119.4866 120.4366 119.9799 119.5691 120.4505 124.7663 108.8588 126.3722 111.4166 111.4574 105.0182 109.4913 109.6547 109.7087 107.7544 111.3723 111.5027 108.6335 108.6168 108.8785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">14 14 14 7 7 20 20 20 13 13 21 21 15 15 15 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 22 22 43 43 20 20 20 43 43 43 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 16 16 1 1 15 15 3 3 14 14 14 14 36 36 15 15 37 37 16 16 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">7 7 7 14 14 13 13 13 20 20 15 15 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">8 9 23 15 16 12 34 35 4 6 14 17 40 41 42 7 24 25 7 24 25 9 28 29 9 28 29 12 30 31 12 30 31 2 4 2 4 44 45 46 44 45 46 5 24 25 5 24 25 5 24 25 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 13 32 33 13 32 33 13 32 33 2 34 35 2 34 35 2 34 35 3 17 3 17 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">173.4021 -73.9695 52.4952 177.299 -3.3335 -88.2966 151.7235 34.3192 -4.0116 176.552 179.3626 -0.8001 -60.9473 61.6868 -179.5874 38.9976 161.5855 -78.177 -85.0113 37.5766 157.8141 -34.9562 83.2685 -158.4985 89.2508 -152.5245 -34.2916 -76.2797 47.022 165.1338 165.9362 -70.7621 47.3497 179.0555 -0.3695 -0.7658 179.8092 1.2714 120.3211 -117.834 -178.9135 -59.8638 61.981 90.2568 -32.8498 -152.5104 -27.8137 -150.9202 89.4191 -151.5232 85.3702 -34.2904 -107.4967 12.4277 131.8595 5.8226 125.747 -114.8212 128.8502 -111.2254 8.2064 17.7829 -99.8406 139.9247 -100.6724 141.7041 21.4694 138.5494 20.9259 -99.3088 174.9903 -63.5529 54.6746 50.1502 171.607 -70.1655 -67.4173 54.0395 172.267 -178.3063 -62.7574 60.5504 60.7025 176.2514 -60.4408 -57.07 58.4789 -178.2133 -1.4377 178.716 179.1556 -0.6906 -178.6711 1.7922 0.6731 -178.8636 -179.577 0.3447 0.254 -179.8243 -0.2152 179.949 179.324 -0.5118 0.2075 179.9503 -179.7148 0.028 -0.2299 -179.9704 179.6044</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.698724"
                                 y3="-0.551686"
                                 z3="-0.808214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.280734"
                                 y3="-0.9767"
                                 z3="1.114463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.065075"
                                 y3="0.598482"
                                 z3="1.183331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.594387"
                                 y3="0.908867"
                                 z3="1.214922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.81156"
                                 y3="1.421013"
                                 z3="-1.350695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.504431"
                                 y3="-1.22886"
                                 z3="0.940583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.393587"
                                 y3="0.435515"
                                 z3="-1.84514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.132303"
                                 y3="0.274337"
                                 z3="-2.038418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.61541"
                                 y3="1.8592"
                                 z3="-1.312323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.21992"
                                 y3="2.515501"
                                 z3="-1.316676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.264317"
                                 y3="1.046066"
                                 z3="0.030397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.614524"
                                 y3="0.321106"
                                 z3="-0.078137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.080188"
                                 y3="-0.160381"
                                 z3="1.290753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.040707"
                                 y3="-0.862577"
                                 z3="-0.659346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.765958"
                                 y3="-0.324379"
                                 z3="0.440832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.645275"
                                 y3="-1.784596"
                                 z3="-1.512013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.079849"
                                 y3="-0.73652"
                                 z3="0.677628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.96693"
                                 y3="-2.186848"
                                 z3="-1.272659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.671763"
                                 y3="-1.667569"
                                 z3="-0.18771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.489446"
                                 y3="-0.293327"
                                 z3="1.08055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.693387"
                                 y3="1.098014"
                                 z3="2.389936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.88391"
                                 y3="-0.772536"
                                 z3="0.677424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.98583"
                                 y3="0.199259"
                                 z3="-2.745728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.477042"
                                 y3="-0.709849"
                                 z3="-1.660026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.399567"
                                 y3="0.32767"
                                 z3="-3.113724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.031187"
                                 y3="1.810247"
                                 z3="-0.282997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.339094"
                                 y3="2.423893"
                                 z3="-1.916484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.068988"
                                 y3="3.12175"
                                 z3="-2.235356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.074292"
                                 y3="3.194174"
                                 z3="-0.457664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.517808"
                                 y3="0.416407"
                                 z3="0.56561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.392052"
                                 y3="1.973255"
                                 z3="0.630338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.37142"
                                 y3="1.001907"
                                 z3="-0.523827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.549011"
                                 y3="-0.534806"
                                 z3="-0.778499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.395034"
                                 y3="-0.893017"
                                 z3="1.754957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.301241"
                                 y3="0.668685"
                                 z3="1.986336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.078816"
                                 y3="-2.196903"
                                 z3="-2.345454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.648863"
                                 y3="-0.346956"
                                 z3="1.51579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.436213"
                                 y3="-2.910457"
                                 z3="-1.935645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.697544"
                                 y3="-1.985624"
                                 z3="-0.003181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.900989"
                                 y3="0.276346"
                                 z3="3.08141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.595969"
                                 y3="1.663489"
                                 z3="2.14306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.9110"
                                 y3="1.756538"
                                 z3="2.789469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.281376"
                                 y3="-2.20052"
                                 z3="0.750472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.999397"
                                 y3="0.296725"
                                 z3="0.946774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.15657"
                                 y3="-0.88554"
                                 z3="-0.385225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.588351"
                                 y3="-1.35499"
                                 z3="1.295707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.295335 0.000000 2.675080 7.513112 0.000000 7.708162 2.300248 8.665080 0.000000 3.238418 4.884793 4.703844 5.451616 0.000000 8.414785 2.244693 9.745437 2.339512 6.684352 0.000000 1.463861 6.553741 3.462956 7.643286 2.465432 8.538682 0.000000 2.355499 5.358660 4.550600 6.389148 1.499740 7.192918 1.546504 0.000000 2.464435 6.978261 3.149480 7.698784 2.466508 8.974604 1.536222 2.468503 0.000000 3.442823 6.193690 4.244986 6.541898 1.504331 8.020745 2.446040 2.380712 1.542123 0.000000 3.469249 3.790192 4.502580 4.491261 1.500996 5.784680 3.309813 2.481334 3.279773 2.485318 0.000000 4.460817 2.425459 5.824610 3.301068 2.465741 4.309473 4.381820 3.163275 4.667043 3.792548 1.536361 0.000000 5.234194 1.462452 6.192873 2.733174 3.824229 3.604124 5.495778 4.467929 5.736144 4.984952 2.518213 1.523986 0.000000 1.385544 7.534117 2.351754 9.011978 4.531303 9.685226 2.409181 3.641759 3.141006 4.449757 4.759401 5.806940 6.462300 0.000000 2.425952 8.101145 1.376305 9.472918 5.216285 10.322244 3.381013 4.658495 3.530783 4.871154 5.229746 6.434014 6.900650 1.423390 0.000000 2.409245 8.388843 3.644252 10.003113 5.492297 10.456606 3.179617 4.334328 4.175821 5.501095 5.873310 6.758333 7.464946 1.393794 2.441393 0.000000 3.697823 9.373848 2.469267 10.813663 6.593765 11.597719 4.618068 5.963662 4.764452 6.178333 6.621553 7.803405 8.203296 2.441616 1.397227 2.819751 0.000000 3.683834 9.627154 4.172170 11.283303 6.812760 11.722129 4.469150 5.713667 5.254024 6.681925 7.139897 8.074352 8.685261 2.416647 2.801281 1.402094 2.433068 0.000000 4.173159 10.061071 3.716122 11.641801 7.274981 12.236225 5.047061 6.394005 5.491526 6.963852 7.451214 8.522288 9.003006 2.791578 2.414812 2.423660 1.402150 1.394114 0.000000 7.436664 1.388932 8.601495 1.214224 5.543693 1.387446 7.514454 6.224884 7.799884 6.799490 4.555053 3.159946 2.422062 8.724379 9.277538 9.611888 10.586253 10.883879 11.316784 0.000000 4.114408 8.337738 1.449208 9.363716 5.864401 10.559851 4.864551 5.909710 4.313249 5.273824 5.490806 6.817970 6.976609 3.683481 2.414016 4.851491 2.867018 5.082011 4.266929 9.379485 0.000000 9.699627 3.635322 11.046081 2.891009 7.677438 1.476634 9.689926 8.280045 10.055954 8.969932 6.895286 5.434460 4.881255 11.006467 11.660885 11.778795 12.963809 13.074677 13.612708 2.474997 11.851813 0.000000 2.097691 7.453441 4.094100 8.581957 3.356217 9.365519 1.103462 2.234371 2.224245 3.244319 4.357454 5.319224 6.487454 2.567733 3.687440 2.865570 4.708291 4.092725 4.859486 8.412063 5.486215 10.491622 0.000000 2.341913 4.715620 4.726838 6.088743 2.179027 6.584980 2.201222 1.109346 3.331556 3.317609 2.561361 2.852029 3.973082 3.660498 4.750288 4.262685 6.028630 5.654061 6.394744 5.727865 6.087942 7.767194 2.840944 0.000000 3.239054 5.885780 5.526460 6.786834 2.115043 7.491966 2.199167 1.109305 3.106568 2.898232 3.339069 3.757774 5.179125 4.390461 5.514674 4.836103 6.747655 6.205772 7.028768 6.624533 6.901882 8.461598 2.417029 1.787648 0.000000 2.442358 7.039909 2.165044 7.823402 3.061485 9.142762 2.176399 3.181385 1.111206 2.201491 3.397431 4.882841 5.699668 2.881798 2.844290 4.127791 4.086950 5.057152 5.035680 7.927434 3.227190 10.290886 2.943193 3.812913 4.014924 0.000000 3.239198 8.035720 3.669881 8.662628 3.354476 9.985658 2.202889 3.277692 1.098912 2.204328 4.321264 5.686789 6.806868 3.587972 3.891771 4.425052 4.922333 5.345930 5.552963 8.812011 4.705031 11.020677 2.400299 4.220987 3.650726 1.771905 0.000000 4.264611 6.851180 5.199119 6.991072 2.109620 8.498484 3.020379 2.861304 2.199419 1.110987 3.349597 4.438292 5.755270 5.214382 5.718861 6.114351 6.962790 7.286826 7.649936 7.318072 6.214910 9.321928 3.532098 3.912838 2.966135 3.063000 2.396261 0.000000 4.097942 6.231695 4.286638 6.336726 2.174014 8.049716 3.357950 3.326697 2.210801 1.104403 2.577682 3.953263 4.925520 5.029664 5.178408 6.217051 6.464893 7.318300 7.418969 6.744179 5.059700 8.964162 4.225959 4.122019 3.936501 2.403165 2.801931 1.779175 0.000000 2.781656 4.049889 3.640300 5.141573 2.183517 6.219901 3.076607 2.636240 3.187303 2.914350 1.113642 2.195384 2.724758 3.974839 4.349136 5.147057 5.716253 6.343384 6.574286 5.048373 4.639711 7.462275 4.156960 2.494708 3.682303 3.026599 4.284003 3.938099 3.018884 0.000000 4.242364 4.157054 4.696997 4.374275 2.136922 6.040382 4.031429 3.405224 3.582146 2.585217 1.111722 2.173930 2.799706 5.417987 5.649788 6.639712 7.016453 7.833550 7.988885 4.704118 5.451965 7.048816 5.094602 3.644456 4.208441 3.546733 4.539915 3.415535 2.196487 1.786692 0.000000 5.310451 2.725020 6.671252 2.823736 2.722544 4.115407 4.977144 3.649003 5.121050 3.977097 2.179219 1.111315 2.174495 6.679075 7.323371 7.614139 8.711462 8.958626 9.434948 2.955959 7.642693 4.995420 5.855016 3.549434 3.999259 5.468050 6.047438 4.388562 4.084525 3.110110 2.488677 0.000000 4.247872 2.603352 6.054014 3.915640 2.677942 4.368329 4.198014 2.842989 4.833077 4.154634 2.191782 1.107874 2.168905 5.600587 6.435051 6.361540 7.769202 7.711213 8.319454 3.487196 7.188367 5.535104 4.997362 2.258492 3.288959 5.169430 5.826018 4.727235 4.570552 2.614808 3.100604 1.761449 0.000000 4.842025 1.993264 5.688947 3.711372 4.184161 4.202754 5.392527 4.568628 5.750354 5.281184 2.830666 2.209639 1.105295 5.947862 6.325195 6.924835 7.553741 8.064674 8.333493 3.223327 6.437101 5.594940 6.375045 3.921014 5.401483 5.572461 6.847871 6.173521 5.262926 2.579363 3.238249 3.120404 2.563284 0.000000 5.856489 2.104011 6.417143 2.431314 4.230873 3.867131 6.064321 5.137735 6.039200 5.169061 2.849065 2.203279 1.104559 7.040220 7.302059 8.155435 8.598255 9.334761 9.523621 2.556200 7.019404 4.979079 7.110971 4.813773 5.877637 5.906592 7.079981 5.932845 4.872931 3.135220 2.680604 2.533156 3.107821 1.820346 0.000000 2.640928 8.223314 4.501854 9.876565 5.404987 10.177120 3.165428 4.063568 4.434060 5.606998 5.918135 6.625346 7.436582 2.150544 3.426646 1.088805 3.908437 2.171627 3.414590 9.422113 5.801560 11.460714 2.663913 3.914750 4.366103 4.626933 4.699251 6.112222 6.454040 5.314074 6.799575 7.426726 6.073743 6.962508 8.226854 0.000000 4.587647 9.957637 2.771343 11.317168 7.285569 12.198819 5.478639 6.814711 5.397600 6.759434 7.206869 8.442184 8.733944 3.435049 2.168266 3.904967 1.085381 3.409646 2.155564 11.146938 2.583787 13.565394 5.645945 6.909719 7.646635 4.580037 5.514769 7.565581 6.892747 6.285968 7.466049 9.345853 8.514939 8.065957 9.019828 4.993661 0.000000 4.561110 10.366370 5.259559 12.090800 7.624858 12.396751 5.248480 6.415750 6.143020 7.552076 8.025989 8.871736 9.513235 3.400177 3.889112 2.157426 3.417922 1.087836 2.157668 11.632576 6.149466 13.741343 4.715052 6.315475 6.777143 6.050661 6.168290 8.079879 8.258398 7.264617 8.778389 9.740340 8.411094 8.889265 10.224250 2.496883 4.304551 0.000000 5.262362 11.081049 4.613052 12.686742 8.355095 13.257282 6.114465 7.476391 6.505737 7.996562 8.519595 9.593812 10.030445 3.881268 3.398688 3.410767 2.154228 2.155711 1.089696 12.351561 4.925524 14.647648 5.873289 7.473113 8.086766 6.021779 6.488502 8.660579 8.420471 7.625915 9.028601 10.515724 9.391739 9.325225 10.534668 4.315794 2.468246 2.486099 0.000000 4.545853 8.507620 2.098863 9.697733 6.569774 10.729471 5.530216 6.517675 5.199441 6.156886 6.048267 7.241316 7.220389 4.003809 2.711412 5.041072 2.862477 5.114829 4.195425 9.618120 1.093788 12.073241 6.134274 6.528472 7.541691 4.143458 5.659542 7.144827 5.973473 5.086711 6.074828 8.149362 7.560381 6.539632 7.295563 6.020281 2.427908 6.138686 4.738347 0.000000 4.691593 9.317965 2.097369 10.260324 6.442553 11.533885 5.260125 6.463053 4.567462 5.643182 6.259993 7.663349 7.935762 4.080849 2.745563 5.113968 2.853362 5.160411 4.205445 10.328294 1.093327 12.799597 5.732106 6.769907 7.373844 3.533468 4.706548 6.464566 5.436205 5.494932 6.183905 8.427886 8.026129 7.453890 7.961163 6.111558 2.354558 6.185695 4.726414 1.813192 0.000000 4.443066 7.873835 1.986080 8.691338 5.577722 10.048946 5.052449 5.896364 4.302765 4.967732 5.054752 6.388665 6.466457 4.332541 3.252271 5.619745 3.921622 6.023124 5.311301 8.814184 1.097912 11.286586 5.824042 6.112274 6.917312 3.196405 4.787320 5.932091 4.545061 4.300956 4.819240 7.142563 6.913203 6.020328 6.357703 6.482692 3.680060 7.105227 6.011704 1.804515 1.807104 0.000000 8.296394 2.373351 9.766162 3.218067 6.888345 1.014898 8.520032 7.191239 9.115683 8.293419 6.019112 4.526698 3.834276 9.522547 10.225688 10.189712 11.455393 11.428807 12.001740 2.091289 10.633159 2.147694 9.291343 6.459326 7.477930 9.287250 10.139544 8.807318 8.423588 6.332551 6.429644 4.510789 4.363818 4.221636 4.317511 9.858903 12.097604 12.042472 13.002559 10.735394 11.626973 10.213501 0.000000 9.892084 3.934232 11.071114 2.496136 7.629377 2.135971 9.800112 8.414454 9.999468 8.809276 6.838316 5.481596 4.952362 11.216394 11.792596 12.082049 13.122755 13.387294 13.858071 2.581843 11.808725 1.108696 10.646541 8.024614 8.616613 10.218400 10.936521 9.121708 8.692072 7.492248 6.824067 4.906946 5.777086 5.785977 4.826149 11.823018 13.675274 14.110633 14.903409 12.090338 12.725659 11.160795 3.037493 0.000000 9.870015 4.156859 11.427511 3.513566 7.758962 2.145973 9.751002 8.274492 10.192384 9.088469 7.169867 5.680191 5.394851 11.200655 11.964278 11.889554 13.279859 13.217685 13.851837 3.100446 12.331159 1.102876 10.469816 7.786600 8.311900 10.538886 11.111078 9.334943 9.186751 7.807038 7.413689 5.145807 5.632264 6.146197 5.622645 11.480247 13.946107 13.829962 14.899693 12.599693 13.248284 11.813144 2.556430 1.787925 0.000000 10.530702 4.327992 11.816557 3.754383 8.671108 2.117722 10.616493 9.234492 11.011339 9.969498 7.810733 6.354790 5.636220 11.802529 12.426662 12.559039 13.696139 13.821510 14.340470 3.282778 12.572019 1.103523 11.426381 8.657130 9.451487 11.193106 12.000299 10.366249 9.940351 8.294851 7.956548 6.006832 6.438063 6.227480 5.703136 12.251108 14.274552 14.475825 15.353937 12.721384 13.551956 12.006165 2.516811 1.787955 1.797874 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5653674 0.0920893 0.0909732</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="268">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="268">1.13228 0.85941 0.93780 0.91368 1.04685 1.20668 1.20144 0.26209 0.37546 0.35782 1.13231 0.85940 0.94483 0.87652 0.97615 1.18425 1.28769 0.15375 0.38757 0.48275 1.13228 0.85937 0.94230 0.89930 1.20421 1.17403 1.07243 0.39053 0.35432 0.23948 1.13243 0.85928 0.96953 0.82911 1.28300 1.05831 1.08043 0.43273 0.21624 0.39682 1.15956 0.83066 0.84586 0.76436 1.09605 0.90341 0.96620 0.29949 0.06561 0.13900 1.15911 0.83128 0.82054 0.69772 0.94353 0.97232 1.20352 0.10564 0.16318 0.48981 1.17451 0.81389 0.75161 0.56417 0.91125 0.81416 0.80949 0.07792 0.04069 0.09042 1.17435 0.81408 0.73365 0.66569 0.84224 0.87172 0.91806 0.09437 0.15603 0.22040 1.17425 0.81415 0.72530 0.62945 0.88998 0.85677 0.94012 0.13168 0.09529 0.24029 1.17437 0.81415 0.73415 0.62436 0.81564 0.85899 0.94781 0.09476 0.12840 0.24226 1.17435 0.81416 0.73084 0.64168 0.89167 0.92677 0.80420 0.11237 0.16856 0.08360 1.17428 0.81417 0.72850 0.60384 0.88751 0.91775 0.86756 0.13067 0.15047 0.10273 1.17442 0.81414 0.74828 0.61881 0.75079 0.90100 0.93579 0.07341 0.17858 0.12721 1.17434 0.81389 0.76783 0.30087 0.77480 0.88576 0.90942 -0.01887 0.09452 0.05128 1.17439 0.81390 0.77443 0.30378 0.91108 0.80033 0.85086 0.01582 0.10221 0.04871 1.17435 0.81406 0.75303 0.51997 0.91785 0.83484 0.88388 0.08217 0.16565 0.20855 1.17428 0.81411 0.74738 0.50843 0.89417 0.86279 0.90034 0.08515 0.17839 0.18001 1.17436 0.81416 0.75255 0.50858 0.90061 0.85094 0.87943 0.02595 0.20213 0.11867 1.17437 0.81412 0.75296 0.52955 0.92367 0.83231 0.86734 0.14759 0.13971 0.05940 1.17446 0.81437 0.80054 0.11208 0.83313 0.87227 0.79425 0.07144 0.08294 0.14812 1.17432 0.81426 0.75122 0.68213 0.94082 0.93806 0.77264 0.18643 0.18473 0.09573 1.17425 0.81445 0.73100 0.69661 0.78394 0.95612 0.94479 0.09304 0.21991 0.20185 0.52112 0.24148 0.50885 0.25075 0.51549 0.26048 0.50250 0.20757 0.51631 0.26013 0.51653 0.26484 0.51643 0.26978 0.51266 0.27294 0.51548 0.28250 0.50800 0.24657 0.51260 0.27429 0.51567 0.26411 0.51106 0.26062 0.51588 0.23502 0.51932 0.23494 0.51916 0.25104 0.51881 0.25413 0.51614 0.25446 0.51731 0.26032 0.51431 0.24221 0.49378 0.18603 0.50289 0.22959 0.51356 0.26128 0.51290 0.26045</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9823 -1.0724 0.3526</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1888</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4511 -129.6005 -123.4560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.5417 9.7580 5.2538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3848 -8.7647 -2.6201 18.5417 9.7580 5.2538</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.5730 5.3401 23.2802 11.7318 -111.6065 18.4436 51.0828 1.0502 1.5916 23.5450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10857.9865 -1352.7051 -1377.8614 773.8331 898.0297 274.5149 46.9031 644.2971 52.6890 -2292.5322 -2394.5093 -448.5068 31.8380 163.2134 76.6175</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="1.649798"
                                 y3="-0.340998"
                                 z3="-1.007074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.703152"
                                 y3="-0.478176"
                                 z3="1.47562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.894333"
                                 y3="-1.150582"
                                 z3="1.491778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.119624"
                                 y3="1.412737"
                                 z3="1.328623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.759366"
                                 y3="1.267699"
                                 z3="-2.171663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.938887"
                                 y3="-0.75473"
                                 z3="1.742849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.419102"
                                 y3="0.183153"
                                 z3="-2.378908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.104484"
                                 y3="0.012542"
                                 z3="-2.631979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6502"
                                 y3="1.7219"
                                 z3="-2.463872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.202695"
                                 y3="2.321672"
                                 z3="-2.608791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.070963"
                                 y3="1.298058"
                                 z3="-0.708086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.308333"
                                 y3="0.437849"
                                 z3="-0.375738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.536683"
                                 y3="0.381708"
                                 z3="1.140912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.963692"
                                 y3="-0.451434"
                                 z3="-0.538792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.098365"
                                 y3="-0.907498"
                                 z3="0.813067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.123266"
                                 y3="-0.164296"
                                 z3="-1.29255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.385145"
                                 y3="-1.077739"
                                 z3="1.368504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.409944"
                                 y3="-0.337989"
                                 z3="-0.725605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.541207"
                                 y3="-0.795261"
                                 z3="0.599014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.953403"
                                 y3="0.176062"
                                 z3="1.497172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.993667"
                                 y3="-1.631646"
                                 z3="2.871076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.350958"
                                 y3="-0.383479"
                                 z3="1.846113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.037667"
                                 y3="-0.40008"
                                 z3="-3.089006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.50148"
                                 y3="-0.878333"
                                 z3="-2.122166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.273661"
                                 y3="-0.099971"
                                 z3="-3.72124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.151398"
                                 y3="2.07438"
                                 z3="-1.546044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.290614"
                                 y3="1.993406"
                                 z3="-3.322194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.006003"
                                 y3="2.559361"
                                 z3="-3.672542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.060182"
                                 y3="3.244986"
                                 z3="-2.023165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.208552"
                                 y3="0.965653"
                                 z3="-0.086238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.292056"
                                 y3="2.350476"
                                 z3="-0.446985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.19525"
                                 y3="0.86335"
                                 z3="-0.878116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.170827"
                                 y3="-0.592984"
                                 z3="-0.752469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.689942"
                                 y3="-0.101469"
                                 z3="1.657429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.711062"
                                 y3="1.391284"
                                 z3="1.556136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.032072"
                                 y3="0.202187"
                                 z3="-2.31918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.497673"
                                 y3="-1.428241"
                                 z3="2.39879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.298064"
                                 y3="-0.111293"
                                 z3="-1.324793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.532702"
                                 y3="-0.931225"
                                 z3="1.043491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.525071"
                                 y3="-2.602194"
                                 z3="2.923681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.504739"
                                 y3="-0.894621"
                                 z3="3.521554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.953072"
                                 y3="-1.761085"
                                 z3="3.203456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.645625"
                                 y3="-1.72515"
                                 z3="1.854618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.426543"
                                 y3="0.701791"
                                 z3="1.672526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.961752"
                                 y3="-0.90624"
                                 z3="1.086537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.757369"
                                 y3="-0.609737"
                                 z3="2.849851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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13.917623 6.129028 7.713877 8.349864 5.910599 6.753368 8.776273 8.290876 7.093584 8.614982 10.077009 8.893329 8.287176 9.544843 4.341121 2.495036 2.517164 0.000000 4.618435 6.737885 2.134327 8.780959 7.192087 8.743344 6.090876 6.679577 6.963399 7.761838 6.429087 6.594681 6.140301 4.099619 2.766830 5.125835 2.863986 5.173625 4.214992 8.104394 1.107755 10.179381 6.421781 6.131254 7.632103 6.479847 7.757929 8.746286 8.045898 5.409421 7.103575 7.693225 6.293049 5.061951 6.725707 6.133775 2.354747 6.203999 4.731634 0.000000 4.641756 6.549594 2.134971 8.262189 6.909611 8.630075 6.095544 6.745143 6.588001 7.295552 5.956790 6.334826 5.719477 4.110166 2.772807 5.131141 2.864451 5.175752 4.215596 7.801818 1.107936 10.010152 6.645467 6.394466 7.798015 5.883908 7.431248 8.362338 7.338673 4.882493 6.379311 7.411979 6.341860 4.658262 6.024352 6.135953 2.348858 6.204031 4.729336 1.809328 0.000000 4.497848 5.129493 2.046589 7.103928 6.402958 7.116546 5.929589 6.190030 6.688481 7.142421 5.362391 5.318148 4.585198 4.445469 3.323379 5.728345 3.951346 6.109535 5.363480 6.445959 1.100031 8.526259 6.528687 5.590816 7.226035 6.221296 7.646524 8.175729 7.292158 4.427929 5.938960 6.384000 5.174220 3.482822 5.106562 6.620739 3.649995 7.196929 6.040396 1.804693 1.805441 0.000000 7.957912 2.339185 7.570519 3.224854 7.003115 1.019907 8.454273 7.338485 9.152080 8.396525 6.052667 4.559668 3.822793 9.026135 8.843684 10.381338 10.063389 11.437105 11.295417 2.054640 7.707186 2.169865 9.231913 6.556992 7.911346 9.316356 10.178946 8.991520 8.502687 6.369388 6.392313 4.491381 4.489201 4.280497 4.291027 10.714152 10.162223 12.464546 12.231103 8.286880 8.360436 6.735240 0.000000 9.520905 3.910849 9.504877 2.438358 7.716819 2.083151 9.743128 8.521524 10.026848 8.897132 6.812947 5.519160 4.929077 10.685356 10.681862 11.955747 11.948855 13.099907 13.097944 2.534475 9.778640 1.101661 10.651647 8.053135 8.994402 10.197066 11.001756 9.341470 8.727945 7.433859 6.696449 4.943250 5.931239 5.792586 4.767044 12.144266 12.134720 14.071598 14.068509 10.560129 10.227307 8.867213 3.015770 0.000000 9.853152 4.297708 9.867438 3.676133 8.198551 2.132060 10.059648 8.741177 10.578381 9.525390 7.454031 5.992159 5.576122 11.055038 11.063497 12.339295 12.351307 13.505888 13.512213 3.223378 10.140076 1.106031 10.848030 8.121097 9.103380 10.866940 11.530649 9.906783 9.552714 8.061730 7.579099 5.450766 6.083986 6.348951 5.750555 12.517162 12.539209 14.484088 14.494539 10.780761 10.746017 9.202510 2.573908 1.793209 0.000000 10.170688 4.282814 9.761774 3.655439 8.815465 2.133859 10.591328 9.434211 11.053259 10.087247 7.810674 6.418244 5.582025 11.244960 11.049168 12.589973 12.241490 13.646826 13.488989 3.210833 9.804461 1.106279 11.456733 8.800059 9.972211 11.167455 12.076111 10.623311 9.985954 8.251491 7.837874 6.072945 6.647289 6.204344 5.580591 12.898412 12.290625 14.670764 14.407374 10.473963 10.288013 8.793317 2.587296 1.793222 1.799712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4514506 0.1136350 0.0947172</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= 250 251 251 252 252 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13354 LenP2D= 40914.</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= 268 RedAO= T EigKep= 6.45D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46.</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">-1032.72707932507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.74673729022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019657965150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.01500322242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268265932194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.88426931617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.130733906245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.10651482158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222245505408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12517394445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018659122874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12610760670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000933662251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12623102209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123415384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12624085076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009828675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609334773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000147503030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609817405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004826314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609728898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000885071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609864460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001355626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609871216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609871405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609871419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609871425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.12609871423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1033.12609871</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">1.028957865568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.991733481146e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.140295315220e+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=      237330 IEndB=      237330 NGot=   402653184 MDV=   402504587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504587 LenY=   402432322</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">1.17331111e+00 -4.21911944e-01 1.38711163e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004657068 -0.009213895 0.006942742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001765513 -0.016404317 0.001221638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006928938 0.003965841 0.004717245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011573098 0.063039844 0.005090869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007714053 0.001322896 0.017911618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014627092 0.017727409 -0.006269733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010505124 -0.002006737 0.001423219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009909334 0.007589002 -0.015855560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008814384 0.007920369 0.004851948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008915896 0.007142856 -0.012529126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961965 0.001831963 -0.005095393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358498 0.005197579 0.000269976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001848032 -0.008130190 0.000552650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006239786 -0.003852178 0.006371905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006379072 -0.004336169 -0.011135069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092603 -0.002093115 -0.003641320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004377003 0.001278283 0.004422685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003920979 -0.006934717 -0.009027929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010763966 -0.002562368 0.003247853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467788 -0.062383368 -0.001901760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012600217 0.005270345 -0.001441890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494459 -0.001044753 0.005848811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000408163 -0.000056609 -0.003026216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052268 0.005249614 -0.000169831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458807 -0.000761697 -0.000386305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511616 -0.002603806 -0.005813377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001662856 0.002171121 -0.003701279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972888 0.000277906 0.000910295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003099420 -0.002002491 -0.000213421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731735 -0.001505781 0.000055700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511187 -0.001916750 -0.003528918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003680187 0.000066746 0.003631903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667280 -0.001426329 0.003366955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005474984 0.006016807 -0.000595819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001968573 0.001558499 -0.000662992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003460633 -0.001741576 -0.002451309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003008891 0.002394274 0.004829230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676393 -0.003393572 -0.002709705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003770827 -0.001412406 0.000684126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003732357 -0.003850669 0.006773297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008039386 0.004590679 0.002189977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792193 0.003103359 0.006923542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006134273 -0.002470598 0.001413285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005017960 -0.004697402 -0.000184798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001086530 -0.000566372 -0.002873770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001913292 -0.000347532 -0.000435949</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063039844</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009394918</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">-1033.14706219167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707509221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012900535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707503615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707513829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707514293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707514405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707514415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14707514415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1033.14707514</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.028163587742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.001005088439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.145297853760e+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=      237330 IEndB=      237330 NGot=   402653184 MDV=   402504587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504587 LenY=   402432322</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="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.790088 -18.784253 -18.783397 -18.732275 -14.023116 -13.982530 -10.031877 -9.961266 -9.960236 -9.957300 -9.949614 -9.938364 -9.926457 -9.915827 -9.915764 -9.906515 -9.904524 -9.903160 -9.900631 -9.900300 -9.897986 -9.881413 -0.990507 -0.972439 -0.954600 -0.910571 -0.843015 -0.841542 -0.769812 -0.717171 -0.692878 -0.678773 -0.671550 -0.651415 -0.647133 -0.627885 -0.602854 -0.563927 -0.545683 -0.536084 -0.524356 -0.518860 -0.501540 -0.485673 -0.478204 -0.460162 -0.442126 -0.431366 -0.428755 -0.416877 -0.411697 -0.411447 -0.405232 -0.400285 -0.394045 -0.384502 -0.378260 -0.374999 -0.372050 -0.365093 -0.354381 -0.349237 -0.342794 -0.337362 -0.330900 -0.328077 -0.323369 -0.317381 -0.307026 -0.305765 -0.297988 -0.293163 -0.281918 -0.274749 -0.274150 -0.268857 -0.265993 -0.232541 -0.217117 -0.210169 -0.209157 -0.176130 -0.158940 -0.028170 -0.021655 0.008025 0.032600 0.052677 0.060927 0.076030 0.078862 0.088142 0.091415 0.098269 0.103849 0.107876 0.109640 0.113671 0.117369 0.119026 0.122860 0.127200 0.132015 0.137145 0.147970 0.149447 0.156274 0.159277 0.164420 0.168880 0.170186 0.174980 0.178409 0.182568 0.185831 0.189033 0.192255 0.196199 0.207876 0.213452 0.216069 0.224603 0.231076 0.234910 0.235601 0.240394 0.242855 0.247499 0.253101 0.259100 0.264621 0.270515 0.275578 0.279297 0.282257 0.288232 0.295863 0.297033 0.304493 0.315712 0.321680 0.323671 0.327769 0.342341 0.350771 0.356848 0.360171 0.365818 0.366825 0.373758 0.380101 0.387504 0.391691 0.393494 0.399849 0.402421 0.406372 0.413083 0.415990 0.422886 0.425822 0.435080 0.442991 0.451749 0.458120 0.462085 0.467405 0.480598 0.486204 0.491331 0.504109 0.515350 0.520536 0.544757 0.559769 0.575806 0.585409 0.589843 0.603899 0.614131 0.620784 0.627031 0.647780 0.654187 0.659963 0.701778 0.726368 0.756515 0.758088 0.769524 0.785802 0.802656 0.805526 0.820858 0.827862 0.851155 0.861784 0.873228 0.874953 0.897858 0.904695 0.916301 0.928345 0.945971 0.948795 0.963521 0.968495 0.978040 0.987733 0.998164 1.007095 1.015681 1.020938 1.043401 1.053600 1.062482 1.063377 1.076068 1.084883 1.093162 1.097829 1.104369 1.116745 1.133846 1.149957 1.170045 1.175714 1.189282 1.218192 1.232177 1.239703 1.252089 1.260314 1.267334 1.309581 1.327767 1.395253 1.415050 1.464609 1.484689 1.502769 1.625832 1.669838 1.748705 1.790554 1.866481 22.274633 22.365762 22.470471 22.511716 22.523493 22.541177 22.547625 22.584836 22.587917 22.606859 22.648469 22.662075 22.671725 22.685293 22.688535 22.780638 31.472466 31.561749 41.529284 41.546871 41.561094 41.593110</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.028163587742D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14244.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T19:31:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.293504 -0.285204 -0.268255 -0.257880 -0.070193 -0.386638 -0.048112 -0.490584 -0.497270 -0.434883 -0.348198 -0.377479 -0.322428 0.246154 0.204483 -0.354347 -0.345059 -0.227368 -0.241014 0.296388 -0.540354 -0.615960 0.237400 0.240400 0.224029 0.289923 0.223555 0.218636 0.213791 0.214398 0.202022 0.245439 0.213107 0.220213 0.228319 0.249105 0.245745 0.229800 0.227067 0.229406 0.222363 0.243476 0.320186 0.267513 0.225163 0.226651</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">
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211398</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N2O4)]</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="1.6498"
                        y3="-0.3410"
                        z3="-1.00707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.70315"
                        y3="-0.47818"
                        z3="1.47562"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.89433"
                        y3="-1.15058"
                        z3="1.49178"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.11962"
                        y3="1.41274"
                        z3="1.32862"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.75937"
                        y3="1.2677"
                        z3="-2.17166"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.93889"
                        y3="-0.75473"
                        z3="1.74285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4191"
                        y3="0.18315"
                        z3="-2.37891"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.10448"
                        y3="0.01254"
                        z3="-2.63198"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6502"
                        y3="1.7219"
                        z3="-2.46387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2027"
                        y3="2.32167"
                        z3="-2.60879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.07096"
                        y3="1.29806"
                        z3="-0.70809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30833"
                        y3="0.43785"
                        z3="-0.37574"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.53668"
                        y3="0.38171"
                        z3="1.14091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.96369"
                        y3="-0.45143"
                        z3="-0.53879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09837"
                        y3="-0.9075"
                        z3="0.81307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.12327"
                        y3="-0.1643"
                        z3="-1.29255"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.38515"
                        y3="-1.07774"
                        z3="1.3685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.40994"
                        y3="-0.33799"
                        z3="-0.72561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.54121"
                        y3="-0.79526"
                        z3="0.59901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9534"
                        y3="0.17606"
                        z3="1.49717"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.99367"
                        y3="-1.63165"
                        z3="2.87108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.35096"
                        y3="-0.38348"
                        z3="1.84611"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.03767"
                        y3="-0.40008"
                        z3="-3.08901"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.50148"
                        y3="-0.87833"
                        z3="-2.12217"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.27366"
                        y3="-0.09997"
                        z3="-3.72124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1514"
                        y3="2.07438"
                        z3="-1.54604"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29061"
                        y3="1.99341"
                        z3="-3.32219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0060"
                        y3="2.55936"
                        z3="-3.67254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.06018"
                        y3="3.24499"
                        z3="-2.02317"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.20855"
                        y3="0.96565"
                        z3="-0.08624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29206"
                        y3="2.35048"
                        z3="-0.44699"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.19525"
                        y3="0.86335"
                        z3="-0.87812"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.17083"
                        y3="-0.59298"
                        z3="-0.75247"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.68994"
                        y3="-0.10147"
                        z3="1.65743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.71106"
                        y3="1.39128"
                        z3="1.55614"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.03207"
                        y3="0.20219"
                        z3="-2.31918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49767"
                        y3="-1.42824"
                        z3="2.39879"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.29806"
                        y3="-0.11129"
                        z3="-1.32479"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.5327"
                        y3="-0.93123"
                        z3="1.04349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.52507"
                        y3="-2.60219"
                        z3="2.92368"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.50474"
                        y3="-0.89462"
                        z3="3.52155"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.95307"
                        y3="-1.76109"
                        z3="3.20346"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.64562"
                        y3="-1.72515"
                        z3="1.85462"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.42654"
                        y3="0.70179"
                        z3="1.67253"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.96175"
                        y3="-0.90624"
                        z3="1.08654"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.75737"
                        y3="-0.60974"
                        z3="2.84985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</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/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/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-13622.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=000211398-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211398</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000209 0.000051 0.090680 0.025495</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.666682e-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">1794.3965916071</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="1.649798"
                                 y3="-0.340998"
                                 z3="-1.007074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.703152"
                                 y3="-0.478176"
                                 z3="1.47562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.894333"
                                 y3="-1.150582"
                                 z3="1.491778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.119624"
                                 y3="1.412737"
                                 z3="1.328623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.759366"
                                 y3="1.267699"
                                 z3="-2.171663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.938887"
                                 y3="-0.75473"
                                 z3="1.742849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.419102"
                                 y3="0.183153"
                                 z3="-2.378908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.104484"
                                 y3="0.012542"
                                 z3="-2.631979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6502"
                                 y3="1.7219"
                                 z3="-2.463872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.202695"
                                 y3="2.321672"
                                 z3="-2.608791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.070963"
                                 y3="1.298058"
                                 z3="-0.708086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.308333"
                                 y3="0.437849"
                                 z3="-0.375738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.536683"
                                 y3="0.381708"
                                 z3="1.140912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.963692"
                                 y3="-0.451434"
                                 z3="-0.538792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.098365"
                                 y3="-0.907498"
                                 z3="0.813067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.123266"
                                 y3="-0.164296"
                                 z3="-1.29255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.385145"
                                 y3="-1.077739"
                                 z3="1.368504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.409944"
                                 y3="-0.337989"
                                 z3="-0.725605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.541207"
                                 y3="-0.795261"
                                 z3="0.599014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.953403"
                                 y3="0.176062"
                                 z3="1.497172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.993667"
                                 y3="-1.631646"
                                 z3="2.871076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.350958"
                                 y3="-0.383479"
                                 z3="1.846113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.037667"
                                 y3="-0.40008"
                                 z3="-3.089006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.50148"
                                 y3="-0.878333"
                                 z3="-2.122166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.273661"
                                 y3="-0.099971"
                                 z3="-3.72124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.151398"
                                 y3="2.07438"
                                 z3="-1.546044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.290614"
                                 y3="1.993406"
                                 z3="-3.322194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.006003"
                                 y3="2.559361"
                                 z3="-3.672542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.060182"
                                 y3="3.244986"
                                 z3="-2.023165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.208552"
                                 y3="0.965653"
                                 z3="-0.086238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.292056"
                                 y3="2.350476"
                                 z3="-0.446985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.19525"
                                 y3="0.86335"
                                 z3="-0.878116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.170827"
                                 y3="-0.592984"
                                 z3="-0.752469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.689942"
                                 y3="-0.101469"
                                 z3="1.657429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.711062"
                                 y3="1.391284"
                                 z3="1.556136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.032072"
                                 y3="0.202187"
                                 z3="-2.31918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.497673"
                                 y3="-1.428241"
                                 z3="2.39879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.298064"
                                 y3="-0.111293"
                                 z3="-1.324793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.532702"
                                 y3="-0.931225"
                                 z3="1.043491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.525071"
                                 y3="-2.602194"
                                 z3="2.923681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.504739"
                                 y3="-0.894621"
                                 z3="3.521554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.953072"
                                 y3="-1.761085"
                                 z3="3.203456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.645625"
                                 y3="-1.72515"
                                 z3="1.854618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.426543"
                                 y3="0.701791"
                                 z3="1.672526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.961752"
                                 y3="-0.90624"
                                 z3="1.086537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.757369"
                                 y3="-0.609737"
                                 z3="2.849851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 5.902259 0.000000 2.638084 5.637750 0.000000 7.372662 2.367183 7.469459 0.000000 3.122218 5.001663 5.129425 5.593290 0.000000 8.082165 2.268569 7.847233 2.353867 6.800078 0.000000 1.486568 6.444550 4.121517 7.616600 2.442317 8.485783 0.000000 2.417191 5.483027 4.727949 6.542060 1.488684 7.332672 1.553856 0.000000 2.525432 7.001308 4.894683 7.765894 2.469351 9.023549 1.558322 2.455419 0.000000 3.427742 6.306917 5.633192 6.682550 1.492482 8.131424 2.470983 2.329588 1.573531 0.000000 3.190367 3.853829 4.430375 4.533541 1.496687 5.823891 3.199232 2.507588 3.266061 2.506525 0.000000 4.083135 2.492418 4.865504 3.429083 2.512627 4.369391 4.239261 3.182524 4.656079 3.852347 1.543211 0.000000 4.760543 1.487306 4.701587 2.787443 3.862252 3.637143 5.298754 4.504063 5.685118 5.032686 2.531171 1.534771 0.000000 1.399215 6.964580 2.399073 8.503080 4.413938 9.195313 2.484851 3.743048 3.186624 4.426976 4.400889 5.348987 5.811167 0.000000 2.394198 6.847184 1.403364 8.554802 5.340616 9.086240 3.768043 4.793022 4.444012 5.524632 4.955974 5.696982 5.789931 1.433058 0.000000 2.496150 8.307473 3.700457 9.735944 5.163675 10.526594 2.934859 4.438379 3.323520 4.825288 5.427715 6.524461 7.111595 1.412519 2.456907 0.000000 3.697064 8.111196 2.494924 9.825716 6.670821 10.335865 4.942707 6.111411 5.477683 6.698340 6.302837 7.081104 7.077675 2.459790 1.411841 2.825627 0.000000 3.770667 9.376223 4.235164 10.869991 6.536796 11.621657 4.351071 5.845173 4.626056 6.142933 6.684244 7.765058 8.194555 2.455996 2.834652 1.416734 2.445963 0.000000 4.234258 9.291241 3.771335 10.911503 7.185379 11.537008 5.178519 6.554822 5.554935 6.964553 7.057711 8.005372 8.181150 2.838380 2.454769 2.446771 1.417176 1.407460 0.000000 7.081021 1.411247 6.975063 1.259128 5.678201 1.377646 7.458744 6.370922 7.854111 6.931661 4.603844 3.251572 2.451479 8.198737 8.153102 9.501806 9.423219 10.611501 10.577665 0.000000 4.101715 5.977586 1.464156 7.889635 6.435418 8.060229 5.584438 6.114671 6.310777 6.990368 5.548470 5.773371 5.250822 3.736449 2.445434 4.901437 2.878142 5.126462 4.294979 7.308707 0.000000 9.442250 3.667795 9.283825 2.910849 7.894175 1.463706 9.751196 8.527692 10.199482 9.177237 6.984972 5.571290 4.925451 10.586992 10.513331 11.897776 11.766317 13.017543 12.958886 2.486587 9.483169 0.000000 2.118578 7.334774 4.644069 8.603985 3.383253 9.332632 1.107711 2.228888 2.245823 3.317478 4.268025 5.191499 6.279178 2.713623 4.075381 2.762711 5.083234 4.118467 5.102201 8.380932 6.086154 10.606694 0.000000 2.481966 4.832690 4.344494 6.203564 2.162038 6.672257 2.209367 1.100533 3.392300 3.312506 2.657181 2.836735 4.046904 3.833632 4.644925 4.752514 6.008631 6.098138 6.627653 5.833607 5.632558 7.931423 2.758763 0.000000 3.335339 6.237932 5.742781 7.160500 2.123116 7.898086 2.178867 1.108048 2.932819 2.707178 3.416032 3.952407 5.384590 4.553236 5.708117 5.023509 6.968931 6.429140 7.277411 7.014842 7.137607 9.009103 2.414958 1.792983 0.000000 2.525102 7.065533 4.437885 7.846607 3.084588 9.180054 2.192410 3.243368 1.103562 2.233389 3.418839 4.892551 5.662418 2.837977 3.918386 2.994026 4.839429 4.136516 4.932233 7.958830 5.768055 10.384728 2.918325 4.011009 3.916656 0.000000 3.349607 8.065542 5.763335 8.768062 3.339573 10.046472 2.219535 3.183821 1.104791 2.230719 4.314773 5.679056 6.769024 3.765316 5.115475 3.483353 5.985118 4.680587 5.806797 8.888465 7.182324 11.194681 2.418085 4.181237 3.334212 1.783437 0.000000 4.268356 7.034773 6.633225 7.252479 2.122927 8.697780 3.052327 2.753410 2.205812 1.107587 3.396872 4.552569 5.863170 5.256729 6.457747 5.480376 7.603784 6.803062 7.754880 7.549951 8.020866 9.656124 3.636821 3.805121 2.674440 3.059399 2.379600 0.000000 4.051987 6.345559 5.919455 6.435993 2.145548 8.134459 3.368685 3.293397 2.245478 1.102623 2.607576 4.025406 4.995343 4.929225 5.875193 5.354032 6.992473 6.568206 7.296647 6.851796 7.174503 9.113839 4.281702 4.162574 3.766118 2.443593 2.868581 1.787026 0.000000 2.451273 4.090999 3.375013 5.130336 2.177987 6.256358 2.918544 2.720303 3.111272 2.893300 1.113975 2.184369 2.695753 3.503723 3.905527 4.636445 5.233907 5.803083 6.052282 5.064015 4.510148 7.521177 3.990907 2.762443 3.788540 2.988256 4.215865 3.930333 3.003209 0.000000 4.026442 4.184623 5.115592 4.322316 2.104918 6.002559 3.972404 3.413277 3.622128 2.628405 1.106634 2.167034 2.818964 5.096128 5.610519 6.030321 6.875992 7.226498 7.594950 4.681163 6.137003 7.031579 5.062893 3.722425 4.214566 3.625126 4.607586 3.483218 2.261203 1.794952 0.000000 4.994154 2.756398 5.964577 2.979050 2.787524 4.124947 4.899723 3.654141 5.170118 4.082642 2.174966 1.104562 2.177651 6.306851 6.753191 7.401925 8.141100 8.689985 9.014354 3.034050 6.870684 5.123077 5.819597 3.440569 4.188917 5.522623 6.111076 4.575291 4.192990 3.091586 2.453480 0.000000 3.837381 2.706581 4.676867 4.129075 2.732851 4.522284 4.016875 2.858145 4.784123 4.192226 2.188084 1.106097 2.160733 5.140912 5.505834 6.331751 6.907553 7.585106 7.832170 3.659924 5.617108 5.799162 4.817472 2.178122 3.557513 5.140644 5.761715 4.816917 4.617584 2.593017 3.086991 1.784976 0.000000 4.279114 2.056205 3.738329 3.763463 4.171635 4.299719 5.102860 4.574461 5.609487 5.258738 2.817352 2.192496 1.103277 5.157729 4.928541 6.519180 6.159810 7.492875 7.341056 3.279159 4.169335 5.671176 6.042589 4.037487 5.562008 5.454581 6.710438 6.193935 5.273373 2.524607 3.255596 3.102550 2.506082 0.000000 5.346770 2.117925 5.260693 2.419379 4.209617 3.880605 5.831158 5.122059 5.940570 5.167419 2.797377 2.191658 1.105469 6.323541 6.291740 7.565902 7.515812 8.610892 8.590518 2.551144 5.744706 4.976194 6.880171 4.854206 6.001288 5.808068 7.012661 6.007156 4.891564 3.023427 2.635549 2.537466 3.091736 1.811424 0.000000 2.773428 8.642748 4.574201 9.925998 4.910698 10.809061 2.613722 4.152698 2.829095 4.386367 5.462373 6.635755 7.426507 2.176795 3.451692 1.093890 3.919424 2.174811 3.433402 9.762376 5.869991 12.135322 2.221038 4.664701 4.538327 2.764015 2.692058 4.857684 5.012201 4.853020 6.038758 7.399188 6.446925 6.974745 7.867775 0.000000 4.570820 8.307129 2.770766 10.085079 7.469511 10.478820 5.907672 6.968812 6.455770 7.588449 6.935062 7.583008 7.371590 3.454944 2.178016 3.919659 1.094077 3.432598 2.174585 9.628579 2.556262 11.907436 6.101201 6.762616 7.873036 5.773654 7.021997 8.540324 7.815629 5.835636 7.476503 8.670096 7.422734 6.371540 7.786247 5.013414 0.000000 4.664771 10.392364 5.329732 11.820613 7.240589 12.631999 5.000213 6.535801 5.124523 6.687413 7.527892 8.675963 9.185614 3.442605 3.929690 2.175683 3.441965 1.095068 2.177539 11.603515 6.200373 14.015154 4.620263 6.888973 6.995045 4.692649 4.947628 7.227334 7.117830 6.710431 8.027501 9.553662 8.501864 8.526546 9.577152 2.494353 4.340603 0.000000 5.328784 10.254984 4.665142 11.889161 8.267209 12.492429 6.253284 7.645392 6.571111 7.999343 8.115014 9.058282 9.164444 3.933402 3.442140 3.442477 2.176948 2.177663 1.095038 11.548269 4.943025 13.917623 6.129028 7.713877 8.349864 5.910599 6.753368 8.776272 8.290876 7.093584 8.614982 10.077010 8.893329 8.287176 9.544843 4.341121 2.495036 2.517164 0.000000 4.618435 6.737885 2.134328 8.780959 7.192088 8.743344 6.090876 6.679578 6.963398 7.761838 6.429087 6.594681 6.140300 4.099619 2.766831 5.125834 2.863986 5.173626 4.214992 8.104394 1.107755 10.179381 6.421781 6.131254 7.632103 6.479847 7.757929 8.746286 8.045898 5.409421 7.103576 7.693226 6.293049 5.061952 6.725707 6.133775 2.354747 6.203998 4.731634 0.000000 4.641755 6.549594 2.134971 8.262188 6.909611 8.630074 6.095544 6.745143 6.588000 7.295552 5.956789 6.334826 5.719476 4.110166 2.772807 5.131140 2.864452 5.175753 4.215596 7.801818 1.107936 10.010151 6.645467 6.394466 7.798015 5.883907 7.431247 8.362338 7.338672 4.882492 6.379311 7.411979 6.341859 4.658262 6.024351 6.135952 2.348858 6.204031 4.729336 1.809329 0.000000 4.497848 5.129493 2.046589 7.103927 6.402959 7.116546 5.929590 6.190031 6.688481 7.142422 5.362391 5.318148 4.585198 4.445469 3.323380 5.728345 3.951346 6.109536 5.363480 6.445959 1.100031 8.526259 6.528687 5.590816 7.226035 6.221296 7.646524 8.175729 7.292158 4.427929 5.938961 6.384001 5.174220 3.482822 5.106562 6.620739 3.649996 7.196929 6.040396 1.804694 1.805441 0.000000 7.957911 2.339185 7.570518 3.224854 7.003114 1.019907 8.454273 7.338486 9.152080 8.396525 6.052666 4.559668 3.822793 9.026134 8.843684 10.381337 10.063389 11.437105 11.295417 2.054640 7.707186 2.169865 9.231912 6.556992 7.911346 9.316356 10.178945 8.991520 8.502687 6.369388 6.392313 4.491381 4.489201 4.280497 4.291027 10.714151 10.162223 12.464546 12.231103 8.286880 8.360436 6.735240 0.000000 9.520905 3.910848 9.504877 2.438358 7.716819 2.083151 9.743128 8.521524 10.026848 8.897132 6.812947 5.519160 4.929077 10.685356 10.681862 11.955746 11.948855 13.099907 13.097944 2.534475 9.778640 1.101661 10.651647 8.053135 8.994401 10.197066 11.001756 9.341470 8.727945 7.433860 6.696448 4.943250 5.931239 5.792585 4.767044 12.144265 12.134720 14.071598 14.068509 10.560129 10.227306 8.867212 3.015770 0.000000 9.853152 4.297708 9.867438 3.676133 8.198551 2.132061 10.059648 8.741177 10.578381 9.525390 7.454031 5.992159 5.576122 11.055038 11.063497 12.339295 12.351307 13.505888 13.512213 3.223377 10.140077 1.106031 10.848029 8.121097 9.103380 10.866940 11.530649 9.906783 9.552714 8.061730 7.579098 5.450766 6.083986 6.348951 5.750555 12.517162 12.539209 14.484088 14.494539 10.780761 10.746017 9.202510 2.573909 1.793208 0.000000 10.170687 4.282814 9.761774 3.655439 8.815465 2.133859 10.591327 9.434211 11.053259 10.087247 7.810674 6.418244 5.582025 11.244959 11.049168 12.589972 12.241489 13.646826 13.488988 3.210833 9.804461 1.106279 11.456732 8.800058 9.972211 11.167455 12.076111 10.623311 9.985954 8.251491 7.837873 6.072944 6.647288 6.204343 5.580591 12.898412 12.290625 14.670763 14.407374 10.473963 10.288013 8.793317 2.587295 1.793222 1.799712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N2O4</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="-1.945577"
                                 y3="0.455211"
                                 z3="0.577519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.747454"
                                 y3="-1.062694"
                                 z3="0.228205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.786242"
                                 y3="-2.1306"
                                 z3="0.079843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.211086"
                                 y3="0.164628"
                                 z3="-1.170014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.299552"
                                 y3="2.555361"
                                 z3="0.032535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.977999"
                                 y3="-1.136959"
                                 z3="0.635091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.934145"
                                 y3="1.925935"
                                 z3="0.793673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.49004"
                                 y3="2.260466"
                                 z3="1.25963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.097128"
                                 y3="2.714665"
                                 z3="-0.540384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.669063"
                                 y3="3.318864"
                                 z3="-0.807911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.865894"
                                 y3="1.344395"
                                 z3="-0.640437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.096583"
                                 y3="0.801209"
                                 z3="0.115773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.586022"
                                 y3="-0.508399"
                                 z3="-0.517392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.16002"
                                 y3="-0.174353"
                                 z3="0.283274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.077093"
                                 y3="-1.582325"
                                 z3="0.029521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.418159"
                                 y3="0.46597"
                                 z3="0.235485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.252568"
                                 y3="-2.312729"
                                 z3="-0.249876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.591679"
                                 y3="-0.276049"
                                 z3="-0.046286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.510273"
                                 y3="-1.660596"
                                 z3="-0.285754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.013837"
                                 y3="-0.601799"
                                 z3="-0.190685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.665019"
                                 y3="-3.569822"
                                 z3="-0.160359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.403312"
                                 y3="-0.862769"
                                 z3="0.446043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.697583"
                                 y3="2.17731"
                                 z3="1.555904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.055616"
                                 y3="1.439559"
                                 z3="1.85002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.521928"
                                 y3="3.170353"
                                 z3="1.891183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.409526"
                                 y3="2.026124"
                                 z3="-1.344231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.864241"
                                 y3="3.505424"
                                 z3="-0.457916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.65138"
                                 y3="4.37988"
                                 z3="-0.490605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.378037"
                                 y3="3.277958"
                                 z3="-1.870646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.110931"
                                 y3="0.533203"
                                 z3="-0.754183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.183483"
                                 y3="1.657006"
                                 z3="-1.653378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.901526"
                                 y3="1.557321"
                                 z3="0.095323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.841843"
                                 y3="0.609965"
                                 z3="1.175011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.820099"
                                 y3="-1.299452"
                                 z3="-0.447981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.882712"
                                 y3="-0.355955"
                                 z3="-1.571336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.49099"
                                 y3="1.543526"
                                 z3="0.409161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.199239"
                                 y3="-3.388484"
                                 z3="-0.442001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.558807"
                                 y3="0.23659"
                                 z3="-0.078534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.413337"
                                 y3="-2.239985"
                                 z3="-0.504598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.228003"
                                 y3="-4.154553"
                                 z3="0.593471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.014555"
                                 y3="-3.842096"
                                 z3="-1.175846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.590139"
                                 y3="-3.784689"
                                 z3="-0.067984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.65955"
                                 y3="-1.741832"
                                 z3="1.392011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.502791"
                                 y3="-0.177108"
                                 z3="-0.410479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.842624"
                                 y3="-0.379356"
                                 z3="1.33858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.968427"
                                 y3="-1.787863"
                                 z3="0.225365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4514506 0.1136350 0.0947172</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13354 LenP2D= 40914.</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= 268 RedAO= T EigKep= 6.45D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46.</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">-1032.75322775084</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.71600768797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037220062869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.00857163500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292563947033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84789578273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160675852273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.10451800283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256622220105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14599641610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041478413265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14681446543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000818049333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14705815369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243688260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14709151133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033357634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14709645413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004942803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14710711601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010661885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14711117086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004054849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14710987213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001298728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14711134600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001473863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14711140207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14711140291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14711140288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.14711140291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1033.14711140</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">1.028163279392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.001004528226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.145297545824e+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=      237778 IEndB=      237778 NGot=   402653184 MDV=   402504139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504139 LenY=   402431874</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652452 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= 690000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.67D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.82D+02 3.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.84D-01 7.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.61D-04 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 3.30D-08 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.15D-12 2.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.51D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 638 with 141 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 202.37 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">262.363 -4.100 207.743 11.312 1.555 137.003</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.986 -5.457 356.027 22.978 -1.459 242.161</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">PT5929S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T19:55:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.79010 -18.78424 -18.78340 -18.73227 -14.02311 -13.98252 -10.03186 -9.96129 -9.96026 -9.95730 -9.94961 -9.93837 -9.92646 -9.91583 -9.91577 -9.90653 -9.90454 -9.90317 -9.90064 -9.90031 -9.89798 -9.88142 -0.99050 -0.97244 -0.95460 -0.91057 -0.84301 -0.84154 -0.76982 -0.71718 -0.69288 -0.67878 -0.67155 -0.65142 -0.64713 -0.62789 -0.60285 -0.56393 -0.54568 -0.53609 -0.52435 -0.51886 -0.50154 -0.48568 -0.47820 -0.46017 -0.44213 -0.43136 -0.42876 -0.41688 -0.41170 -0.41145 -0.40523 -0.40029 -0.39405 -0.38450 -0.37826 -0.37500 -0.37205 -0.36509 -0.35438 -0.34924 -0.34279 -0.33737 -0.33091 -0.32808 -0.32337 -0.31738 -0.30703 -0.30576 -0.29799 -0.29317 -0.28193 -0.27475 -0.27416 -0.26886 -0.26600 -0.23254 -0.21711 -0.21016 -0.20916 -0.17613 -0.15894</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.02818 -0.02167 0.00804 0.03257 0.05267 0.06092 0.07601 0.07886 0.08814 0.09141 0.09827 0.10385 0.10787 0.10963 0.11367 0.11737 0.11903 0.12287 0.12720 0.13201 0.13714 0.14796 0.14942 0.15627 0.15928 0.16441 0.16888 0.17020 0.17496 0.17838 0.18257 0.18583 0.18902 0.19224 0.19619 0.20788 0.21345 0.21605 0.22460 0.23108 0.23489 0.23561 0.24038 0.24283 0.24749 0.25310 0.25906 0.26462 0.27050 0.27558 0.27930 0.28225 0.28820 0.29586 0.29701 0.30449 0.31571 0.32166 0.32367 0.32776 0.34232 0.35074 0.35684 0.36014 0.36580 0.36681 0.37372 0.38010 0.38755 0.39167 0.39345 0.39985 0.40239 0.40636 0.41299 0.41589 0.42285 0.42580 0.43508 0.44296 0.45172 0.45810 0.46210 0.46738 0.48059 0.48620 0.49133 0.50409 0.51534 0.52053 0.54473 0.55978 0.57580 0.58541 0.58983 0.60390 0.61409 0.62077 0.62701 0.64776 0.65416 0.65995 0.70177 0.72637 0.75651 0.75809 0.76952 0.78579 0.80269 0.80553 0.82086 0.82785 0.85115 0.86178 0.87322 0.87494 0.89785 0.90469 0.91631 0.92834 0.94597 0.94878 0.96354 0.96848 0.97807 0.98772 0.99815 1.00709 1.01561 1.02092 1.04341 1.05361 1.06245 1.06334 1.07606 1.08485 1.09316 1.09783 1.10435 1.11674 1.13383 1.14996 1.17003 1.17567 1.18928 1.21817 1.23217 1.23969 1.25210 1.26031 1.26733 1.30957 1.32776 1.39525 1.41505 1.46461 1.48470 1.50277 1.62582 1.66986 1.74873 1.79051 1.86646 22.27462 22.36578 22.47047 22.51171 22.52349 22.54117 22.54762 22.58483 22.58791 22.60686 22.64847 22.66206 22.67172 22.68528 22.68852 22.78063 31.47247 31.56175 41.52929 41.54688 41.56108 41.59311</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.270795 -0.303810 -0.252941 -0.297413 -0.049240 -0.378711 -0.049837 -0.510623 -0.471437 -0.438930 -0.333735 -0.383711 -0.299755 0.267312 0.169142 -0.322476 -0.334109 -0.258645 -0.253187 0.311649 -0.538624 -0.607655 0.224603 0.249327 0.218588 0.255506 0.220570 0.224706 0.217093 0.222620 0.206654 0.238862 0.209473 0.224304 0.227125 0.248043 0.241215 0.223519 0.223661 0.221108 0.219703 0.243491 0.324307 0.271068 0.226115 0.225873</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.270795 -0.303810 -0.252941 -0.297413 -0.049240 -0.054404 0.174766 -0.042708 0.004638 0.002869 0.095539 0.064624 0.151674 0.267312 0.169142 -0.074433 -0.092893 -0.035126 -0.029526 0.311649 0.145677 0.115401</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">-6.14258017e-01 -7.57022690e-01 5.39380733e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62362927e+02 -4.10042805e+00 2.07742554e+02 1.13124852e+01 1.55548961e+00 1.37002728e+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">-7.7460 -0.0010 -0.0006 -0.0004 3.1635 8.8903 12.8264 16.8598 20.4543</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">12.1460 16.5761 19.9173 32.9282 46.3018 48.4385 68.5526 82.4545 100.1750 101.0571 106.0457 141.7703 151.4220 169.0019 181.6210 211.1269 221.4258 242.4300 255.0637 287.0406 299.5168 316.9907 332.3221 337.9496 396.3173 417.7886 446.7280 461.8509 484.9359 543.0097 556.0818 559.8825 572.5285 583.1984 630.2581 645.4854 697.7414 702.8981 724.5334 739.9884 742.6762 766.7839 772.1159 812.4027 826.2862 832.3588 846.3651 856.6355 885.4534 899.1523 908.3263 936.7232 949.5127 954.9907 960.7131 984.7823 1019.1452 1040.0721 1047.2895 1047.5803 1067.0452 1086.9602 1099.2389 1110.6131 1111.6120 1112.4602 1126.3022 1145.0814 1149.4943 1155.2787 1171.6457 1185.1940 1192.7738 1195.2293 1205.2645 1215.5730 1228.1040 1243.4540 1273.9325 1275.6552 1280.9851 1288.0851 1294.9158 1305.8372 1314.1509 1325.8590 1329.5954 1371.7100 1387.8683 1394.8564 1426.8690 1428.0662 1441.3904 1445.1951 1453.2038 1454.1091 1464.0224 1466.3663 1471.2826 1471.6210 1474.6331 1483.3274 1484.2643 1492.7139 1518.1835 1592.7649 1599.4513 1674.6244 2922.2110 2955.6836 2975.4281 2982.5605 2984.5074 2999.2400 3004.0018 3016.7529 3018.4563 3021.7830 3042.5394 3051.0706 3065.7018 3070.1374 3087.4610 3096.8045 3103.8238 3109.8022 3121.6222 3133.0270 3148.1229 3161.4563 3172.6607 3579.1236</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.3735 4.3895 4.0749 5.1089 4.2883 4.3150 3.5652 2.6896 1.4208 1.9987 2.8566 3.0305 2.9786 2.9991 3.6301 3.4094 3.0881 1.4413 3.7019 3.2318 3.2781 3.9308 3.4616 3.3999 2.0858 3.4907 3.2184 3.3234 4.7833 4.1334 4.1102 4.0069 1.1132 6.6146 4.7668 3.0317 11.6331 3.8134 3.6716 1.6449 2.1564 3.6055 1.2897 2.8147 1.5926 2.1309 2.5628 3.9710 1.5688 1.3984 2.7525 2.6303 2.5732 1.3457 5.2254 8.6090 2.6258 2.2817 2.1068 3.8204 2.7236 2.9001 1.9747 3.8490 1.2990 2.0972 1.2825 1.7685 1.4706 1.9136 1.0858 1.3115 1.2909 2.3550 2.2257 1.3986 1.3546 2.9413 1.3664 1.3949 1.3405 1.1425 1.2157 1.2036 1.3576 1.3521 1.3102 1.2672 1.3639 8.7468 1.6128 1.1649 1.4805 1.0868 1.0958 1.1343 1.2408 1.0551 1.0801 1.1160 1.0916 1.1060 1.0451 2.2832 1.4404 6.1349 7.4771 8.3455 1.0665 1.0330 1.0355 1.0700 1.0702 1.0768 1.0611 1.0609 1.0663 1.0886 1.1037 1.1026 1.1026 1.0996 1.1028 1.1078 1.0962 1.0978 1.0992 1.0848 1.0896 1.0931 1.0996 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0005 0.0007 0.0010 0.0033 0.0054 0.0060 0.0099 0.0108 0.0084 0.0120 0.0189 0.0359 0.0402 0.0505 0.0706 0.0895 0.0892 0.0499 0.1419 0.1569 0.1733 0.2327 0.2252 0.2288 0.1930 0.3590 0.3784 0.4177 0.6627 0.7181 0.7488 0.7400 0.2150 1.3255 1.1156 0.7442 3.3368 1.1101 1.1356 0.5307 0.7008 1.2490 0.4530 1.0945 0.6407 0.8698 1.0816 1.7169 0.7247 0.6661 1.3380 1.3598 1.3669 0.7231 2.8415 4.9191 1.6069 1.4542 1.3615 2.4702 1.8271 2.0188 1.4058 2.7972 0.9458 1.5292 0.9585 1.3662 1.1449 1.5048 0.8782 1.0854 1.0821 1.9822 1.9050 1.2176 1.2038 2.6795 1.3065 1.3374 1.2960 1.1168 1.2011 1.2093 1.3814 1.4004 1.3647 1.4048 1.5478 10.0267 1.9346 1.3997 1.8122 1.3374 1.3634 1.4131 1.5669 1.3366 1.3776 1.4240 1.3986 1.4337 1.3565 2.9974 1.9560 9.1698 11.2701 13.7892 5.3658 5.3169 5.4014 5.6079 5.6164 5.7071 5.6417 5.6885 5.7241 5.8568 6.0198 6.0472 6.1054 6.1064 6.1936 6.2597 6.2223 6.2550 6.3107 6.2738 6.3624 6.4372 6.5213 8.1299</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0529 0.1813 1.1850 0.7401 5.1936 1.9591 2.4702 3.6195 1.0029 2.4094 0.5619 4.1091 3.8466 3.2374 1.7247 1.3368 2.1474 0.0257 0.6052 0.0471 1.5499 8.5981 14.5672 23.2421 5.1773 5.8873 7.2691 1.2108 2.2628 5.4627 2.7482 0.4187 133.4547 2.5814 8.7306 8.6688 19.4248 6.5640 2.1787 77.2521 70.7292 2.8688 3.1687 0.6249 0.8963 8.2212 3.3493 27.4845 3.8373 5.0216 4.7162 39.9506 34.8687 3.1999 72.6693 38.9768 5.2812 19.0027 20.0078 14.6913 2.0105 112.6378 16.6855 190.0351 9.5699 120.9551 0.0339 11.6321 15.6465 15.0768 3.9209 5.8493 44.5981 98.3089 292.5317 6.3532 3.9569 197.2050 3.4756 8.0188 4.4745 6.6673 0.0128 4.3466 1.9219 10.9361 20.1801 5.4702 12.2956 1.2084 10.2610 31.6445 25.8696 15.5272 5.7059 15.2353 133.9297 13.9313 6.3113 66.7526 11.7455 8.8280 14.8800 135.6060 175.0052 51.7939 9.2318 258.1910 37.5317 70.3719 92.5416 16.3887 50.9255 66.9264 11.4446 47.5773 45.2546 20.6367 47.9874 41.6538 8.0947 17.6126 38.4764 36.1589 15.3054 4.1901 23.1009 0.4111 19.2456 28.2040 12.6649 33.6269</array>
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                        y3="-0.164296"
                        z3="-1.29255"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.385145"
                        y3="-1.077739"
                        z3="1.368504"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.409944"
                        y3="-0.337989"
                        z3="-0.725605"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.541207"
                        y3="-0.795261"
                        z3="0.599014"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.953403"
                        y3="0.176062"
                        z3="1.497172"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.993667"
                        y3="-1.631646"
                        z3="2.871076"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.350958"
                        y3="-0.383479"
                        z3="1.846113"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.037667"
                        y3="-0.40008"
                        z3="-3.089006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.50148"
                        y3="-0.878333"
                        z3="-2.122166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.273661"
                        y3="-0.099971"
                        z3="-3.72124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.151398"
                        y3="2.07438"
                        z3="-1.546044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.290614"
                        y3="1.993406"
                        z3="-3.322194"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.006003"
                        y3="2.559361"
                        z3="-3.672542"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.060182"
                        y3="3.244986"
                        z3="-2.023165"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.208552"
                        y3="0.965653"
                        z3="-0.086238"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.292056"
                        y3="2.350476"
                        z3="-0.446985"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.19525"
                        y3="0.86335"
                        z3="-0.878116"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.170827"
                        y3="-0.592984"
                        z3="-0.752469"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.689942"
                        y3="-0.101469"
                        z3="1.657429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.711062"
                        y3="1.391284"
                        z3="1.556136"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.032072"
                        y3="0.202187"
                        z3="-2.31918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.497673"
                        y3="-1.428241"
                        z3="2.39879"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.298064"
                        y3="-0.111293"
                        z3="-1.324793"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.532702"
                        y3="-0.931225"
                        z3="1.043491"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.525071"
                        y3="-2.602194"
                        z3="2.923681"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.504739"
                        y3="-0.894621"
                        z3="3.521554"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.953072"
                        y3="-1.761085"
                        z3="3.203456"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.645625"
                        y3="-1.72515"
                        z3="1.854618"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.426543"
                        y3="0.701791"
                        z3="1.672526"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.961752"
                        y3="-0.90624"
                        z3="1.086537"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.757369"
                        y3="-0.609737"
                        z3="2.849851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O4/c1-17-16(19)21-11-5-9-18-10-8-13(12-18)22-15-7-4-3-6-14(15)20-2/h3-4,6-7,13,17H,5,8-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,12,17,16,9,11,10,13,8,7,15,14,20,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:46OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
