<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131584</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.3712"
                        y3="0.8988"
                        z3="-1.1259"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.2865"
                        y3="-2.7255"
                        z3="-0.0502"/>
                  <atom elementType="O" id="a3" x3="3.1186" y3="1.8276" z3="0.7397"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.6016"
                        y3="-1.9734"
                        z3="-0.0518"/>
                  <atom elementType="N" id="a5" x3="0.9077" y3="1.1338" z3="0.5288"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3167"
                        y3="0.1144"
                        z3="0.2637"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.7322"
                        y3="-0.4487"
                        z3="0.3456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1047"
                        y3="-1.6525"
                        z3="-0.1046"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9498"
                        y3="-1.4053"
                        z3="1.1518"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.9136"
                        y3="-1.0218"
                        z3="-1.2439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6088"
                        y3="-0.0444"
                        z3="0.9578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6800"
                        y3="-1.1319"
                        z3="0.0415"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.7132"
                        y3="0.0476"
                        z3="-0.5410"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0505"
                        y3="0.0632"
                        z3="0.3139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5163"
                        y3="-1.2090"
                        z3="0.1228"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8957"
                        y3="-1.5746"
                        z3="0.1223"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.3636"
                        y3="2.4715"
                        z3="0.7276"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.3077"
                        y3="0.9135"
                        z3="0.5525"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1698"
                        y3="-0.6962"
                        z3="0.3678"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2266"
                        y3="3.1922"
                        z3="-0.6111"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7539"
                        y3="-0.5524"
                        z3="-1.0352"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.3196"
                        y3="4.5999"
                        z3="-0.4289"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.2499"
                        y3="-0.8268"
                        z3="-1.0431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0349"
                        y3="-2.7346"
                        z3="-0.2797"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3733"
                        y3="-1.4482"
                        z3="2.0817"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7325"
                        y3="-2.1726"
                        z3="1.2144"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6164"
                        y3="-1.7439"
                        z3="-1.6714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2852"
                        y3="-0.5867"
                        z3="-2.0250"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9705"
                        y3="0.7658"
                        z3="1.3209"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.5940"
                        y3="-0.0001"
                        z3="1.4269"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6283"
                        y3="-2.9710"
                        z3="-0.2179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6012"
                        y3="2.4056"
                        z3="1.2441"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0403"
                        y3="3.0345"
                        z3="1.3812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.6574"
                        y3="0.0064"
                        z3="1.0531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3616"
                        y3="-1.7052"
                        z3="0.7508"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.2004"
                        y3="3.2448"
                        z3="-1.1127"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.4404"
                        y3="2.6304"
                        z3="-1.2759"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2574"
                        y3="-1.2459"
                        z3="-1.7243"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.5700"
                        y3="0.4581"
                        z3="-1.4192"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.3096"
                        y3="4.5785"
                        z3="0.0376"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.3451"
                        y3="5.1999"
                        z3="0.2007"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.4115"
                        y3="5.0991"
                        z3="-1.3986"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.7806"
                        y3="-0.1254"
                        z3="-0.3913"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.4637"
                        y3="-1.8444"
                        z3="-0.7007"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.6497"
                        y3="-0.7183"
                        z3="-2.0562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <formula concise="C 16 H 22 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1961999999998</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/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-20156.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=000131584.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131584</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">13 16 18 12 15 31 14 17 18 12 14 16 18 19 9 10 12 24 11 25 26 13 27 28 13 29 30 15 16 20 32 33 21 34 35 22 36 37 23 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2246 1.2276 1.2362 1.371 1.3655 1.0117 1.3882 1.4577 1.4174 1.3171 1.3691 1.4203 1.4417 1.4589 1.5342 1.533 1.5239 1.0984 1.5245 1.0949 1.0979 1.509 1.0946 1.0928 1.5052 1.0935 1.0921 1.3682 1.427 1.5265 1.0963 1.0964 1.5265 1.0959 1.0962 1.5209 1.0967 1.0966 1.521 1.0965 1.0965 1.0946 1.0946 1.0945 1.0947 1.0947 1.0945</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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">12 12 15 14 14 17 12 16 16 18 9 9 9 10 10 12 8 8 8 11 11 25 8 8 8 13 13 27 9 9 9 13 13 29 4 4 6 1 1 10 5 5 6 4 4 14 2 2 7 5 5 5 20 20 32 3 3 5 7 7 7 21 21 34 17 17 17 22 22 36 19 19 19 23 23 38 20 20 20 40 40 41 21 21 21 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">4 4 4 5 5 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 31 31 17 18 18 14 18 19 19 10 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 6 8 8 10 11 11 6 15 15 14 16 16 7 15 15 20 32 33 32 33 33 5 7 7 21 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">106.957 126.5577 126.4852 119.8898 119.5127 120.5975 104.2565 126.7368 116.6324 116.6307 104.576 112.4223 108.9222 115.0888 108.6852 107.0039 106.1254 113.5248 109.0742 111.756 108.8437 107.4311 103.0019 110.9552 113.0522 108.0123 110.8224 110.6526 102.1961 111.5214 111.8099 109.0164 111.2636 110.7269 112.0434 121.2762 126.6804 123.6998 123.7339 112.566 126.4035 121.9036 111.6929 105.0503 130.3839 124.5658 125.2947 123.2265 111.4788 110.3126 109.728 108.7926 111.2567 109.6178 107.0479 122.3782 121.8195 115.8023 110.3087 109.8267 109.5052 110.126 109.9311 107.0851 111.3552 110.1247 110.1433 109.226 109.1702 106.7021 111.3541 110.1674 110.1511 109.1475 109.2319 106.6678 110.963 110.9871 110.2528 108.3483 108.0927 108.0934 110.9855 110.9874 110.2549 108.3403 108.0902 108.0778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">15 15 31 31 12 12 31 31 17 17 18 18 14 14 14 18 18 18 14 14 17 17 14 14 12 12 18 18 19 19 16 16 19 19 16 16 16 18 18 18 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 10 10 24 24 8 8 8 25 25 25 26 26 26 8 8 27 27 28 28 9 9 29 29 30 30 5 5 6 6 4 4 14 14 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 12 12 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">6 8 6 8 14 16 14 16 6 15 6 15 20 32 33 20 32 33 3 7 3 7 4 8 5 15 2 15 2 15 3 5 3 5 21 34 35 21 34 35 11 25 26 11 25 26 11 25 26 13 27 28 13 27 28 13 27 28 4 6 4 6 4 6 13 29 30 13 29 30 13 29 30 1 11 1 11 1 11 1 10 1 10 1 10 4 16 4 16 2 7 2 7 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-0.0019 -179.9468 179.9693 0.0244 0.0069 179.9472 -179.9643 -0.0241 -0.0156 -179.9905 179.9899 0.015 -89.9953 32.9224 149.7313 89.9991 -147.0832 -30.2743 -179.9832 -0.0544 0.0223 179.9512 -0.0041 179.9372 -179.9684 0.0087 -179.9498 -0.0298 0.0555 179.9755 179.9944 0.0651 -0.0109 -179.9402 89.9966 -148.4397 -31.115 -89.9986 31.565 148.8897 -35.1877 -158.3265 81.9234 90.3509 -32.7879 -152.538 -151.2325 85.6287 -34.1214 26.4699 -88.8875 146.123 -97.3731 147.2695 22.2799 142.6793 27.3219 -97.6677 119.5674 -60.369 -120.8421 59.2215 0.0277 -179.9086 28.3918 -87.9405 147.4784 152.6372 36.3048 -88.2763 -88.8734 154.7943 30.2132 170.5507 -9.2442 -71.9947 108.2103 49.368 -130.427 168.4011 -11.804 -73.4689 106.3261 48.93 -131.2751 179.9684 0.0237 -0.0099 -179.9546 -0.0243 -179.9462 179.9057 -0.0163 -179.1207 -57.7994 59.6159 58.8595 -179.8192 -62.4039 -59.3447 61.9766 179.3919 -179.1269 -57.8765 59.5272 59.4872 -179.2625 -61.8587 -58.2694 62.9809 -179.6154 -60.2104 60.3221 -179.9359 177.9457 -61.5219 58.2202 61.6193 -177.8483 -58.1062 -60.2286 60.3089 -179.967 177.9276 -61.5348 58.1892 61.6518 -177.8107 -58.0866</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 16653 NPrTT= 84804 LenC2= 14193 LenP2D= 44015.</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= 274 RedAO= T EigKep= 8.67D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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 15 out of a maximum of 270</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="129">0.00090 0.00140 0.00383 0.00415 0.00446 0.00489 0.00491 0.00782 0.00833 0.01134 0.01188 0.01361 0.01403 0.01555 0.01698 0.01908 0.02001 0.02103 0.02264 0.02335 0.02447 0.03331 0.03783 0.03786 0.03872 0.04303 0.04325 0.04339 0.04415 0.04795 0.04932 0.04962 0.05026 0.05099 0.05183 0.05439 0.05520 0.05567 0.05583 0.05604 0.05619 0.05964 0.06333 0.06984 0.07124 0.08057 0.08091 0.08355 0.08661 0.09474 0.09543 0.09975 0.10567 0.12007 0.12014 0.12752 0.12800 0.14000 0.15787 0.15997 0.16001 0.16003 0.16008 0.16028 0.16110 0.18824 0.21383 0.21845 0.22010 0.22362 0.22779 0.23384 0.24532 0.24675 0.24869 0.24982 0.24994 0.25057 0.25096 0.25175 0.25288 0.26945 0.28098 0.28490 0.29474 0.29784 0.29909 0.30291 0.30662 0.31114 0.31535 0.32713 0.33614 0.33939 0.34036 0.34055 0.34067 0.34073 0.34083 0.34109 0.34128 0.34149 0.34263 0.34271 0.34275 0.34283 0.34289 0.34297 0.34348 0.34355 0.34525 0.34715 0.34969 0.35366 0.37180 0.37539 0.39604 0.40944 0.42198 0.43939 0.45709 0.46513 0.47081 0.50479 0.53606 0.59056 0.83150 0.89950 0.93942</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.53742328D-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">0.00172234 0.00000123 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="264">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 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</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">0.000031 0.000006 0.008616 0.001722</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">-9.125424e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">13 16 18 12 15 31 14 17 18 12 14 16 18 19 9 10 12 24 11 25 26 13 27 28 13 29 30 15 16 20 32 33 21 34 35 22 36 37 23 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2516 1.2707 1.2644 1.3882 1.3989 1.0201 1.3858 1.4851 1.417 1.3651 1.3908 1.4373 1.4284 1.4897 1.5762 1.5554 1.5036 1.1055 1.545 1.1028 1.1063 1.5414 1.1078 1.1021 1.5347 1.1069 1.1027 1.4017 1.4379 1.5448 1.1039 1.103 1.5447 1.1026 1.103 1.5429 1.106 1.1065 1.5431 1.1064 1.1058 1.1061 1.106 1.1044 1.1061 1.1062 1.1047</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">12 12 15 14 14 17 12 16 16 18 9 9 9 10 10 12 8 8 8 11 11 25 8 8 8 13 13 27 9 9 9 13 13 29 4 4 6 1 1 10 5 5 6 4 4 14 2 2 7 5 5 5 20 20 32 3 3 5 7 7 7 21 21 34 17 17 17 22 22 36 19 19 19 23 23 38 20 20 20 40 40 41 21 21 21 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">4 4 4 5 5 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 31 31 17 18 18 14 18 19 19 10 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 6 8 8 10 11 11 6 15 15 14 16 16 7 15 15 20 32 33 32 33 33 5 7 7 21 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">107.7284 127.63 124.64 121.1514 119.6852 119.1002 104.7529 126.7519 116.9868 116.2275 103.2651 111.7187 110.2195 111.9258 111.3998 108.2912 104.6766 112.0894 108.6191 113.1898 110.3627 107.8314 105.7044 110.6118 114.4114 107.9949 110.4615 107.5114 104.8299 110.8692 114.7859 107.0109 111.178 107.9144 111.1507 123.6072 125.236 124.9453 126.1341 108.9169 127.1679 121.3873 111.4448 104.9231 130.9246 124.1438 122.5551 126.2845 111.1604 112.5678 107.2082 107.102 110.2593 110.068 109.525 121.4452 121.7098 116.8435 112.2554 107.5483 106.6956 110.1434 110.1311 109.9743 111.0849 108.877 109.1485 110.0611 109.8935 107.7015 111.1018 109.0134 108.9526 109.9411 109.968 107.7918 111.1859 111.2005 110.8891 108.0148 107.67 107.7232 111.1333 111.1511 110.9813 107.9474 107.7194 107.7523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">15 15 31 31 12 12 31 31 17 17 18 18 14 14 14 18 18 18 14 14 17 17 14 14 12 12 18 18 19 19 16 16 19 19 16 16 16 18 18 18 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 10 10 24 24 8 8 8 25 25 25 26 26 26 8 8 27 27 28 28 9 9 29 29 30 30 5 5 6 6 4 4 14 14 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 19 19 19 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 12 12 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">6 8 6 8 14 16 14 16 6 15 6 15 20 32 33 20 32 33 3 7 3 7 4 8 5 15 2 15 2 15 3 5 3 5 21 34 35 21 34 35 11 25 26 11 25 26 11 25 26 13 27 28 13 27 28 13 27 28 4 6 4 6 4 6 13 29 30 13 29 30 13 29 30 1 11 1 11 1 11 1 10 1 10 1 10 4 16 4 16 2 7 2 7 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">0.0993 -179.0487 -179.4634 1.3886 -0.0742 -179.0225 179.5049 0.5565 -1.5246 178.5517 -178.6077 1.4686 -88.2857 33.1318 150.6065 88.8142 -149.7683 -32.2936 178.7057 -1.7227 1.5625 -178.8659 -0.0795 179.0518 -179.8991 0.031 178.9114 -1.1371 1.119 -178.9295 -178.7607 1.6689 -0.9537 179.4759 92.137 -146.5537 -28.5918 -85.8912 35.418 153.3799 -35.9365 -159.0022 81.9553 84.5185 -38.5472 -157.5897 -155.0357 81.8986 -37.1439 27.2303 -89.4242 148.9926 -93.0832 150.2622 28.679 145.5098 28.8552 -92.728 110.6874 -68.3397 -134.0616 46.9112 -10.8792 170.0936 30.5803 -84.5592 152.8495 152.9313 37.7917 -84.7995 -86.1154 158.745 36.1538 171.8099 -8.8522 -69.7771 109.5607 47.5373 -133.1249 165.6649 -13.663 -76.5359 104.1362 41.0772 -138.2507 179.9619 -0.9982 0.0272 179.0672 -0.5288 179.5219 -179.3009 0.7498 179.4256 -59.2174 58.0982 59.7623 -178.8807 -61.5652 -61.1767 60.1803 177.4958 -179.4809 -58.1727 59.2175 60.7103 -177.9816 -60.5913 -60.7554 60.5528 177.9431 -60.317 60.0872 179.9235 179.0223 -60.5734 59.2628 60.5727 -179.023 -59.1868 -60.4746 59.7755 179.6771 178.7625 -60.9874 58.9142 60.2299 -179.52</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.3712"
                                 y3="0.8988"
                                 z3="-1.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2865"
                                 y3="-2.7255"
                                 z3="-0.0502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.1186" y3="1.8276" z3="0.7397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.6016"
                                 y3="-1.9734"
                                 z3="-0.0518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.9077" y3="1.1338" z3="0.5288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.3167"
                                 y3="0.1144"
                                 z3="0.2637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.7322"
                                 y3="-0.4487"
                                 z3="0.3456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1047"
                                 y3="-1.6525"
                                 z3="-0.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9498"
                                 y3="-1.4053"
                                 z3="1.1518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.9136"
                                 y3="-1.0218"
                                 z3="-1.2439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6088"
                                 y3="-0.0444"
                                 z3="0.9578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6800"
                                 y3="-1.1319"
                                 z3="0.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.7132"
                                 y3="0.0476"
                                 z3="-0.5410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0505"
                                 y3="0.0632"
                                 z3="0.3139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5163"
                                 y3="-1.2090"
                                 z3="0.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8957"
                                 y3="-1.5746"
                                 z3="0.1223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.3636"
                                 y3="2.4715"
                                 z3="0.7276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.3077"
                                 y3="0.9135"
                                 z3="0.5525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1698"
                                 y3="-0.6962"
                                 z3="0.3678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.2266"
                                 y3="3.1922"
                                 z3="-0.6111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.7539"
                                 y3="-0.5524"
                                 z3="-1.0352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.3196"
                                 y3="4.5999"
                                 z3="-0.4289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.2499"
                                 y3="-0.8268"
                                 z3="-1.0431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0349"
                                 y3="-2.7346"
                                 z3="-0.2797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3733"
                                 y3="-1.4482"
                                 z3="2.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.7325"
                                 y3="-2.1726"
                                 z3="1.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.6164"
                                 y3="-1.7439"
                                 z3="-1.6714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.2852"
                                 y3="-0.5867"
                                 z3="-2.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9705"
                                 y3="0.7658"
                                 z3="1.3209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.5940"
                                 y3="-0.0001"
                                 z3="1.4269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6283"
                                 y3="-2.9710"
                                 z3="-0.2179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6012"
                                 y3="2.4056"
                                 z3="1.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.0403"
                                 y3="3.0345"
                                 z3="1.3812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.6574"
                                 y3="0.0064"
                                 z3="1.0531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3616"
                                 y3="-1.7052"
                                 z3="0.7508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2004"
                                 y3="3.2448"
                                 z3="-1.1127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4404"
                                 y3="2.6304"
                                 z3="-1.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2574"
                                 y3="-1.2459"
                                 z3="-1.7243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.5700"
                                 y3="0.4581"
                                 z3="-1.4192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.3096"
                                 y3="4.5785"
                                 z3="0.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.3451"
                                 y3="5.1999"
                                 z3="0.2007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.4115"
                                 y3="5.0991"
                                 z3="-1.3986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.7806"
                                 y3="-0.1254"
                                 z3="-0.3913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.4637"
                                 y3="-1.8444"
                                 z3="-0.7007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.6497"
                                 y3="-0.7183"
                                 z3="-2.0562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 22 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1961999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 8.540085 0.000000 8.741844 4.695429 0.000000 5.670301 2.984423 5.377170 0.000000 6.497526 4.138904 2.326782 3.502824 0.000000 4.357206 4.598545 4.778443 2.229309 2.461181 0.000000 8.345427 2.353534 2.342256 3.687392 2.422121 4.088689 0.000000 3.562191 5.497211 7.180070 2.524138 4.925852 2.540576 5.976723 0.000000 3.537962 6.486846 7.783556 3.603031 5.516381 3.167243 6.798100 1.534224 0.000000 2.413965 6.539782 7.842550 3.646367 5.570818 3.210560 6.857231 1.533006 2.426471 0.000000 2.410951 7.466560 7.953909 4.560481 5.657205 3.368221 7.377569 2.444790 1.524456 2.507209 0.000000 4.371673 4.275639 5.680905 1.371048 3.473766 1.317051 4.475125 1.523857 2.541556 2.579408 3.255784 0.000000 1.224587 7.544983 8.133000 4.607495 5.823987 3.491163 7.514410 2.380768 2.357810 1.508988 1.505246 3.306180 0.000000 5.671515 3.592925 3.564779 2.169495 1.388221 1.369079 2.730304 3.615806 4.342922 4.395231 4.704813 2.120636 4.839828 0.000000 6.376890 2.337372 4.046415 1.365464 2.409718 2.265200 2.353276 3.655139 4.587311 4.639712 5.321670 2.199156 5.419165 1.368204 0.000000 7.777117 1.227620 3.667647 2.534928 2.911497 3.632111 1.420298 5.006151 5.937879 5.993334 6.734099 3.603907 6.837328 2.474644 1.427028 0.000000 6.228706 5.595652 2.829272 4.614782 1.457741 2.931643 3.779386 5.452434 5.815062 5.863821 5.577410 4.198991 5.767021 2.463552 3.732985 4.368597 0.000000 7.860200 3.688634 1.236196 4.142873 1.417425 3.722666 1.441734 6.025795 6.700172 6.758477 6.994270 4.510713 7.158112 2.423818 2.810474 2.558409 2.497509 0.000000 9.788046 2.799929 2.759148 4.957173 3.743811 5.547034 1.458918 7.352280 8.188125 8.248936 8.822514 5.875072 8.960293 4.189060 3.697438 2.450181 4.964971 2.468332 0.000000 6.071249 6.291023 3.471377 5.261383 2.449547 3.552450 4.522108 5.901290 6.456558 5.941337 6.026452 4.770624 5.856197 3.267610 4.471364 5.103543 1.526530 3.298093 5.623764 0.000000 10.228971 3.432295 3.389524 5.627406 4.481364 6.243713 2.450435 7.989608 9.014699 8.682710 9.585941 6.549059 9.498959 4.931633 4.441772 3.248693 5.614817 3.263977 1.526519 5.890529 0.000000 6.301001 7.784385 4.568642 6.590144 3.799645 4.646893 5.949932 6.852332 7.193010 6.721947 6.472225 5.909780 6.327695 4.611981 5.894609 6.582995 2.516812 4.631997 6.988427 1.520905 7.256321 0.000000 11.748809 4.505491 4.475406 7.017152 5.903721 7.736086 3.800745 9.437749 10.449217 10.167354 11.069197 8.009542 11.009371 6.408284 5.863409 4.569072 6.975865 4.595163 2.516845 7.253904 1.520978 8.543105 0.000000 4.401812 5.326354 7.727769 2.559749 5.582319 3.371097 6.235045 1.098395 2.157145 2.153016 3.353467 2.123104 3.259694 4.207106 3.885934 5.081144 6.298248 6.522620 7.515453 6.773047 8.123927 7.822404 9.509469 0.000000 4.448450 6.181410 7.394362 3.536945 5.234996 3.158551 6.425743 2.212192 1.094946 3.396080 2.181803 2.670155 3.303226 4.139064 4.361593 5.622952 5.582298 6.339546 7.771828 6.460941 8.750366 7.225490 10.136888 2.710267 0.000000 3.913878 7.153410 8.824212 4.325191 6.573750 4.219228 7.710278 2.158703 1.097856 2.835168 2.147180 3.431692 2.830387 5.356005 5.447019 6.744132 6.911937 7.715345 9.063522 7.530352 9.883194 8.248689 11.292502 2.330241 1.767594 0.000000 2.801992 7.158342 8.854335 4.335250 6.605885 4.252753 7.729667 2.179095 2.920525 1.094583 3.130663 3.454130 2.120530 5.383956 5.463504 6.756735 6.951633 7.742782 9.080381 6.995997 9.467151 7.762093 10.923017 2.327973 3.964656 2.919778 0.000000 2.714127 6.286346 7.381129 3.608069 5.202156 3.099142 6.468995 2.203735 3.347216 1.092848 3.308036 2.672888 2.154942 4.125496 4.410409 5.694609 5.499376 6.338347 7.830358 5.349013 8.099877 6.184104 9.588530 2.778884 4.197014 3.886318 1.798955 0.000000 2.822495 7.295145 7.191700 4.553791 4.955773 2.929957 6.881309 2.937658 2.177774 3.126812 1.093477 3.237981 2.129339 4.204300 5.046450 6.428563 4.695300 6.326772 8.325282 5.218782 9.132580 5.575948 10.610440 3.961069 2.416042 3.037463 3.958490 3.673410 0.000000 2.715594 8.468288 8.928725 5.568171 6.660662 4.434122 8.408095 3.357459 2.180289 3.316744 1.092079 4.303452 2.156551 5.753534 6.363795 7.763803 6.487744 8.002256 9.845712 6.944322 10.651104 7.240393 12.126925 4.115698 2.730799 2.346720 3.687276 4.194076 1.798219 0.000000 6.188289 2.929924 6.163020 1.011686 4.445924 3.197738 4.239397 2.807817 3.919165 3.955408 5.078547 2.134397 5.089474 3.154354 2.128575 2.904521 5.612365 4.929802 5.342240 6.234621 5.956986 7.580128 7.251771 2.418972 3.891286 4.419659 4.418527 4.001202 5.244224 6.015795 0.000000 5.535363 6.028450 3.798080 4.566727 2.099026 2.592821 4.479496 4.955268 5.073914 5.376728 4.705882 3.888954 5.065105 2.603233 3.946068 4.830625 1.096337 3.341612 5.757734 2.178476 6.528558 2.773658 7.913107 5.887828 4.820569 6.166720 6.468410 5.181190 3.747936 5.545165 5.571894 0.000000 7.207919 6.064612 2.487461 5.461537 2.087302 3.915513 4.008450 6.430909 6.683229 6.919960 6.447575 5.153030 6.761596 3.308694 4.457066 4.853900 1.096396 2.606087 4.973819 2.157831 5.700497 2.752502 6.922918 7.255919 6.329705 7.776049 8.009353 6.589783 5.500796 7.295534 6.434856 1.763189 0.000000 10.301322 3.781761 2.404765 5.726910 3.950465 6.026997 2.100968 8.021372 8.722759 8.932830 9.266829 6.517799 9.505314 4.666173 4.414903 3.315560 4.961793 2.567980 1.095918 5.705337 2.163924 6.933044 2.761219 8.274111 8.225936 9.640761 9.822923 8.538815 8.665395 10.258215 6.198304 5.783210 4.728684 0.000000 10.248425 2.447172 3.745110 5.034824 4.476453 5.982583 2.097123 7.515326 8.326470 8.539602 9.125195 6.110050 9.332366 4.680139 3.927713 2.548084 5.781813 3.333979 1.096156 6.552673 2.161630 7.941008 2.748698 7.538555 7.852772 9.117897 9.299088 8.211556 8.709463 10.123164 5.238295 6.463080 5.821786 1.763082 0.000000 6.977809 6.160601 3.019823 5.621594 2.690077 4.246136 4.256171 6.598007 7.299038 6.661388 6.989464 5.365108 6.746821 3.671517 4.672343 5.023473 2.164470 3.071476 5.151766 1.096657 5.201163 2.148087 6.486927 7.374610 7.290211 8.364384 7.683387 5.969363 6.229451 7.946245 6.540717 3.082941 2.507867 5.208529 6.161844 0.000000 5.228167 6.133840 4.168167 4.766485 2.704464 3.077097 4.709088 5.178192 5.873371 5.040110 5.433188 4.174572 5.046559 3.059242 4.196740 5.009426 2.164643 3.720598 5.917936 1.096571 6.096631 2.147308 7.534357 6.042108 6.042380 6.905978 6.060520 4.359331 4.762532 6.386255 5.703539 2.535112 3.068542 6.188472 6.779686 1.759644 0.000000 9.882700 2.979308 4.100557 5.190028 4.686141 6.072327 2.691886 7.549124 8.698017 8.188177 9.340598 6.195463 9.140296 4.854483 4.172406 3.015892 5.915451 3.694341 2.164885 6.097811 1.096500 7.536602 2.147029 7.581605 8.529604 9.503317 8.887920 7.577320 9.001029 10.417877 5.395857 6.763937 6.189967 3.072817 2.519511 5.466781 6.107052 0.000000 9.955285 4.150162 2.939888 5.876004 4.202822 6.132171 2.704499 8.067455 9.092266 8.613495 9.494894 6.612431 9.333678 4.856487 4.646447 3.695940 5.133842 3.035291 2.164703 5.195522 1.096533 6.484087 2.148135 8.326242 8.887423 10.019628 9.449992 7.947501 8.974573 10.564901 6.342253 6.134104 5.190266 2.514744 3.071188 4.383360 5.462923 1.759097 0.000000 5.602724 8.141748 5.260166 6.590649 4.125973 4.469828 6.457844 6.485982 6.634603 6.307648 5.753494 5.722402 5.696343 4.723785 6.069294 6.938426 2.777615 5.175153 7.612839 2.168536 8.015177 1.094614 9.355812 7.520557 6.690166 7.660186 7.336781 5.902254 4.823270 6.422602 7.584484 2.584370 3.116284 7.585541 8.494472 3.066276 2.505172 8.247388 7.325958 0.000000 7.275673 8.163575 4.399458 7.239905 4.117929 5.350501 6.133997 7.677872 7.935958 7.676780 7.253758 6.649667 7.258286 5.146386 6.411659 6.950134 2.778873 4.727450 7.029954 2.168852 7.352137 1.094633 8.528471 8.637793 7.846139 9.009071 8.737139 7.184536 6.288123 7.988521 8.239317 3.129262 2.562390 6.804040 8.007202 2.505788 3.065891 7.782034 6.554275 1.775041 0.000000 6.505037 8.385807 5.266559 7.202101 4.602039 5.331966 6.610837 7.383215 7.831432 7.053655 7.044540 6.519842 6.690124 5.339137 6.554967 7.223197 3.467822 5.359113 7.595655 2.159536 7.665042 1.094516 8.922831 8.336727 7.984478 8.853046 8.036308 6.401473 6.232147 7.800231 8.158895 3.778200 3.754675 7.592113 8.584923 2.473538 2.471916 7.884398 6.808425 1.772083 1.772107 0.000000 12.216991 5.203249 4.301583 7.617561 6.076440 8.127287 4.127601 10.006667 10.916079 10.765518 11.469310 8.531243 11.496077 6.769573 6.378083 5.121154 7.012397 4.687953 2.778187 7.349129 2.168974 8.528934 1.094736 10.156989 10.534098 11.803422 11.582306 10.207943 10.923004 12.508088 7.938470 7.973172 6.788061 2.571311 3.106722 6.558757 7.779447 3.065770 2.506751 9.368136 8.374064 8.946304 0.000000 12.156101 4.318389 5.171850 7.096209 6.422654 8.080940 4.119079 9.588871 10.586102 10.424015 11.339792 8.208433 11.337031 6.767384 6.037669 4.649381 7.607776 5.142845 2.778855 8.017280 2.169002 9.360344 1.094741 9.549508 10.230606 11.363548 11.122993 9.918499 10.944064 12.382094 7.197137 8.470983 7.586253 3.124739 2.558330 7.332941 8.247502 2.504739 3.066569 10.110535 9.374004 9.796307 1.775138 0.000000 12.164806 5.204844 5.173715 7.627204 6.563769 8.338996 4.603057 9.991486 11.095613 10.598833 11.674423 8.599727 11.489035 7.055321 6.527436 5.299021 7.578880 5.321753 3.467877 7.657450 2.159635 8.916417 1.094525 10.050517 10.868095 11.931735 11.319229 9.935821 11.242598 12.749745 7.837301 8.557236 7.573942 3.763269 3.753481 6.803765 7.879859 2.472169 2.472820 9.787264 8.936815 9.172520 1.772162 1.772026 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4283250 0.1460922 0.1174055</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.2976 -10.7744 1.8660</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8314 3.6719 6.1595 17.2976 -10.7744 1.8660</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.3779 -11.9006 7.0200 -58.7034 -104.6788 49.3987 -1.2749 -8.7298 -0.2409 -25.2473</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9209.6596 -2835.6764 -600.5327 342.3715 -280.5556 130.8790 5.9382 43.6493 6.1904 -2051.3452 -1569.4764 -564.5072 56.9270 13.3676 18.2348</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"
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                                 z3="-0.743458">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.359373"
                                 y3="-2.806422"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.689069">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.657903"
                                 y3="-2.072485"
                                 z3="-0.085099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.856557"
                                 y3="1.087355"
                                 z3="0.477065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.388047"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.699512"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 z3="1.151493">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.99157"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.130121"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.232233"
                                 z3="-0.045933">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.688499"
                                 y3="0.237799"
                                 z3="-0.306083">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.001231"
                                 y3="0.020537"
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                           </atom>
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                                 x3="0.482564"
                                 y3="-1.286489"
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                           </atom>
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                           </atom>
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                                 y3="-0.699147"
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 y3="-2.293493"
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                           <atom elementType="H"
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                                 y3="0.521639"
                                 z3="-1.339707">
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                                 id="a41"
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                                 y3="5.231466"
                                 z3="0.05559">
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                           </atom>
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                                 id="a42"
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                                 z3="-1.567436">
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                                 y3="-0.040417"
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                                 y3="-1.77501"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 22 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1961999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.454866 7.578425 8.529992 7.603963 5.875385 6.286777 7.956221 6.653701 3.091195 2.508728 5.211939 6.175658 0.000000 5.119608 6.257734 4.168963 4.872835 2.756280 3.146649 4.753772 5.261745 6.068607 4.945927 5.539765 4.289565 4.994381 3.117915 4.285487 5.084188 2.175323 3.748782 5.959348 1.106467 6.128859 2.183298 7.584738 6.086933 6.350168 7.060589 5.925150 4.203012 4.900224 6.445823 5.815809 2.525507 3.091336 6.207788 6.807071 1.786543 0.000000 10.026456 3.075542 4.068512 5.342330 4.722202 6.176166 2.751655 7.703997 8.827168 8.376304 9.370601 6.342315 9.268895 4.938405 4.281474 3.125614 5.919207 3.697099 2.173390 6.108682 1.106356 7.560882 2.183992 7.762381 8.603793 9.680833 9.138395 7.798143 8.896869 10.444676 5.544265 6.781100 6.141817 3.090379 2.514288 5.447038 6.135633 0.000000 9.981380 4.240378 2.863435 6.012757 4.216579 6.209888 2.758648 8.192083 9.202476 8.716670 9.475106 6.743532 9.369396 4.915639 4.742127 3.794932 5.088542 3.026321 2.172211 5.171198 1.105828 6.465537 2.183943 8.478765 8.984333 10.168111 9.600263 8.075128 8.835589 10.515508 6.476704 6.100903 5.083975 2.513332 3.089592 4.336699 5.470061 1.787329 0.000000 5.265596 8.286207 5.277397 6.717671 4.193039 4.557942 6.515942 6.588107 6.865577 6.139302 5.847316 5.859938 5.515841 4.795994 6.175291 7.031578 2.812681 5.227162 7.667388 2.199499 8.049847 1.106132 9.396816 7.608846 7.106901 7.844775 7.114807 5.661473 5.012299 6.424670 7.723541 2.606737 3.177689 7.605288 8.551123 3.110922 2.543711 8.289308 7.319990 0.000000 6.976022 8.288735 4.418310 7.372658 4.197842 5.449114 6.192050 7.787058 8.147656 7.543981 7.302117 6.796617 7.093444 5.225893 6.519831 7.042397 2.811024 4.791273 7.071923 2.199612 7.358460 1.106037 8.534873 8.745492 8.226467 9.193343 8.566978 6.996586 6.377671 7.942334 8.376071 3.159828 2.614451 6.817542 8.059190 2.546198 3.109830 7.794738 6.517162 1.789851 0.000000 6.335162 8.550204 5.302584 7.360649 4.703717 5.447308 6.700278 7.513479 8.087994 6.965025 7.207872 6.684531 6.628741 5.444016 6.693582 7.347199 3.511263 5.441556 7.668196 2.194425 7.709074 1.104382 8.973577 8.428406 8.391194 9.058273 7.878720 6.244980 6.472453 7.889650 8.325278 3.808141 3.812364 7.640585 8.655931 2.532306 2.529491 7.930290 6.819935 1.784595 1.785124 0.000000 12.231044 5.266492 4.298479 7.765025 6.124806 8.233251 4.201763 10.152844 11.016602 10.896653 11.415357 8.681535 11.527261 6.854153 6.482546 5.224164 7.013582 4.727826 2.813553 7.373730 2.198977 8.550481 1.106098 10.359133 10.602999 11.963444 11.783770 10.371247 10.725924 12.414355 8.077445 7.985637 6.723790 2.614233 3.174931 6.564058 7.830677 3.109742 2.541690 9.398841 8.373014 8.994780 0.000000 12.267334 4.378025 5.177605 7.255168 6.481056 8.205716 4.192958 9.760960 10.701486 10.625548 11.325831 8.371207 11.444423 6.867982 6.150262 4.755860 7.636280 5.180121 2.808279 8.059930 2.199293 9.407293 1.106218 9.779086 10.277769 11.548507 11.410109 10.157391 10.773282 12.351160 7.347515 8.514554 7.553411 3.165957 2.608652 7.347058 8.310765 2.546736 3.109856 10.172439 9.402455 9.865765 1.789205 0.000000 12.324057 5.318888 5.168284 7.826215 6.639110 8.485519 4.704942 10.195061 11.264378 10.828346 11.728095 8.795752 11.641975 7.179371 6.678538 5.444940 7.599348 5.373335 3.512486 7.690345 2.195990 8.948155 1.104688 10.287279 10.983862 12.152555 11.616202 10.199053 11.156783 12.784135 8.033218 8.592754 7.527229 3.813383 3.810858 6.808323 7.946098 2.530155 2.534774 9.836998 8.943460 9.227512 1.785376 1.785848 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4205021 0.1458327 0.1158321</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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 16653 NPrTT= 84804 LenC2= 14161 LenP2D= 43830.</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= 274 RedAO= T EigKep= 9.95D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45.</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">-1065.67593708630</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.34879322777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.327143858533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.04686204365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.698068815881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.13238175637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085519712723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.24006705184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107685295472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25580796817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015740916322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25822276383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002414795666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25838396996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161206131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25842306778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039097816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25852940245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106334670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853106614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001663693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853018875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000877393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853269366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002504908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853284394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853284843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853284870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853284876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25853284872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1066.25853285</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">1.062703081291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.451730617895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.340220348592e+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=      247156 IEndB=      247156 NGot=   402653184 MDV=   402498019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402498019 LenY=   402422502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.74001736e-01 -1.23241393e+00 3.37932465e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026120732 0.032320662 -0.024561926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029150349 -0.055107691 -0.007565626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022295011 0.025298420 0.005437212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010501067 -0.019246755 -0.003828642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004061483 -0.014939050 0.005862183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006192386 0.037109465 0.005735363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007616503 0.007383232 0.008727748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022564762 -0.014495595 -0.001018972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002466505 -0.003214628 0.018034469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010124917 0.000966710 0.007788837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003487498 -0.011527445 0.003022840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045606196 -0.035488179 -0.010860329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589981 0.002173615 0.004218915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013152537 0.032118677 0.005340127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021268054 -0.003962479 0.000274219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024008096 0.040540281 0.005362627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004133483 0.008935351 -0.000537797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023511765 -0.026085498 -0.005816776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010480464 0.000842330 -0.001447297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002318453 0.003002365 -0.003830515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866808 0.000559484 -0.004627074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001101335 0.003278017 -0.001416736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349272 -0.000170139 -0.001876669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004079152 -0.005932430 0.000497889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004244876 -0.003135457 0.003339315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002923879 -0.005321326 0.000569250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619910 -0.004540314 -0.005949600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744456 0.001339086 -0.007106219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114158 0.006492188 0.002309919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005368250 0.006588635 0.002684789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037488 -0.006490539 -0.001080295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005172653 -0.003683654 -0.000335555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005607192 0.001264341 0.002179950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595547 0.005766195 0.002118335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003167963 -0.006093451 0.000278591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006761019 -0.001396662 -0.000677307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004120589 -0.005237577 -0.002418575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004669033 -0.004921092 -0.002133500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002510215 0.006538002 0.000015127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006812372 0.001185639 0.003039955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003722962 0.004984791 0.004107954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001321531 0.004574790 -0.004765440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004552973 0.004142451 0.004081905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002530692 -0.006618434 0.002248657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004294304 0.000203669 -0.005421326</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055107691</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012569397</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">-1066.27985660489</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987506597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018461085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987483749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987517393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987521395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987522369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987522427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987522434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27987522435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1066.27987522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.061238593696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.413425622737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.322032555032e+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=      247156 IEndB=      247156 NGot=   402653184 MDV=   402498019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402498019 LenY=   402422502</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="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-18.762557 -18.748842 -18.746045 -14.084714 -14.068021 -14.059250 -14.018440 -10.042764 -10.022735 -9.998253 -9.996977 -9.991592 -9.960883 -9.950758 -9.938799 -9.928466 -9.925142 -9.921950 -9.911977 -9.897267 -9.891772 -9.885067 -9.881607 -0.988892 -0.969795 -0.959376 -0.954295 -0.896846 -0.860682 -0.830632 -0.791072 -0.738654 -0.709831 -0.705368 -0.678612 -0.655206 -0.642756 -0.635240 -0.604931 -0.596416 -0.580596 -0.562370 -0.542315 -0.532244 -0.519001 -0.499399 -0.491865 -0.480235 -0.450281 -0.448894 -0.435372 -0.425071 -0.416850 -0.413576 -0.412124 -0.406273 -0.397086 -0.388350 -0.388206 -0.375202 -0.369547 -0.364663 -0.358782 -0.352098 -0.349666 -0.342538 -0.336276 -0.335214 -0.333658 -0.325463 -0.324210 -0.319061 -0.311110 -0.304192 -0.301801 -0.297689 -0.289087 -0.284506 -0.258246 -0.255240 -0.239672 -0.230772 -0.216567 -0.205528 -0.201050 -0.078516 -0.069524 -0.032401 -0.021410 0.035042 0.064657 0.067664 0.071139 0.075475 0.079084 0.088332 0.092547 0.098018 0.106553 0.108968 0.113955 0.115018 0.122246 0.122742 0.125839 0.131484 0.141145 0.145074 0.150580 0.152389 0.155091 0.162733 0.165690 0.167636 0.171133 0.178134 0.180281 0.186399 0.188601 0.189860 0.194987 0.199431 0.203256 0.205262 0.208297 0.214616 0.216831 0.220709 0.221678 0.225483 0.235285 0.242868 0.253877 0.261373 0.264814 0.270518 0.272649 0.275065 0.281440 0.287376 0.287795 0.291791 0.302916 0.310637 0.316010 0.319370 0.325699 0.327710 0.329846 0.334593 0.344044 0.353381 0.365226 0.366871 0.370107 0.378195 0.379887 0.388204 0.391746 0.396207 0.403200 0.408721 0.416546 0.417728 0.425662 0.437050 0.441206 0.446913 0.450521 0.455462 0.468300 0.472893 0.482216 0.499760 0.501711 0.512643 0.522992 0.531324 0.534653 0.540680 0.557298 0.571366 0.579216 0.598282 0.617378 0.627131 0.632595 0.650653 0.674412 0.695690 0.712542 0.723481 0.735161 0.756377 0.778874 0.788284 0.795206 0.802405 0.812913 0.830129 0.838823 0.852447 0.867474 0.868504 0.878198 0.883469 0.896268 0.905607 0.926560 0.928828 0.932096 0.956056 0.958982 0.989977 0.993983 1.005755 1.014528 1.023526 1.040981 1.049757 1.053916 1.059719 1.069055 1.081451 1.092894 1.100341 1.103698 1.117901 1.128632 1.137117 1.140842 1.147119 1.177340 1.189552 1.210086 1.215830 1.228004 1.240450 1.263044 1.292430 1.335150 1.344066 1.364969 1.421489 1.447058 1.526008 1.532108 1.567031 1.673936 1.719276 1.728055 22.338996 22.395206 22.425311 22.467838 22.511951 22.519848 22.571610 22.589123 22.598819 22.608235 22.611807 22.640868 22.653551 22.658511 22.662637 22.702493 31.456648 31.493460 31.521952 31.569332 41.536948 41.561178 41.565629</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="274">29.116819 29.117598 29.117309 22.044105 22.044456 22.045339 22.046096 15.958640 15.955900 15.955172 15.957247 15.952384 15.951007 15.957677 15.958085 15.957898 15.957896 15.955371 15.955616 15.958244 15.958301 15.957663 15.957720 2.062540 2.020574 2.659788 2.497022 2.195284 2.172506 2.093083 1.427401 1.610767 1.575046 1.461079 1.503530 1.540255 1.644704 1.641927 1.691646 1.666511 1.697154 1.478915 1.399986 1.368031 1.539427 1.526081 1.345082 1.478223 1.307107 1.243956 1.360122 1.638018 1.525871 1.239682 1.224884 1.004534 1.268331 1.260182 1.212690 2.250736 1.443259 2.144541 1.187718 1.446054 1.912351 1.210390 1.317251 1.249656 1.311561 1.306700 1.435454 1.405753 1.342832 1.693899 1.215996 1.354057 1.169185 1.130504 1.948484 1.739648 2.288827 2.077468 2.437177 2.221508 1.959805 2.022328 1.970256 2.205435 2.106774 1.427670 1.331430 1.713801 2.108499 1.469314 1.391761 1.243333 1.499093 1.239515 1.254338 1.316449 1.199816 1.423843 1.134304 1.598940 1.301001 1.657605 1.389887 1.442981 1.851306 1.455131 1.342798 1.347434 1.399363 1.556211 1.322575 1.006550 0.944160 1.281312 1.471006 1.410016 1.262580 1.551130 1.547748 1.511583 1.616105 1.550295 1.605351 1.385202 1.309345 1.429434 1.879343 1.594788 1.547902 1.636444 1.564803 1.486571 1.443443 1.356374 1.418252 1.539856 1.720989 1.679449 1.825182 1.564655 1.644740 1.442344 1.922352 1.561361 1.707442 1.897216 1.506221 1.873594 2.415615 1.569711 1.844206 2.337213 2.218168 2.264170 2.166515 2.068497 1.979030 2.248760 2.101202 2.351893 2.494989 2.216873 2.179415 2.134695 2.011293 2.261091 2.553924 2.409107 2.485276 2.240275 2.227546 2.800208 2.210114 2.310865 2.504036 2.706037 1.893312 2.332855 2.066920 1.907515 2.358019 2.117993 2.156947 2.231235 2.004484 2.343869 2.394275 2.306094 2.405683 2.412104 2.576953 2.818784 2.631065 2.655175 2.762018 2.598149 2.689290 2.872255 2.956466 2.910179 2.744737 2.714693 2.865363 2.854871 2.817576 2.798716 2.888618 2.936450 2.924049 3.076866 2.904325 2.872344 2.875400 2.950895 2.891541 2.822051 2.522879 2.515648 2.737400 2.707283 2.621490 2.721258 2.738068 2.588671 2.618762 2.730875 2.651429 2.744973 2.877222 2.832481 2.787530 2.834316 2.804648 2.706248 2.921134 2.891454 3.201863 2.823530 2.955697 3.410039 3.661145 3.754554 4.013762 3.982124 5.110601 5.176433 5.154129 57.406954 57.407033 57.408071 57.405466 57.413264 57.413308 57.405705 57.401050 57.402510 57.398447 57.399890 57.376746 57.379943 57.379348 57.375703 57.396437 80.071924 80.074057 80.072408 80.069655 105.844264 105.842816 105.842842</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.061238593696D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9126.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T08:36:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.163159 -0.233321 -0.232752 -0.384865 -0.174944 -0.022118 -0.220606 -0.223693 -0.464099 -0.534094 -0.528550 0.164638 0.121412 0.086421 0.021445 0.105046 -0.349818 0.184511 -0.328274 -0.375963 -0.377450 -0.691845 -0.695954 0.233251 0.245100 0.232658 0.266462 0.267724 0.283304 0.256753 0.335236 0.233552 0.242386 0.244919 0.240958 0.231489 0.228739 0.231091 0.231894 0.215937 0.216117 0.225159 0.216942 0.215754 0.222609</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-14.05925 -14.01844 -10.04276 -10.02273 -9.99825 -9.99698 -9.99159 -9.96088 -9.95076 -9.93880 -9.92847 -9.92514 -9.92195 -9.91198 -9.89727 -9.89177 -9.88507 -9.88161 -0.98889 -0.96980 -0.95938 -0.95430 -0.89685 -0.86068 -0.83063 -0.79107 -0.73865 -0.70983 -0.70537 -0.67861 -0.65521 -0.64276 -0.63524 -0.60493 -0.59642 -0.58060 -0.56237 -0.54232 -0.53224 -0.51900 -0.49940 -0.49186 -0.48024 -0.45028 -0.44889 -0.43537 -0.42507 -0.41685 -0.41358 -0.41212 -0.40627 -0.39709 -0.38835 -0.38821 -0.37520 -0.36955 -0.36466 -0.35878 -0.35210 -0.34967 -0.34254 -0.33628 -0.33521 -0.33366 -0.32546 -0.32421 -0.31906 -0.31111 -0.30419 -0.30180 -0.29769 -0.28909 -0.28451 -0.25825 -0.25524 -0.23967 -0.23077 -0.21657 -0.20553 -0.20105</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.07852 -0.06952 -0.03240 -0.02141 0.03504 0.06466 0.06766 0.07114 0.07547 0.07908 0.08833 0.09255 0.09802 0.10655 0.10897 0.11395 0.11502 0.12225 0.12274 0.12584 0.13148 0.14114 0.14507 0.15058 0.15239 0.15509 0.16273 0.16569 0.16764 0.17113 0.17813 0.18028 0.18640 0.18860 0.18986 0.19499 0.19943 0.20326 0.20526 0.20830 0.21462 0.21683 0.22071 0.22168 0.22548 0.23529 0.24287 0.25388 0.26137 0.26481 0.27052 0.27265 0.27507 0.28144 0.28738 0.28780 0.29179 0.30292 0.31064 0.31601 0.31937 0.32570 0.32771 0.32985 0.33459 0.34404 0.35338 0.36523 0.36687 0.37011 0.37820 0.37989 0.38820 0.39175 0.39621 0.40320 0.40872 0.41655 0.41773 0.42566 0.43705 0.44121 0.44691 0.45052 0.45546 0.46830 0.47289 0.48222 0.49976 0.50171 0.51264 0.52299 0.53132 0.53465 0.54068 0.55730 0.57137 0.57922 0.59828 0.61738 0.62713 0.63259 0.65065 0.67441 0.69569 0.71254 0.72348 0.73516 0.75638 0.77887 0.78828 0.79521 0.80241 0.81291 0.83013 0.83882 0.85245 0.86747 0.86850 0.87820 0.88347 0.89627 0.90561 0.92656 0.92883 0.93210 0.95606 0.95898 0.98998 0.99398 1.00576 1.01453 1.02353 1.04098 1.04976 1.05392 1.05972 1.06905 1.08145 1.09289 1.10034 1.10370 1.11790 1.12863 1.13712 1.14084 1.14712 1.17734 1.18955 1.21009 1.21583 1.22800 1.24045 1.26304 1.29243 1.33515 1.34407 1.36497 1.42149 1.44706 1.52601 1.53211 1.56703 1.67394 1.71928 1.72805 22.33900 22.39521 22.42531 22.46784 22.51195 22.51985 22.57161 22.58912 22.59882 22.60823 22.61181 22.64087 22.65355 22.65851 22.66264 22.70249 31.45665 31.49346 31.52195 31.56933 41.53695 41.56118 41.56563</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="274">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   N  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="274">1.13254 0.85913 0.98054 0.84889 1.00329 1.05317 1.31142 0.31401 0.26669 0.41424 1.13252 0.85917 0.97244 0.86662 1.27008 1.05361 1.05020 0.41191 0.25351 0.39185 1.13251 0.85919 0.97088 0.86253 1.18382 1.13281 1.06742 0.33924 0.31385 0.39976 1.15916 0.83104 0.83211 0.74432 0.97709 1.01505 1.12540 0.10654 0.18876 0.43590 1.15915 0.83102 0.82047 0.72779 0.96005 0.98141 1.15755 0.02865 0.10779 0.40935 1.15975 0.83027 0.88050 0.77176 0.96556 1.04489 0.91498 0.04725 0.16559 0.30468 1.15927 0.83094 0.82511 0.74092 0.97623 0.95282 1.13234 0.14346 0.03659 0.43348 1.17429 0.81407 0.71914 0.64721 0.85054 0.91616 0.86767 0.05008 0.15593 0.05412 1.17432 0.81422 0.72515 0.64198 0.89874 0.87966 0.87017 0.17544 0.11403 0.14419 1.17427 0.81414 0.72762 0.65619 0.89739 0.88219 0.90006 0.18855 0.11485 0.16419 1.17424 0.81421 0.72655 0.64156 0.93560 0.87355 0.87958 0.23584 0.10540 0.13173 1.17442 0.81403 0.77470 0.32275 0.89334 0.83022 0.81207 -0.16946 0.09492 0.21598 1.17476 0.81389 0.80126 0.34588 0.70456 0.80177 0.90980 0.13984 0.07594 0.08057 1.17424 0.81400 0.76455 0.30618 0.86844 0.89253 0.84498 -0.02341 0.07200 0.20085 1.17412 0.81402 0.74419 0.33342 0.87530 0.86676 0.91721 -0.04144 0.02262 0.23318 1.17446 0.81390 0.78219 0.22720 0.89721 0.84156 0.77499 0.13887 0.07287 0.17043 1.17433 0.81420 0.73714 0.64458 0.95429 0.75414 0.92447 0.14013 0.05026 0.13188 1.17442 0.81433 0.78476 0.17165 0.84961 0.85417 0.80134 0.10564 0.08374 0.16608 1.17433 0.81419 0.73708 0.63702 0.72664 0.98412 0.92267 0.02384 0.15276 0.13120 1.17429 0.81428 0.72675 0.60445 0.92852 0.86827 0.86237 0.18651 0.07374 0.11995 1.17429 0.81429 0.72685 0.60305 0.86307 0.93358 0.86187 0.06367 0.19974 0.11980 1.17425 0.81438 0.72416 0.68781 0.91408 0.86909 0.92176 0.21163 0.14189 0.22627 1.17425 0.81438 0.72423 0.68746 0.86350 0.91924 0.92091 0.13232 0.22598 0.22791 0.51619 0.24782 0.51370 0.24855 0.51408 0.25710 0.50573 0.23824 0.50613 0.22957 0.50231 0.22423 0.50811 0.23691 0.48360 0.18096 0.51112 0.26323 0.50868 0.24930 0.50943 0.25222 0.50895 0.25243 0.51253 0.26059 0.51323 0.26581 0.51340 0.26494 0.51290 0.25806 0.51013 0.27343 0.51029 0.27452 0.51034 0.26629 0.51040 0.27350 0.51039 0.27495 0.51060 0.26892</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.183937 -0.261914 -0.262002 -0.415374 -0.183230 -0.085228 -0.231165 -0.249199 -0.437900 -0.519461 -0.518271 0.237043 0.151724 0.085627 0.060602 0.106328 -0.325419 0.194250 -0.303837 -0.359134 -0.360201 -0.685319 -0.690191 0.235996 0.237749 0.228822 0.256031 0.264302 0.273455 0.254977 0.335446 0.225655 0.242019 0.238349 0.238625 0.226879 0.220964 0.221662 0.229046 0.216442 0.215191 0.223372 0.216095 0.214653 0.220479</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.23166676e-01 -1.31674580e+00 1.50196555e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0923 -3.3468 0.3818</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9654</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1081 -138.3418 -134.0646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.0894 -8.0708 1.5385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2700 2.4964 6.7736 20.0894 -8.0708 1.5385</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.0134 -8.9666 2.2142 -54.5508 -111.2445 29.9051 -9.4134 -6.7607 -2.6127 -21.3802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9195.9298 -2903.2149 -574.6803 420.9425 -136.0220 180.6420 57.5160 97.3740 52.8219 -2126.5062 -1530.2672 -576.4099 65.4814 23.4219 20.6381</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1066.2798752</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.821E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.172E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.8919821,1.856002,5.0359801,14.9359843,-6.0004272,1.1438127</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H22N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8231667 -1.3167458 0.1501966</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.31921773"
                        y3="1.22639511"
                        z3="-0.74345846">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014170 0.000011965 -0.000012018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013868 -0.000011060 0.000026808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005937 0.000011938 0.000003780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001374 -0.000024229 0.000006746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000016921 -0.000012354 0.000009407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000895 0.000015573 0.000008201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017536 0.000020708 0.000018727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012006 -0.000040842 0.000028716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017074 -0.000007048 -0.000013298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012880 0.000018836 -0.000003562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006182 -0.000013378 0.000000817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024948 0.000000013 -0.000003229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017740 -0.000002735 0.000000666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016534 0.000002018 0.000022397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026342 0.000017714 -0.000029352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000040894 -0.000008066 -0.000056635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014595 0.000008251 -0.000006315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010072 -0.000012430 -0.000008390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002287 0.000005291 -0.000007071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002588 0.000007726 0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006304 0.000003054 -0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006092 -0.000002668 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003287 0.000004900 0.000003804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001998 0.000009506 -0.000002812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003017 -0.000002056 0.000002990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002066 0.000003326 -0.000004422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001960 -0.000001357 -0.000005050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003523 -0.000001445 -0.000007377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001023 0.000002075 0.000002260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000223 -0.000000562 0.000012369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001701 -0.000005156 0.000010062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006558 -0.000004392 -0.000004876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004403 0.000001517 0.000005259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001640 0.000002215 0.000002548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001737 -0.000004733 -0.000003433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001461 0.000000392 -0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003967 -0.000003711 0.000000457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001478 0.000001248 -0.000001437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000127 0.000002955 -0.000000359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001993 0.000000241 0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000412 0.000001192 0.000003791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000045 0.000001129 -0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000630 0.000003478 0.000000688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001450 0.000000434 0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002073 0.000000525 -0.000003435</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.35937337"
                        y3="-2.80642225"
                        z3="0.00088126"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.06943506"
                        y3="1.81816998"
                        z3="0.68906937"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.6579027"
                        y3="-2.07248487"
                        z3="-0.08509929"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.85655685"
                        y3="1.0873548"
                        z3="0.47706455"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.38804689"
                        y3="0.06356014"
                        z3="0.16484445"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.69951166"
                        y3="-0.48341792"
                        z3="0.36736572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.17905177"
                        y3="-1.71229766"
                        z3="-0.19769338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.98447323"
                        y3="-1.58861539"
                        z3="1.15149297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.99157006"
                        y3="-0.82251639"
                        z3="-1.18125003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.49373154"
                        y3="-0.13012051"
                        z3="1.17107174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76225641"
                        y3="-1.23223337"
                        z3="-0.04593281"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.6884989"
                        y3="0.23779877"
                        z3="-0.30608317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.00123072"
                        y3="0.0205374"
                        z3="0.26102768"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.48256425"
                        y3="-1.28648912"
                        z3="0.11121869"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.87588984"
                        y3="-1.64002822"
                        z3="0.14419338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.34096468"
                        y3="2.47432824"
                        z3="0.60333699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.25546878"
                        y3="0.8657673"
                        z3="0.51827959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1731538"
                        y3="-0.69914744"
                        z3="0.40071215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.22883151"
                        y3="3.19158282"
                        z3="-0.76025617"/>
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                        id="a21"
                        x3="4.82421941"
                        y3="-0.50611888"
                        z3="-0.98670413"/>
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                        id="a22"
                        x3="-0.32276801"
                        y3="4.62259021"
                        z3="-0.59102386"/>
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                        id="a23"
                        x3="6.34696997"
                        y3="-0.74821514"
                        z3="-0.92436184"/>
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                        id="a24"
                        x3="-3.1545059"
                        y3="-2.76547525"
                        z3="-0.53285065"/>
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                        id="a25"
                        x3="-3.36657171"
                        y3="-1.84463978"
                        z3="2.02830799"/>
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                        id="a26"
                        x3="-4.83656868"
                        y3="-2.2934934"
                        z3="1.12007442"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.77650659"
                        y3="-1.41770884"
                        z3="-1.68795802"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.38553394"
                        y3="-0.33815996"
                        z3="-1.9640197"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.72137404"
                        y3="0.55181526"
                        z3="1.57551615"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.42088729"
                        y3="0.02810422"
                        z3="1.74660706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.64796989"
                        y3="-3.08148426"
                        z3="-0.23507421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.65034636"
                        y3="2.4116524"
                        z3="1.0849254"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.03696872"
                        y3="3.02038629"
                        z3="1.26209704"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59788499"
                        y3="0.01801556"
                        z3="1.12255602"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.33440784"
                        y3="-1.73104007"
                        z3="0.755479"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.22916077"
                        y3="3.22377526"
                        z3="-1.23097577"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.43662888"
                        y3="2.60760243"
                        z3="-1.42388144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.35948655"
                        y3="-1.20879521"
                        z3="-1.70384565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.61938116"
                        y3="0.52163917"
                        z3="-1.33970735"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.33143103"
                        y3="4.61113374"
                        z3="-0.1371572"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.33638244"
                        y3="5.23146566"
                        z3="0.05559009"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.40030631"
                        y3="5.13275507"
                        z3="-1.56743573"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.83514335"
                        y3="-0.04041653"
                        z3="-0.22854529"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.57417187"
                        y3="-1.77501001"
                        z3="-0.58115503"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.80965172"
                        y3="-0.61529937"
                        z3="-1.9186425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1961999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131584</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H22N4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.31922"
                        y3="1.2264"
                        z3="-0.74346"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.35937"
                        y3="-2.80642"
                        z3="0.00088"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.06943"
                        y3="1.81817"
                        z3="0.68907"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.6579"
                        y3="-2.07248"
                        z3="-0.0851"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.85656"
                        y3="1.08736"
                        z3="0.47707"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.38805"
                        y3="0.06356"
                        z3="0.16484"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.69951"
                        y3="-0.48342"
                        z3="0.36737"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.17905"
                        y3="-1.7123"
                        z3="-0.19769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.98447"
                        y3="-1.58862"
                        z3="1.15149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.99157"
                        y3="-0.82252"
                        z3="-1.18125"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.49373"
                        y3="-0.13012"
                        z3="1.17107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76226"
                        y3="-1.23223"
                        z3="-0.04593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.6885"
                        y3="0.2378"
                        z3="-0.30608"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.00123"
                        y3="0.02054"
                        z3="0.26103"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.48256"
                        y3="-1.28649"
                        z3="0.11122"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.87589"
                        y3="-1.64003"
                        z3="0.14419"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.34097"
                        y3="2.47433"
                        z3="0.60334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.25547"
                        y3="0.86577"
                        z3="0.51828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.17315"
                        y3="-0.69915"
                        z3="0.40071"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.22883"
                        y3="3.19158"
                        z3="-0.76026"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.82422"
                        y3="-0.50612"
                        z3="-0.9867"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.32277"
                        y3="4.62259"
                        z3="-0.59102"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.34697"
                        y3="-0.74822"
                        z3="-0.92436"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.15451"
                        y3="-2.76548"
                        z3="-0.53285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36657"
                        y3="-1.84464"
                        z3="2.02831"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.83657"
                        y3="-2.29349"
                        z3="1.12007"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.77651"
                        y3="-1.41771"
                        z3="-1.68796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.38553"
                        y3="-0.33816"
                        z3="-1.96402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.72137"
                        y3="0.55182"
                        z3="1.57552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.42089"
                        y3="0.0281"
                        z3="1.74661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.64797"
                        y3="-3.08148"
                        z3="-0.23507"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.65035"
                        y3="2.41165"
                        z3="1.08493"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.03697"
                        y3="3.02039"
                        z3="1.2621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59788"
                        y3="0.01802"
                        z3="1.12256"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.33441"
                        y3="-1.73104"
                        z3="0.75548"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.22916"
                        y3="3.22378"
                        z3="-1.23098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.43663"
                        y3="2.6076"
                        z3="-1.42388"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.35949"
                        y3="-1.2088"
                        z3="-1.70385"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.61938"
                        y3="0.52164"
                        z3="-1.33971"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.33143"
                        y3="4.61113"
                        z3="-0.13716"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.33638"
                        y3="5.23147"
                        z3="0.05559"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.40031"
                        y3="5.13276"
                        z3="-1.56744"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.83514"
                        y3="-0.04042"
                        z3="-0.22855"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.57417"
                        y3="-1.77501"
                        z3="-0.58116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.80965"
                        y3="-0.6153"
                        z3="-1.91864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <formula concise="C 16 H 22 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1961999999998</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/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-21098.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=000131584-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">000131584</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000108 0.000028 0.100995 0.025682</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">-4.242224e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1963.8746304727</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.319218"
                                 y3="1.226395"
                                 z3="-0.743458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.359373"
                                 y3="-2.806422"
                                 z3="0.000881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.069435"
                                 y3="1.81817"
                                 z3="0.689069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.657903"
                                 y3="-2.072485"
                                 z3="-0.085099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.856557"
                                 y3="1.087355"
                                 z3="0.477065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.388047"
                                 y3="0.06356"
                                 z3="0.164844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.699512"
                                 y3="-0.483418"
                                 z3="0.367366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.179052"
                                 y3="-1.712298"
                                 z3="-0.197693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.984473"
                                 y3="-1.588615"
                                 z3="1.151493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.99157"
                                 y3="-0.822516"
                                 z3="-1.18125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.493732"
                                 y3="-0.130121"
                                 z3="1.171072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.762256"
                                 y3="-1.232233"
                                 z3="-0.045933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.688499"
                                 y3="0.237799"
                                 z3="-0.306083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.001231"
                                 y3="0.020537"
                                 z3="0.261028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.482564"
                                 y3="-1.286489"
                                 z3="0.111219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.87589"
                                 y3="-1.640028"
                                 z3="0.144193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.340965"
                                 y3="2.474328"
                                 z3="0.603337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.255469"
                                 y3="0.865767"
                                 z3="0.51828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.173154"
                                 y3="-0.699147"
                                 z3="0.400712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.228832"
                                 y3="3.191583"
                                 z3="-0.760256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.824219"
                                 y3="-0.506119"
                                 z3="-0.986704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.322768"
                                 y3="4.62259"
                                 z3="-0.591024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.34697"
                                 y3="-0.748215"
                                 z3="-0.924362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.154506"
                                 y3="-2.765475"
                                 z3="-0.532851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.366572"
                                 y3="-1.84464"
                                 z3="2.028308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.836569"
                                 y3="-2.293493"
                                 z3="1.120074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.776507"
                                 y3="-1.417709"
                                 z3="-1.687958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.385534"
                                 y3="-0.33816"
                                 z3="-1.96402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.721374"
                                 y3="0.551815"
                                 z3="1.575516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.420887"
                                 y3="0.028104"
                                 z3="1.746607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.64797"
                                 y3="-3.081484"
                                 z3="-0.235074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.650346"
                                 y3="2.411652"
                                 z3="1.084925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.036969"
                                 y3="3.020386"
                                 z3="1.262097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.597885"
                                 y3="0.018016"
                                 z3="1.122556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.334408"
                                 y3="-1.73104"
                                 z3="0.755479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.229161"
                                 y3="3.223775"
                                 z3="-1.230976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.436629"
                                 y3="2.607602"
                                 z3="-1.423881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.359487"
                                 y3="-1.208795"
                                 z3="-1.703846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.619381"
                                 y3="0.521639"
                                 z3="-1.339707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.331431"
                                 y3="4.611134"
                                 z3="-0.137157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.336382"
                                 y3="5.231466"
                                 z3="0.05559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.400306"
                                 y3="5.132755"
                                 z3="-1.567436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.835143"
                                 y3="-0.040417"
                                 z3="-0.228545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.574172"
                                 y3="-1.77501"
                                 z3="-0.581155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.809652"
                                 y3="-0.615299"
                                 z3="-1.918643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 22 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1961999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 8.705080 0.000000 8.530641 4.729127 0.000000 5.748383 3.106447 5.443306 0.000000 6.296761 4.200798 2.340057 3.548832 0.000000 4.198965 4.723011 4.818985 2.271183 2.486742 0.000000 8.273900 2.376206 2.353220 3.741937 2.424014 4.128963 0.000000 3.676151 5.648955 7.231469 2.549236 4.957771 2.548098 6.032160 0.000000 3.646459 6.561352 7.847142 3.581809 5.572364 3.231809 6.819969 1.576167 0.000000 2.480393 6.757795 7.767181 3.725226 5.468268 3.061933 6.876320 1.555404 2.455331 0.000000 2.487366 7.449630 7.824938 4.479322 5.530776 3.270365 7.246621 2.470867 1.544970 2.502997 0.000000 4.379883 4.412266 5.761113 1.388219 3.537258 1.365115 4.543007 1.503597 2.549330 2.535085 3.186960 0.000000 1.251569 7.683359 7.979564 4.651016 5.664160 3.338430 7.453616 2.468412 2.440485 1.541394 1.534694 3.285053 0.000000 5.544734 3.692130 3.583810 2.220757 1.385847 1.390813 2.749417 3.648519 4.387313 4.325935 4.586223 2.182857 4.726447 0.000000 6.380104 2.417599 4.082244 1.398927 2.430812 2.307530 2.371791 3.699212 4.596506 4.680131 5.217662 2.250968 5.407170 1.401719 0.000000 7.795761 1.270736 3.698726 2.580640 2.930608 3.681837 1.437326 5.067006 5.946524 6.070602 6.626189 3.665863 6.842528 2.508926 1.437858 0.000000 5.950535 5.685354 2.807569 4.705868 1.485084 2.998927 3.790341 5.528111 5.959647 5.729292 5.520849 4.310880 5.578944 2.501073 3.795520 4.415284 0.000000 7.687517 3.709915 1.264429 4.181522 1.416953 3.747487 1.428373 6.057479 6.735119 6.690605 6.853440 4.567500 7.020870 2.423487 2.817995 2.561841 2.502005 0.000000 9.753049 2.808963 2.763735 5.045907 3.767922 5.618213 1.489722 7.445770 8.240249 8.317484 8.719642 5.976016 8.939034 4.238272 3.748230 2.495692 4.979726 2.477962 0.000000 5.885839 6.410507 3.472151 5.380757 2.520472 3.640692 4.569620 5.998183 6.652595 5.839693 6.088215 4.903553 5.754238 3.339384 4.569133 5.184139 1.544802 3.339361 5.660680 0.000000 10.293206 3.513144 3.360030 5.772353 4.519305 6.343725 2.519603 8.132020 9.128896 8.823610 9.571916 6.692828 9.566006 5.011903 4.545809 3.355193 5.613454 3.278037 1.544690 5.902699 0.000000 6.043334 7.920508 4.583716 6.722522 3.876791 4.742458 6.010325 6.960163 7.417784 6.592242 6.564311 6.053776 6.194125 4.691297 6.004908 6.677951 2.545991 4.689518 7.036884 1.542946 7.276791 0.000000 11.833501 4.581836 4.464496 7.178182 5.956337 7.853396 3.878483 9.602218 10.571384 10.341998 11.058648 8.171013 11.096669 6.503521 5.979417 4.682702 6.985037 4.628880 2.546312 7.278774 1.543136 8.569835 0.000000 4.545917 5.539802 7.825620 2.629400 5.652686 3.407432 6.347259 1.105493 2.216046 2.212733 3.412033 2.127506 3.379972 4.281968 3.978757 5.199029 6.400373 6.599896 7.670453 6.854577 8.304862 7.912372 9.721145 0.000000 4.574579 6.149954 7.525419 3.443151 5.370081 3.320886 6.434985 2.237802 1.102794 3.425875 2.223717 2.692833 3.396090 4.234110 4.336198 5.574510 5.867696 6.421358 7.797993 6.787235 8.830119 7.612536 10.211430 2.729917 0.000000 4.011896 7.300498 8.921684 4.354599 6.652464 4.284912 7.786877 2.195828 1.106304 2.859001 2.190962 3.455032 2.909173 5.428921 5.506816 6.814431 7.057336 7.787174 9.177937 7.699350 10.048087 8.434125 11.473410 2.405050 1.785287 0.000000 2.859703 7.463343 8.813624 4.467750 6.534071 4.136266 7.809489 2.204435 2.952797 1.107761 3.148317 3.437493 2.158247 5.354471 5.559864 6.903665 6.825431 7.715597 9.218205 6.867286 9.669369 7.584475 11.169738 2.404503 3.997602 2.942048 0.000000 2.770693 6.554167 7.304469 3.738743 5.097678 2.946760 6.517994 2.247399 3.410101 1.102093 3.331694 2.667106 2.185910 4.066080 4.490894 5.815669 5.328058 6.279504 7.928180 5.193436 8.269426 5.989549 9.796462 2.827274 4.267145 3.929436 1.782258 0.000000 2.895825 7.122690 6.964519 4.362275 4.738233 2.769983 6.615067 2.926532 2.197830 3.092176 1.106864 3.106456 2.138773 3.981155 4.816287 6.179177 4.598237 6.077744 8.078901 5.294179 8.983950 5.728493 10.455191 3.971267 2.464529 3.089800 3.955072 3.665127 0.000000 2.765260 8.462538 8.741184 5.518481 6.491537 4.332093 8.252566 3.440222 2.243039 3.367321 1.102675 4.264649 2.189498 5.619579 6.265252 7.654629 6.363177 7.819009 9.715243 6.943435 10.616901 7.250147 12.092113 4.258696 2.794054 2.474628 3.781777 4.248007 1.786586 0.000000 6.374703 3.029100 6.219305 1.020132 4.488871 3.255603 4.280014 2.877924 3.909409 4.144617 5.047542 2.167288 5.229585 3.207323 2.149426 2.931127 5.705083 4.957650 5.415071 6.355782 6.094449 7.719146 7.405974 2.543866 3.747463 4.472328 4.682290 4.243741 5.091651 6.031363 0.000000 5.152299 6.120609 3.787571 4.634274 2.096190 2.627601 4.485295 5.004641 5.207972 5.172927 4.608649 3.974051 4.792413 2.611051 3.988463 4.866514 1.103881 3.339851 5.780257 2.187679 6.540328 2.793628 7.936273 5.974166 5.136524 6.297943 6.275196 4.933435 3.623656 5.373750 5.649508 0.000000 6.902302 6.106645 2.429939 5.533974 2.094142 3.978377 3.980105 6.504162 6.816891 6.784102 6.365739 5.256555 6.556139 3.328527 4.492333 4.865486 1.102980 2.584645 4.940907 2.184561 5.642394 2.801785 6.868702 7.366579 6.606567 7.921864 7.886445 6.422320 5.369721 7.133891 6.504872 1.802492 0.000000 10.163224 3.774459 2.400963 5.783765 3.944322 6.062233 2.103703 8.075753 8.731493 8.932679 9.092953 6.586341 9.398204 4.679114 4.434005 3.334001 4.942107 2.563346 1.102623 5.718840 2.185160 6.953509 2.799336 8.401652 8.229365 9.713496 9.891386 8.566726 8.348664 10.038194 6.242520 5.768435 4.659809 0.000000 10.207141 2.372051 3.768482 5.074084 4.485121 6.026270 2.092863 7.573702 8.329519 8.596409 8.981743 6.169310 9.296026 4.702156 3.930572 2.535008 5.801367 3.334915 1.103026 6.586761 2.185303 7.991932 2.799682 7.669008 7.806285 9.195439 9.438079 8.302608 8.413056 9.962063 5.256328 6.489854 5.805671 1.806478 0.000000 6.863561 6.257645 3.008140 5.737980 2.760530 4.334172 4.296500 6.698122 7.484466 6.605375 7.054783 5.496263 6.692547 3.741747 4.764596 5.095677 2.171467 3.110210 5.169025 1.106016 5.186157 2.185110 6.485575 7.454866 7.578425 8.529992 7.603963 5.875385 6.286777 7.956221 6.653701 3.091195 2.508728 5.211939 6.175658 0.000000 5.119608 6.257734 4.168962 4.872834 2.756279 3.146648 4.753772 5.261745 6.068607 4.945926 5.539765 4.289564 4.994381 3.117915 4.285486 5.084187 2.175322 3.748782 5.959348 1.106467 6.128858 2.183298 7.584737 6.086932 6.350168 7.060589 5.925150 4.203011 4.900224 6.445823 5.815808 2.525506 3.091336 6.207788 6.807071 1.786544 0.000000 10.026456 3.075543 4.068512 5.342331 4.722202 6.176167 2.751655 7.703998 8.827168 8.376304 9.370602 6.342315 9.268896 4.938405 4.281475 3.125614 5.919207 3.697099 2.173390 6.108682 1.106355 7.560882 2.183991 7.762382 8.603793 9.680834 9.138396 7.798144 8.896869 10.444676 5.544266 6.781099 6.141817 3.090380 2.514289 5.447038 6.135633 0.000000 9.981380 4.240378 2.863435 6.012757 4.216579 6.209887 2.758647 8.192083 9.202475 8.716670 9.475106 6.743531 9.369396 4.915639 4.742127 3.794932 5.088542 3.026321 2.172210 5.171198 1.105828 6.465536 2.183942 8.478765 8.984333 10.168111 9.600264 8.075128 8.835589 10.515507 6.476704 6.100903 5.083974 2.513332 3.089592 4.336698 5.470061 1.787329 0.000000 5.265596 8.286207 5.277397 6.717672 4.193039 4.557942 6.515942 6.588107 6.865576 6.139301 5.847316 5.859938 5.515841 4.795995 6.175292 7.031578 2.812682 5.227162 7.667388 2.199499 8.049847 1.106132 9.396816 7.608846 7.106902 7.844775 7.114807 5.661473 5.012300 6.424670 7.723541 2.606738 3.177689 7.605288 8.551123 3.110922 2.543712 8.289309 7.319990 0.000000 6.976022 8.288735 4.418310 7.372659 4.197842 5.449114 6.192050 7.787059 8.147656 7.543980 7.302117 6.796616 7.093444 5.225894 6.519831 7.042398 2.811024 4.791274 7.071923 2.199612 7.358460 1.106037 8.534873 8.745492 8.226467 9.193343 8.566979 6.996586 6.377671 7.942333 8.376071 3.159828 2.614451 6.817542 8.059190 2.546199 3.109830 7.794739 6.517162 1.789850 0.000000 6.335162 8.550203 5.302583 7.360650 4.703717 5.447308 6.700278 7.513480 8.087994 6.965025 7.207873 6.684531 6.628741 5.444016 6.693582 7.347199 3.511264 5.441557 7.668196 2.194425 7.709073 1.104383 8.973577 8.428406 8.391195 9.058272 7.878721 6.244980 6.472453 7.889650 8.325278 3.808141 3.812364 7.640584 8.655930 2.532306 2.529491 7.930290 6.819935 1.784595 1.785124 0.000000 12.231044 5.266492 4.298479 7.765025 6.124806 8.233251 4.201762 10.152844 11.016602 10.896653 11.415357 8.681535 11.527261 6.854153 6.482545 5.224163 7.013581 4.727825 2.813552 7.373729 2.198977 8.550480 1.106098 10.359133 10.602999 11.963444 11.783770 10.371247 10.725923 12.414354 8.077445 7.985637 6.723790 2.614233 3.174931 6.564058 7.830677 3.109742 2.541690 9.398841 8.373015 8.994780 0.000000 12.267335 4.378025 5.177605 7.255169 6.481056 8.205717 4.192957 9.760961 10.701486 10.625548 11.325831 8.371207 11.444423 6.867983 6.150262 4.755860 7.636279 5.180121 2.808279 8.059929 2.199293 9.407293 1.106219 9.779086 10.277769 11.548507 11.410109 10.157391 10.773282 12.351159 7.347515 8.514554 7.553411 3.165957 2.608652 7.347058 8.310764 2.546736 3.109856 10.172440 9.402456 9.865765 1.789204 0.000000 12.324057 5.318889 5.168284 7.826216 6.639110 8.485519 4.704942 10.195062 11.264378 10.828346 11.728096 8.795752 11.641976 7.179372 6.678539 5.444940 7.599348 5.373335 3.512486 7.690345 2.195991 8.948154 1.104688 10.287280 10.983863 12.152555 11.616202 10.199053 11.156783 12.784135 8.033218 8.592754 7.527229 3.813383 3.810858 6.808322 7.946098 2.530155 2.534775 9.836998 8.943460 9.227511 1.785377 1.785848 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H22N4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.370698"
                                 y3="1.127389"
                                 z3="0.803845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.352097"
                                 y3="-2.820425"
                                 z3="0.061143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.974274"
                                 y3="1.779853"
                                 z3="-0.841621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.673719"
                                 y3="-2.127967"
                                 z3="0.183403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.778306"
                                 y3="1.026426"
                                 z3="-0.548471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.442586"
                                 y3="-0.015786"
                                 z3="-0.141875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.647641"
                                 y3="-0.510782"
                                 z3="-0.412729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.197141"
                                 y3="-1.800401"
                                 z3="0.337174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.03374"
                                 y3="-1.747336"
                                 z3="-0.997588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.0018"
                                 y3="-0.880786"
                                 z3="1.299523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.566128"
                                 y3="-0.298729"
                                 z3="-1.068544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.791713"
                                 y3="-1.306567"
                                 z3="0.132955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.734268"
                                 y3="0.13012"
                                 z3="0.395391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.057703"
                                 y3="-0.042516"
                                 z3="-0.267356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.449704"
                                 y3="-1.334531"
                                 z3="-0.072281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.847351"
                                 y3="-1.668608"
                                 z3="-0.121386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.238374"
                                 y3="2.398857"
                                 z3="-0.722767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.179286"
                                 y3="0.823885"
                                 z3="-0.611622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.123404"
                                 y3="-0.706027"
                                 z3="-0.469958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.144871"
                                 y3="3.172956"
                                 z3="0.610816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.801569"
                                 y3="-0.443327"
                                 z3="0.892814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.432687"
                                 y3="4.586978"
                                 z3="0.392524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.326202"
                                 y3="-0.665448"
                                 z3="0.806653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.148743"
                                 y3="-2.837544"
                                 z3="0.716789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.431236"
                                 y3="-2.032089"
                                 z3="-1.876257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.873778"
                                 y3="-2.462657"
                                 z3="-0.916606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.766023"
                                 y3="-1.464896"
                                 z3="1.848988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.386452"
                                 y3="-0.354001"
                                 z3="2.046821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.813602"
                                 y3="0.376291"
                                 z3="-1.519322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.508026"
                                 y3="-0.179335"
                                 z3="-1.629316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.644675"
                                 y3="-3.12924"
                                 z3="0.376479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.762134"
                                 y3="2.30072"
                                 z3="-1.178733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.911139"
                                 y3="2.925967"
                                 z3="-1.419981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.520929"
                                 y3="-0.014729"
                                 z3="-1.231443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.293026"
                                 y3="-1.749873"
                                 z3="-0.783452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.154634"
                                 y3="3.240301"
                                 z3="1.057038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.496661"
                                 y3="2.608624"
                                 z3="1.313835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.363727"
                                 y3="-1.120947"
                                 z3="1.649879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.588404"
                                 y3="0.59567"
                                 z3="1.205707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.450738"
                                 y3="4.540956"
                                 z3="-0.037571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.202518"
                                 y3="5.176825"
                                 z3="-0.294436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.496832"
                                 y3="5.13789"
                                 z3="1.347533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.787863"
                                 y3="0.01856"
                                 z3="0.070138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.561922"
                                 y3="-1.702728"
                                 z3="0.502999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.808392"
                                 y3="-0.482654"
                                 z3="1.783595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 22 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1961999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4205021 0.1458327 0.1158321</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= 16653 NPrTT= 84804 LenC2= 14161 LenP2D= 43830.</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= 274 RedAO= T EigKep= 9.95D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 261 262 262 262 262 MxSgAt= 45 MxSgA2= 45.</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">-1065.70982553140</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.20598821134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.503837320065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.06692382219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.860935610856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.18595971455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119035892360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.25873609199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072776377439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27689550364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018159411650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27960977522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002714271580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27981077602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27986180435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051028333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27986611104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004306688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27988886392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022752886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989046280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001598876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27988852866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001934141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989166268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003134020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989181253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989181683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989181700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989181704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.27989181705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1066.27989182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.061238507107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.413425727886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.322032698489e+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=      247612 IEndB=      247612 NGot=   402653184 MDV=   402497563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402497563 LenY=   402422046</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652456 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= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.26D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.38D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 6.27D-01 7.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 4.37D-04 1.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.65D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.22D-12 1.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.33D-15 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 637 with 138 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 212.10 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">277.829 6.819 217.604 3.460 -5.699 140.869</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">436.992 25.290 440.326 16.764 -27.890 235.471</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">PT6877.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T09:05:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.76256 -18.74884 -18.74604 -14.08472 -14.06802 -14.05925 -14.01844 -10.04276 -10.02273 -9.99826 -9.99698 -9.99159 -9.96088 -9.95076 -9.93880 -9.92847 -9.92515 -9.92195 -9.91198 -9.89727 -9.89177 -9.88507 -9.88160 -0.98889 -0.96979 -0.95938 -0.95429 -0.89684 -0.86068 -0.83063 -0.79107 -0.73865 -0.70983 -0.70537 -0.67861 -0.65521 -0.64276 -0.63524 -0.60493 -0.59642 -0.58059 -0.56237 -0.54232 -0.53224 -0.51900 -0.49940 -0.49187 -0.48023 -0.45028 -0.44889 -0.43537 -0.42507 -0.41685 -0.41358 -0.41212 -0.40627 -0.39709 -0.38835 -0.38820 -0.37520 -0.36955 -0.36466 -0.35878 -0.35210 -0.34967 -0.34254 -0.33628 -0.33521 -0.33366 -0.32546 -0.32421 -0.31906 -0.31111 -0.30419 -0.30180 -0.29769 -0.28909 -0.28450 -0.25824 -0.25524 -0.23967 -0.23077 -0.21657 -0.20553 -0.20105</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.07852 -0.06952 -0.03240 -0.02141 0.03504 0.06466 0.06767 0.07114 0.07548 0.07908 0.08833 0.09255 0.09801 0.10656 0.10897 0.11396 0.11502 0.12225 0.12275 0.12584 0.13149 0.14114 0.14508 0.15058 0.15239 0.15509 0.16274 0.16569 0.16763 0.17113 0.17813 0.18028 0.18640 0.18860 0.18986 0.19499 0.19943 0.20326 0.20526 0.20830 0.21462 0.21684 0.22071 0.22168 0.22549 0.23528 0.24287 0.25388 0.26138 0.26481 0.27052 0.27265 0.27507 0.28144 0.28738 0.28780 0.29179 0.30292 0.31063 0.31601 0.31937 0.32570 0.32770 0.32985 0.33460 0.34403 0.35339 0.36523 0.36688 0.37011 0.37820 0.37988 0.38820 0.39174 0.39621 0.40320 0.40873 0.41653 0.41773 0.42565 0.43706 0.44121 0.44691 0.45050 0.45545 0.46832 0.47287 0.48222 0.49976 0.50172 0.51264 0.52299 0.53132 0.53466 0.54068 0.55730 0.57137 0.57922 0.59829 0.61736 0.62714 0.63260 0.65065 0.67441 0.69570 0.71254 0.72348 0.73516 0.75639 0.77887 0.78828 0.79521 0.80241 0.81291 0.83012 0.83882 0.85245 0.86747 0.86852 0.87819 0.88346 0.89627 0.90561 0.92656 0.92882 0.93209 0.95606 0.95898 0.98997 0.99398 1.00575 1.01454 1.02353 1.04098 1.04976 1.05392 1.05972 1.06905 1.08146 1.09289 1.10034 1.10370 1.11791 1.12863 1.13711 1.14084 1.14711 1.17734 1.18956 1.21009 1.21582 1.22802 1.24044 1.26303 1.29243 1.33515 1.34407 1.36497 1.42151 1.44707 1.52602 1.53210 1.56703 1.67394 1.71928 1.72805 22.33900 22.39521 22.42531 22.46784 22.51195 22.51985 22.57161 22.58912 22.59882 22.60824 22.61181 22.64087 22.65355 22.65851 22.66264 22.70250 31.45665 31.49346 31.52196 31.56934 41.53695 41.56118 41.56563</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.183941 -0.261865 -0.261998 -0.415363 -0.183339 -0.085152 -0.231123 -0.249168 -0.437922 -0.519506 -0.518242 0.236924 0.151752 0.085669 0.060640 0.106219 -0.325327 0.194247 -0.303940 -0.359207 -0.360136 -0.685357 -0.690149 0.236010 0.237768 0.228818 0.256055 0.264314 0.273437 0.254980 0.335447 0.225637 0.241999 0.238368 0.238662 0.226901 0.220967 0.221652 0.229038 0.216455 0.215202 0.223386 0.216080 0.214639 0.220471</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.183941 -0.261865 -0.261998 -0.079916 -0.183339 -0.085152 -0.231123 -0.013157 0.028664 0.000862 0.010175 0.236924 0.151752 0.085669 0.060640 0.106219 0.142309 0.194247 0.173090 0.088661 0.090553 -0.030314 -0.038960</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.05675545e-01 -1.33396173e+00 -7.46947367e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.77828578e+02 6.81864821e+00 2.17603656e+02 3.46004316e+00 -5.69861500e+00 1.40868730e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8593 -3.1233 -0.0008 0.0001 0.0002 9.3924 13.9097 24.4529 37.2320</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">12.9483 24.4525 37.1934 37.8320 49.1196 60.0574 75.2208 80.6740 84.4341 115.0679 131.9234 153.6482 162.0876 186.2144 222.0980 227.6086 229.4177 253.9738 269.3624 283.1625 297.7119 335.3128 349.6078 378.3570 388.8304 402.0767 410.7992 443.2396 458.3909 491.0040 541.8331 562.3598 574.9174 651.8156 661.1560 670.7872 673.8362 705.3394 708.7940 727.9998 729.8228 743.8561 745.6673 774.5984 780.0469 812.7442 857.0878 879.0157 886.8276 892.0213 897.6996 905.6473 949.2040 955.0936 986.9065 998.8030 1002.3285 1051.0992 1052.0493 1060.0941 1069.2859 1109.1559 1114.4265 1115.7036 1129.6172 1142.5175 1153.0423 1170.3335 1177.2670 1184.6174 1193.5745 1236.0244 1237.7578 1258.7001 1264.1798 1270.1253 1274.0023 1282.2065 1304.8026 1306.1102 1307.6638 1312.3576 1326.6930 1332.9153 1363.0374 1369.5884 1386.9006 1391.4426 1394.3845 1400.6210 1421.0427 1428.3767 1439.1926 1448.8987 1465.0739 1473.6344 1474.3598 1475.2461 1478.8751 1481.1623 1485.2878 1485.4667 1522.3476 1572.2555 1611.4478 1652.3934 1668.4128 2977.1347 2979.0521 2995.8997 2996.8417 3000.8461 3004.7692 3010.3669 3029.5294 3030.0572 3035.1134 3045.4044 3046.0879 3075.3717 3076.0482 3077.6888 3079.7602 3082.4906 3088.9786 3089.8179 3101.8581 3106.3544 3582.4945</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.9888 3.5317 3.6647 5.2162 4.7331 5.4393 2.2666 2.8452 1.6870 4.3821 4.9133 5.3048 3.6523 4.6695 1.1847 1.1425 2.3087 3.7538 3.1238 3.7338 2.4433 4.6194 3.0036 6.6814 5.8468 5.0088 6.0452 2.5687 4.1716 6.6424 5.7266 5.5527 3.6230 3.3392 3.8265 4.1429 1.5359 3.5530 4.3391 1.7042 6.9307 9.5483 1.1330 2.3686 2.8946 2.5647 1.3636 1.8800 1.5919 1.7753 2.4535 1.7445 2.8782 2.5604 2.9415 2.5744 2.2489 3.0675 2.9712 2.3846 2.9650 3.3937 2.2511 2.3072 1.5028 1.4866 2.6723 1.4372 1.9817 1.9964 2.1780 1.5276 2.9984 2.7945 1.4058 1.5647 1.4631 1.4571 1.3375 1.4035 1.4187 1.3022 1.8731 1.2811 1.3925 1.4406 3.6957 1.2265 1.2121 2.2513 1.1175 1.1162 1.1446 1.1227 1.9299 1.0623 1.0750 1.6645 1.0488 1.0543 1.0740 1.0732 4.6426 8.9521 10.2496 10.4983 12.1206 1.0357 1.0358 1.0596 1.0597 1.0665 1.0643 1.0630 1.0838 1.0592 1.0585 1.1008 1.1012 1.1019 1.1017 1.0997 1.0989 1.0989 1.0991 1.0995 1.1064 1.1067 1.0820</array>
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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1961999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,9,11,17,19,10,8,13,15,12,14,16,18,4,6,5,7,1,2,3/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1/rA:45O1O1O1NNN2NCCCCC3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s6s8;s1s10s11;s5s6;s4s14;s2s7s15;s5;s3s5s7;s7;s17;s19;s20;s21;s8;s9;s9;s10;s10;s11;s11;s4;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
