<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.79658"
                        y3="1.76782"
                        z3="1.05063"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.26045"
                        y3="0.54266"
                        z3="-0.66013"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.26677"
                        y3="3.86496"
                        z3="-0.13663"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.47933"
                        y3="-1.93692"
                        z3="-0.21786"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.88838"
                        y3="-0.26408"
                        z3="-0.58149"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.66526"
                        y3="-1.06199"
                        z3="-0.39171"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.21539"
                        y3="1.26783"
                        z3="0.15352"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.47677"
                        y3="0.96867"
                        z3="0.17276"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.70384"
                        y3="3.19458"
                        z3="2.01266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67688"
                        y3="-0.8185"
                        z3="-0.14301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8211"
                        y3="-2.03876"
                        z3="0.42428"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.88474"
                        y3="-3.25075"
                        z3="-0.62876"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.57332"
                        y3="-0.03375"
                        z3="-0.2856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.91544"
                        y3="0.81049"
                        z3="-0.44109"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.34536"
                        y3="-1.5990"
                        z3="-1.06482"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10516"
                        y3="0.53097"
                        z3="0.14573"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.07646"
                        y3="1.50739"
                        z3="0.32405"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7814"
                        y3="-1.78841"
                        z3="1.92731"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.3014"
                        y3="-4.02484"
                        z3="0.54909"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.52419"
                        y3="0.80745"
                        z3="0.95733"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.25469"
                        y3="-1.69083"
                        z3="-2.58523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.38425"
                        y3="2.97126"
                        z3="0.67388"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.53343"
                        y3="-1.34401"
                        z3="-0.08991"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.22322"
                        y3="-3.06008"
                        z3="0.22492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.09638"
                        y3="-3.07118"
                        z3="-1.3998"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.68894"
                        y3="-3.83637"
                        z3="-1.12887"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.69552"
                        y3="0.65011"
                        z3="-1.21783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44788"
                        y3="1.80545"
                        z3="-0.65226"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.39113"
                        y3="-1.75688"
                        z3="-0.71871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.72232"
                        y3="-2.39869"
                        z3="-0.59441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.13166"
                        y3="-2.50392"
                        z3="2.4460"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.41804"
                        y3="-0.78483"
                        z3="2.18318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.78655"
                        y3="-1.87856"
                        z3="2.36071"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.5005"
                        y3="-3.45265"
                        z3="1.03782"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.05416"
                        y3="-4.25282"
                        z3="1.31162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.13258"
                        y3="-4.97473"
                        z3="0.21609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.29819"
                        y3="1.57987"
                        z3="1.04616"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.97955"
                        y3="-0.15388"
                        z3="1.21651"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.76237"
                        y3="1.02879"
                        z3="1.72001"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.60803"
                        y3="-2.66518"
                        z3="-2.94186"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.84873"
                        y3="-0.91767"
                        z3="-3.08609"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.21636"
                        y3="-1.57276"
                        z3="-2.92877"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.13636"
                        y3="2.45385"
                        z3="2.55235"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.0258"
                        y3="4.12352"
                        z3="2.26123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C13H22N6O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.17749999999984</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/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/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-18946.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=000254411.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254411</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 14 14 14 14 14 14 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="44">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="44">0 0 0 2 2 2 2 2 2 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 12 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 8 22 10 11 12 13 14 15 10 13 13 17 16 22 43 44 16 18 23 24 19 25 26 20 27 28 21 29 30 17 22 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2295 1.2204 1.2122 1.3785 1.491 1.4995 1.3675 1.4931 1.4915 1.3865 1.3759 1.4195 1.3249 1.44 1.3944 1.0134 1.0141 1.4449 1.5243 1.12 1.1156 1.5254 1.1173 1.1135 1.5252 1.1125 1.1194 1.5259 1.1128 1.1176 1.4295 1.5362 1.0969 1.0976 1.0983 1.0997 1.0955 1.0961 1.0971 1.0948 1.1005 1.0961 1.0961 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 11 13 13 14 10 13 1 1 2 22 22 43 4 4 6 4 4 4 18 18 23 4 4 4 19 19 25 5 5 6 5 5 5 20 20 27 5 5 5 21 21 29 8 8 10 7 7 16 11 11 11 31 31 32 12 12 12 34 34 35 14 14 14 37 37 38 15 15 15 40 40 41 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 12 12 14 15 15 13 17 2 16 16 43 44 44 6 16 16 18 23 24 23 24 24 19 25 26 25 26 26 6 7 7 20 27 28 27 28 28 21 29 30 29 30 30 10 17 17 16 22 22 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">123.7708 119.6633 114.5199 121.329 121.0331 117.6369 119.5889 116.8376 123.1725 117.3062 119.5212 119.4761 117.0527 113.7984 114.2834 126.5849 119.1275 112.9561 109.4055 108.0563 111.5536 109.6311 104.8683 112.6243 109.1527 107.3078 110.1574 110.8618 106.5107 119.4798 117.6363 122.8657 111.06 108.2366 109.5493 111.1015 109.9647 106.8165 111.012 108.3088 109.4651 110.9295 110.073 106.9455 124.7461 118.3907 116.7157 124.2023 113.388 122.3519 111.9986 112.8723 110.5966 106.8647 107.5756 106.6208 110.9762 112.3523 110.8909 107.4586 107.2903 107.6483 110.7582 112.6319 111.0228 107.7948 106.8979 107.486 111.0113 112.3734 111.1503 107.6759 107.3425 107.0451 123.0994 122.0633 114.6556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 13 13 10 10 17 17 13 13 1 1 2 2 43 43 44 44 4 4 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 10 10 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 13 13 13 13 17 17 16 16 16 16 22 22 22 22 16 16 16 16 18 18 18 18 18 18 18 18 18 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 17 17 17 17 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 16 6 16 18 23 24 18 23 24 19 25 26 19 25 26 6 7 6 7 20 27 28 20 27 28 21 29 30 21 29 30 4 16 5 7 5 6 16 22 10 17 10 17 3 17 3 17 8 17 8 17 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7 22 7 22 3 9 3 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">159.0767 -21.6708 -3.7463 175.5062 -56.8327 68.0715 -178.2887 106.7841 -128.3116 -14.6719 86.9123 -35.7679 -150.8137 -77.4337 159.8861 44.8403 -178.1361 0.3577 2.2406 -179.2656 89.9234 -147.8635 -31.7444 -90.4409 31.7722 147.8912 88.8352 -149.1482 -32.8808 -90.8016 31.215 147.4824 -177.0435 3.6436 -177.4857 4.103 174.2974 -7.2637 2.5901 -174.6946 140.7469 -43.8214 -39.3523 136.0794 156.2637 -28.5499 12.2545 -172.5591 -11.5093 172.9897 167.7107 -7.7903 -59.6845 60.9806 -179.6673 176.5867 -62.7482 56.604 60.8773 -178.4576 -59.1054 -60.3603 59.9751 -179.5064 61.7543 -177.9102 -57.3918 179.3915 -60.273 60.2454 178.3797 57.575 -63.021 57.8463 -62.9584 176.4456 -60.1955 178.9998 58.4038 178.9478 58.2947 -61.6477 58.4711 -62.1819 177.8756 -59.6922 179.6547 59.7123 -171.1102 5.9395 4.6882 -178.2621 70.6309 -104.6109 -106.7108 78.0473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">227</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13800 LenP2D= 43248.</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= 264 RedAO= T EigKep= 1.20D-03 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 29 out of a maximum of 227</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00211 0.00346 0.00418 0.00423 0.00433 0.00443 0.00473 0.00478 0.00831 0.00897 0.01000 0.01115 0.01513 0.01675 0.01825 0.01882 0.02055 0.02103 0.02391 0.02816 0.03087 0.03304 0.03957 0.04041 0.04125 0.04134 0.04765 0.05301 0.05346 0.05372 0.05386 0.05496 0.05533 0.05568 0.05582 0.05653 0.05681 0.05688 0.05748 0.05961 0.09270 0.09414 0.09505 0.09583 0.09738 0.12788 0.12844 0.12948 0.13112 0.15185 0.15752 0.15955 0.15981 0.15993 0.16000 0.16000 0.16002 0.16005 0.16015 0.16019 0.16058 0.16149 0.16418 0.21582 0.21807 0.22011 0.22698 0.23215 0.23647 0.24070 0.24642 0.24929 0.25030 0.25119 0.25276 0.25533 0.26201 0.26289 0.26523 0.28502 0.29714 0.29864 0.29890 0.29950 0.31225 0.31690 0.31869 0.31956 0.32124 0.32226 0.32308 0.32329 0.32445 0.32493 0.33064 0.33223 0.33510 0.33629 0.33681 0.33795 0.33886 0.34008 0.34056 0.34082 0.34119 0.34145 0.34204 0.34230 0.34386 0.34770 0.35262 0.37771 0.40902 0.44192 0.45333 0.45779 0.46388 0.47487 0.49156 0.50844 0.52528 0.58735 0.67417 0.86459 0.95784 1.06752</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54668543D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00130946 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000055 0.00000055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">2.43710 2.44456 2.39111 2.61230 2.81825 2.81519 2.60328 2.79569 2.79567 2.58910 2.58138 2.60826 2.57645 2.78818 2.59776 1.93222 1.92343 2.74642 2.92189 2.08212 2.08665 2.91754 2.08004 2.09094 2.91804 2.09043 2.08332 2.91816 2.09100 2.08350 2.66452 2.88323 2.08589 2.08319 2.08861 2.08467 2.08699 2.08978 2.08954 2.08861 2.08554 2.08941 2.08879 2.08521 2.18182 2.06485 2.02342 2.11128 2.10740 2.06449 2.09569 2.03107 2.17160 2.06838 2.03972 2.05918 2.08463 2.13570 2.02413 2.19682 2.06215 1.98858 1.93506 1.84439 1.93300 1.90602 1.84921 1.99199 1.88061 1.86583 1.90720 1.92429 1.89091 2.05759 2.05355 2.17202 1.96999 1.87530 1.89151 1.92461 1.91804 1.88176 1.96876 1.87773 1.88681 1.92640 1.91371 1.88820 2.12140 2.10135 2.05812 2.14429 2.01147 2.12589 1.94394 1.94646 1.90603 1.90090 1.89271 1.87167 1.92355 1.95262 1.91577 1.89679 1.89267 1.88098 1.92650 1.94246 1.92529 1.88466 1.89366 1.88987 1.92579 1.94411 1.92367 1.88519 1.89289 1.89083 2.17388 2.13980 1.96935 2.78250 -0.37347 -0.17849 2.94873 -1.15930 1.03534 3.03132 1.80552 -2.28303 -0.28705 1.61923 -0.50217 -2.53148 -1.35802 2.80376 0.77445 3.10888 -0.03875 -0.02637 3.10918 1.55757 -2.60005 -0.57103 -1.59021 0.53536 2.56438 1.57375 -2.58072 -0.54529 -1.56167 0.56705 2.60247 -3.09681 0.05799 3.13335 -0.00175 3.08870 -0.05937 0.06287 -3.02034 1.83866 -1.37751 -1.21720 1.84982 -3.05886 0.06445 -0.00707 3.11624 -0.11080 3.10358 3.01614 -0.05266 -1.04267 1.08506 -3.13265 3.04479 -1.11066 0.95481 1.01480 -3.14066 -1.07518 -1.03876 1.07372 -3.12222 1.06791 -3.10280 -1.01556 -3.13885 -1.02637 1.06087 3.10471 1.01228 -1.08590 1.00720 -1.08523 3.09977 -1.06489 3.12587 1.02769 3.10757 1.01387 -1.08549 1.00652 -1.08717 3.09664 -1.07190 3.11759 1.01822 -3.07887 0.00057 -0.00920 3.07024 2.89271 -0.23101 -0.19117 2.96830</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="217">-0.00023 0.00002 -0.00019 -0.00003 0.00004 0.00002 -0.00001 -0.00006 0.00001 -0.00005 0.00026 -0.00026 0.00004 0.00022 0.00005 0.00001 -0.00003 0.00008 0.00000 0.00003 -0.00001 -0.00004 0.00004 -0.00005 -0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00008 0.00008 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00007 -0.00006 0.00006 -0.00008 0.00007 0.00001 -0.00010 0.00004 0.00016 -0.00014 -0.00002 -0.00006 -0.00012 0.00029 0.00002 -0.00012 0.00010 -0.00010 0.00002 0.00009 0.00018 -0.00009 -0.00011 0.00000 0.00009 -0.00005 0.00000 -0.00002 -0.00003 -0.00007 0.00005 0.00002 0.00002 0.00007 -0.00003 0.00004 0.00001 -0.00012 0.00002 -0.00010 0.00005 0.00006 0.00003 -0.00005 0.00000 0.00010 -0.00009 0.00007 0.00012 -0.00018 -0.00018 0.00003 0.00010 0.00001 -0.00004 0.00008 -0.00013 0.00007 0.00014 -0.00004 -0.00002 -0.00002 0.00006 -0.00003 0.00004 0.00000 -0.00007 -0.00001 0.00006 0.00001 -0.00008 0.00002 -0.00002 0.00001 0.00025 0.00005 -0.00029 -0.00048 -0.00070 -0.00002 -0.00024 -0.00084 -0.00067 -0.00074 -0.00130 -0.00113 -0.00120 0.00171 0.00164 0.00165 0.00214 0.00207 0.00209 -0.00046 0.00018 -0.00004 0.00060 0.00057 0.00068 0.00056 0.00017 0.00028 0.00016 -0.00080 -0.00079 -0.00088 -0.00040 -0.00039 -0.00048 -0.00028 -0.00007 0.00025 -0.00044 -0.00009 0.00059 -0.00024 -0.00036 -0.00111 -0.00103 -0.00112 -0.00104 -0.00054 -0.00019 0.00083 0.00119 0.00069 0.00061 0.00046 0.00038 -0.00027 -0.00036 -0.00018 -0.00037 -0.00045 -0.00027 -0.00028 -0.00036 -0.00018 -0.00026 -0.00035 -0.00024 -0.00013 -0.00022 -0.00011 -0.00018 -0.00027 -0.00016 -0.00010 -0.00013 -0.00013 -0.00023 -0.00026 -0.00026 -0.00012 -0.00014 -0.00014 0.00009 0.00003 0.00006 0.00017 0.00011 0.00014 0.00018 0.00012 0.00015 -0.00030 -0.00017 -0.00022 -0.00009 0.00098 0.00063 0.00086 0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="217">2.43687 2.44458 2.39092 2.61227 2.81829 2.81521 2.60327 2.79563 2.79567 2.58905 2.58164 2.60800 2.57649 2.78840 2.59781 1.93223 1.92340 2.74650 2.92189 2.08215 2.08664 2.91751 2.08008 2.09089 2.91800 2.09045 2.08332 2.91814 2.09099 2.08349 2.66444 2.88331 2.08592 2.08319 2.08863 2.08468 2.08702 2.08981 2.08955 2.08863 2.08554 2.08942 2.08881 2.08522 2.18176 2.06479 2.02349 2.11120 2.10747 2.06449 2.09558 2.03111 2.17176 2.06824 2.03969 2.05912 2.08452 2.13599 2.02415 2.19670 2.06225 1.98848 1.93508 1.84448 1.93318 1.90593 1.84910 1.99200 1.88071 1.86577 1.90720 1.92427 1.89088 2.05752 2.05360 2.17205 1.97001 1.87537 1.89148 1.92465 1.91805 1.88164 1.96877 1.87763 1.88685 1.92646 1.91374 1.88815 2.12140 2.10145 2.05802 2.14436 2.01160 2.12571 1.94376 1.94649 1.90612 1.90091 1.89267 1.87175 1.92342 1.95269 1.91590 1.89675 1.89265 1.88096 1.92656 1.94244 1.92533 1.88467 1.89360 1.88987 1.92585 1.94411 1.92359 1.88521 1.89288 1.89084 2.17413 2.13984 1.96906 2.78202 -0.37417 -0.17851 2.94849 -1.16014 1.03467 3.03058 1.80422 -2.28415 -0.28825 1.62095 -0.50053 -2.52982 -1.35588 2.80583 0.77654 3.10843 -0.03857 -0.02641 3.10977 1.55814 -2.59937 -0.57046 -1.59004 0.53564 2.56454 1.57294 -2.58151 -0.54618 -1.56208 0.56666 2.60199 -3.09709 0.05792 3.13359 -0.00219 3.08861 -0.05878 0.06263 -3.02069 1.83755 -1.37854 -1.21832 1.84878 -3.05940 0.06426 -0.00624 3.11743 -0.11011 3.10419 3.01660 -0.05228 -1.04294 1.08470 -3.13283 3.04443 -1.11111 0.95454 1.01452 -3.14102 -1.07537 -1.03901 1.07337 -3.12246 1.06778 -3.10303 -1.01567 -3.13903 -1.02664 1.06071 3.10461 1.01215 -1.08603 1.00696 -1.08549 3.09952 -1.06500 3.12572 1.02755 3.10766 1.01390 -1.08543 1.00669 -1.08707 3.09678 -1.07172 3.11770 1.01837 -3.07917 0.00041 -0.00942 3.07016 2.89369 -0.23037 -0.19031 2.96881</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000020 0.006656 0.001310</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">-2.716895e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 12 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 8 22 10 11 12 13 14 15 10 13 13 17 16 22 43 44 16 18 23 24 19 25 26 20 27 28 21 29 30 17 22 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2897 1.2936 1.2653 1.3824 1.4914 1.4897 1.3776 1.4794 1.4794 1.3701 1.366 1.3802 1.3634 1.4754 1.3747 1.0225 1.0178 1.4533 1.5462 1.1018 1.1042 1.5439 1.1007 1.1065 1.5442 1.1062 1.1024 1.5442 1.1065 1.1025 1.41 1.5257 1.1038 1.1024 1.1052 1.1032 1.1044 1.1059 1.1057 1.1052 1.1036 1.1057 1.1053 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 11 13 13 14 10 13 1 1 2 22 22 43 4 4 6 4 4 4 18 18 23 4 4 4 19 19 25 5 5 6 5 5 5 20 20 27 5 5 5 21 21 29 8 8 10 7 7 16 11 11 11 31 31 32 12 12 12 34 34 35 14 14 14 37 37 38 15 15 15 40 40 41 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 12 12 14 15 15 13 17 2 16 16 43 44 44 6 16 16 18 23 24 23 24 24 19 25 26 25 26 26 6 7 7 20 27 28 27 28 28 21 29 30 29 30 30 10 17 17 16 22 22 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">125.0093 118.3074 115.9336 120.9673 120.7454 118.2863 120.0739 116.3716 124.4234 118.5092 116.8671 117.9823 119.4407 122.3665 115.974 125.8683 118.1527 113.9372 110.8706 105.6756 110.7529 109.2068 105.9519 114.1328 107.7512 106.9041 109.2744 110.2535 108.3411 117.8913 117.66 124.4477 112.8719 107.4466 108.3756 110.272 109.8956 107.8167 112.8014 107.5859 108.106 110.3745 109.6474 108.186 121.5474 120.3987 117.9213 122.8589 115.249 121.8048 111.3795 111.5237 109.2073 108.9136 108.4443 107.2388 110.2113 111.8769 109.7655 108.6783 108.4423 107.7721 110.3805 111.2949 110.3112 107.9832 108.4989 108.2818 110.3396 111.3892 110.2179 108.0135 108.4547 108.3365 124.5542 122.6014 112.8357</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 13 13 10 10 17 17 13 13 1 1 2 2 43 43 44 44 4 4 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 10 10 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 13 13 13 13 17 17 16 16 16 16 22 22 22 22 16 16 16 16 18 18 18 18 18 18 18 18 18 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 17 17 17 17 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 16 6 16 18 23 24 18 23 24 19 25 26 19 25 26 6 7 6 7 20 27 28 20 27 28 21 29 30 21 29 30 4 16 5 7 5 6 16 22 10 17 10 17 3 17 3 17 8 17 8 17 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7 22 7 22 3 9 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">159.4253 -21.398 -10.2267 168.9499 -66.4231 59.3205 173.6817 103.4486 -130.8078 -16.4467 92.7753 -28.7723 -145.0429 -77.8089 160.6435 44.3729 178.126 -2.2204 -1.5109 178.1427 89.242 -148.9719 -32.7175 -91.1124 30.6737 146.9281 90.169 -147.8642 -31.243 -89.4773 32.4894 149.1106 -177.4342 3.3226 179.5275 -0.1004 176.9696 -3.4017 3.602 -173.0525 105.3472 -78.9257 -69.7403 105.9867 -175.2597 3.6927 -0.405 178.5474 -6.3486 177.8223 172.8118 -3.0172 -59.7405 62.1694 -179.4879 174.4538 -63.6363 54.7064 58.1438 -179.9463 -61.6036 -59.5163 61.5196 -178.89 61.1866 -177.7775 -58.187 -179.8428 -58.8069 60.7836 177.8867 57.9992 -62.2175 57.7082 -62.1794 177.604 -61.0134 179.099 58.8823 178.0507 58.0907 -62.1943 57.6695 -62.2905 177.4245 -61.4154 178.6246 58.3396 -176.4063 0.0329 -0.5273 175.912 165.7402 -13.2356 -10.953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.796584"
                                 y3="1.767823"
                                 z3="1.050629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.26045"
                                 y3="0.542659"
                                 z3="-0.660129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.266773"
                                 y3="3.864964"
                                 z3="-0.136626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.479334"
                                 y3="-1.936922"
                                 z3="-0.217861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.888377"
                                 y3="-0.264077"
                                 z3="-0.581492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.665256"
                                 y3="-1.061993"
                                 z3="-0.391705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.215388"
                                 y3="1.267832"
                                 z3="0.153523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.476765"
                                 y3="0.968665"
                                 z3="0.172757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.703841"
                                 y3="3.194577"
                                 z3="2.012661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.67688"
                                 y3="-0.818504"
                                 z3="-0.143008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.821099"
                                 y3="-2.038761"
                                 z3="0.424277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.884743"
                                 y3="-3.250747"
                                 z3="-0.628755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.573318"
                                 y3="-0.033749"
                                 z3="-0.285601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.915442"
                                 y3="0.810489"
                                 z3="-0.441086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.345364"
                                 y3="-1.598997"
                                 z3="-1.064822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.105155"
                                 y3="0.530965"
                                 z3="0.145728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.076464"
                                 y3="1.50739"
                                 z3="0.324048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.781398"
                                 y3="-1.788412"
                                 z3="1.927311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.301399"
                                 y3="-4.024844"
                                 z3="0.549092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.524191"
                                 y3="0.807446"
                                 z3="0.95733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.254687"
                                 y3="-1.690832"
                                 z3="-2.585226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.384246"
                                 y3="2.971261"
                                 z3="0.673878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.533425"
                                 y3="-1.344009"
                                 z3="-0.089906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.22322"
                                 y3="-3.060078"
                                 z3="0.224924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.096382"
                                 y3="-3.071183"
                                 z3="-1.399804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.688943"
                                 y3="-3.836369"
                                 z3="-1.128867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.695525"
                                 y3="0.650107"
                                 z3="-1.217832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.447877"
                                 y3="1.805454"
                                 z3="-0.652256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.39113"
                                 y3="-1.756883"
                                 z3="-0.718708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.722324"
                                 y3="-2.398689"
                                 z3="-0.59441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.131662"
                                 y3="-2.503924"
                                 z3="2.446003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.41804"
                                 y3="-0.784826"
                                 z3="2.183183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.786552"
                                 y3="-1.878564"
                                 z3="2.360705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.5005"
                                 y3="-3.452654"
                                 z3="1.037816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.054158"
                                 y3="-4.252823"
                                 z3="1.311615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.132575"
                                 y3="-4.974733"
                                 z3="0.216088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.298192"
                                 y3="1.579871"
                                 z3="1.04616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.979554"
                                 y3="-0.153881"
                                 z3="1.216505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.762366"
                                 y3="1.028792"
                                 z3="1.720014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.608029"
                                 y3="-2.665181"
                                 z3="-2.941863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.848725"
                                 y3="-0.917673"
                                 z3="-3.08609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.216357"
                                 y3="-1.572759"
                                 z3="-2.928771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.13636"
                                 y3="2.453846"
                                 z3="2.552346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.0258"
                                 y3="4.123524"
                                 z3="2.261229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.17749999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.154737 0.000000 3.493926 4.502651 0.000000 4.131507 3.084850 5.927798 0.000000 6.253896 6.202022 5.215540 4.691219 0.000000 4.698140 4.249486 5.020822 2.322712 2.369590 0.000000 4.141342 4.606629 3.004344 4.203558 2.384509 2.455199 0.000000 1.229470 1.220386 3.656273 3.096754 5.556374 3.783449 3.704304 0.000000 2.709374 4.551123 2.293443 5.648796 5.621027 5.076789 3.294265 3.388686 0.000000 3.550634 2.965639 4.701394 1.378548 3.634655 1.386530 2.832209 2.556026 4.555486 0.000000 3.857849 2.834201 6.457024 1.490988 6.062936 3.711411 5.224949 3.037505 5.864603 2.531504 0.000000 5.626856 4.476036 7.159429 1.499503 4.812366 2.692459 5.043815 4.580436 6.967927 2.488968 2.515405 0.000000 4.911946 4.882400 4.313710 3.597963 1.367473 1.375907 1.419527 4.197392 4.570509 2.387376 4.882100 4.063114 0.000000 6.942117 7.184228 5.187816 6.058193 1.493073 3.751311 2.802323 6.423561 5.748263 4.881792 7.365328 6.290519 2.494486 0.000000 7.316702 6.956094 6.615433 4.910117 1.491461 2.815038 3.773575 6.482413 6.988942 4.199685 6.358937 4.562043 2.489444 2.553362 0.000000 2.282454 2.301052 3.449371 2.522434 4.136332 2.441455 2.434739 1.440009 3.277395 1.444941 3.102506 3.866491 2.771130 5.062497 5.080284 0.000000 2.827507 3.469449 2.409687 3.758323 3.570487 2.768426 1.324896 2.464662 2.468120 2.447126 4.485338 4.919453 2.338496 4.123883 4.825713 1.429479 0.000000 3.662732 3.515427 6.522564 2.513800 6.384672 4.217220 5.334909 3.282184 5.399417 3.107401 1.524258 3.502741 5.190315 7.563812 6.820993 3.370955 4.555154 0.000000 6.327122 5.574969 7.919626 2.516976 5.059275 3.255458 5.519922 5.459760 7.377265 3.301606 3.210762 1.525398 4.487774 6.491737 4.667797 4.643719 5.541377 3.612687 0.000000 7.384089 7.955308 5.787788 6.704845 2.488377 4.495117 3.436021 7.046626 5.843324 5.559280 7.895462 6.945586 3.310610 1.525173 3.357037 5.694267 4.696487 7.813512 6.841345 0.000000 7.861273 7.151328 7.018774 5.298673 2.486918 3.451395 4.518095 6.894123 7.789591 4.709841 6.789207 4.836941 3.295634 3.360140 1.525872 5.603812 5.457936 7.537031 5.283683 4.516939 0.000000 2.722054 3.993774 1.212197 5.107316 4.770055 4.301635 2.394007 2.939413 1.394400 3.887834 5.576816 6.376577 3.712512 4.939575 6.149823 2.598788 1.536239 5.474662 6.997708 5.371703 6.752681 0.000000 3.395181 1.989770 6.148707 2.141777 6.530502 4.218950 5.425145 2.556166 5.746834 2.904966 1.120033 3.307798 5.275784 7.762139 6.952210 3.076938 4.500268 2.198227 4.247492 8.405393 7.240537 5.396503 0.000000 4.916547 3.710043 7.538402 2.121008 6.769014 4.415067 6.199770 4.097644 6.975958 3.412312 1.115586 2.496717 5.694390 8.147721 6.851606 4.169899 5.547401 2.170360 3.094010 8.690025 7.192709 6.681196 1.772072 0.000000 6.059017 4.859866 7.052289 2.143850 4.178309 2.373436 4.791724 4.945659 7.160564 2.644064 3.437623 1.117261 3.640790 5.664031 3.758345 4.047439 4.892381 4.463688 2.179380 6.476846 3.813169 6.394854 4.063524 3.523774 0.000000 6.114249 4.676028 7.894152 2.117018 5.832045 3.712522 6.011034 5.040163 7.763622 3.332221 2.631621 1.113464 5.080685 7.312692 5.509463 4.586830 5.767739 3.837683 2.185486 8.032451 5.582454 7.162119 3.270078 2.188466 1.787503 0.000000 7.907395 7.976222 6.010717 6.769161 2.122839 4.456101 3.791247 7.312794 6.787014 5.672284 8.150225 6.833964 3.329398 1.112469 2.627702 5.959981 5.087652 8.470105 7.067279 2.187565 3.070143 5.896643 8.541916 8.863043 6.069884 7.803705 0.000000 6.472598 6.826153 4.278561 6.202539 2.144996 4.004138 2.433583 6.040053 5.125252 4.915090 7.432158 6.658627 2.651617 1.119449 3.430890 4.794914 3.669195 7.640282 7.035104 2.178357 3.999714 4.219349 7.679449 8.303396 6.074717 7.644884 1.792018 0.000000 8.198618 7.989869 7.323936 5.894541 2.122632 3.804200 4.471580 7.442533 7.611574 5.186204 7.307675 5.484027 3.331192 2.625786 1.112811 6.015866 5.630472 7.645101 5.363841 3.066365 2.186265 6.862861 7.960178 7.782486 4.725361 6.438927 2.476970 3.685700 0.000000 7.108046 6.667041 6.955402 4.243695 2.141100 2.461580 4.034060 6.241646 7.058332 3.775624 5.647726 3.706496 2.647361 3.427224 1.117575 4.876502 4.892263 6.084609 3.618685 3.991732 2.178949 6.332116 6.364061 6.038066 3.007659 4.670315 3.684743 4.266684 1.792283 0.000000 4.542798 4.494873 7.121132 2.800570 6.275622 4.237275 5.539346 4.164807 5.890617 3.414676 2.186110 3.400983 5.224012 7.475833 6.568303 3.944050 4.981684 1.096885 3.043244 7.581669 7.415331 6.014278 3.121086 2.536533 4.387981 3.840717 8.365529 7.700727 7.288366 5.728557 0.000000 2.818154 3.249045 5.624056 2.823740 6.006053 4.026609 4.640552 2.668331 4.336266 2.905845 2.197398 4.042123 4.752889 7.038808 6.665526 2.757933 3.767441 1.097581 4.200969 7.227214 7.465816 4.530178 2.593010 3.108032 4.843069 4.562146 8.014284 7.011294 7.465297 6.061594 1.762494 0.000000 3.999059 3.906986 7.184262 3.460587 7.471129 5.297277 6.308000 3.822221 5.946512 4.130662 2.169681 4.386371 6.255756 8.625645 7.916857 4.231057 5.420093 1.098313 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7.597117 5.418828 3.741619 4.025442 5.284924 5.435550 1.768426 1.769087 0.000000 8.096959 8.788492 6.131025 7.739538 3.443342 5.523676 4.190878 7.847698 6.290135 6.547351 8.910899 8.023023 4.272241 2.171600 4.286605 6.550865 5.423433 8.797814 7.938219 1.097091 5.297204 5.862138 9.372149 9.737454 7.531034 9.104200 2.520581 2.521740 3.882196 5.015526 8.593001 8.150144 9.809249 6.953001 8.628044 8.386623 0.000000 8.011790 8.479657 6.745815 6.852290 2.760065 4.692992 4.161748 7.612241 6.644322 5.855360 8.064154 6.883716 3.724674 2.193160 3.156484 6.216049 5.396260 7.962996 6.581661 1.094841 4.448656 6.231477 8.694477 8.758694 6.412554 7.970592 2.579354 3.110835 2.580873 3.662467 7.589714 7.487119 9.007127 5.565587 7.294933 6.909027 1.771001 0.000000 6.634310 7.431107 5.265448 6.326629 2.780701 4.292182 2.999689 6.428404 4.972250 5.156574 7.377725 6.739940 3.153318 2.177485 3.851555 5.139939 4.112711 7.127444 6.589725 1.100481 5.117537 4.697018 7.882548 8.231195 6.436847 7.842365 3.105661 2.515904 3.755355 4.264490 6.909899 6.457643 8.114762 5.584668 7.159689 7.174921 1.765369 1.770250 0.000000 8.752747 7.916600 8.094828 5.816512 3.443044 4.211108 5.547498 7.741474 8.802062 5.440979 7.284023 5.087077 4.256784 4.292863 2.174632 6.477860 6.453837 8.080987 5.414709 5.301151 1.096082 7.796238 7.802533 7.539924 4.033044 5.719838 3.891795 5.025388 2.525999 2.523099 7.873954 8.131134 9.133226 5.110254 6.507586 5.233112 6.064771 5.047745 5.949988 0.000000 8.275534 7.652335 6.964932 6.136271 2.760882 4.173130 4.712323 7.361398 7.977075 5.399321 7.620109 5.821293 3.715042 3.160228 2.191597 6.089674 5.737341 8.357686 6.331871 4.447644 1.096139 6.868712 7.978410 8.097229 4.800524 6.558603 2.581742 3.674187 2.569625 3.109768 8.299715 8.188726 9.428061 5.885859 7.382499 6.416688 5.041247 4.513809 5.186022 1.769893 0.000000 7.219743 6.294215 6.597791 4.597802 2.770195 3.017201 4.309458 6.172820 7.461421 4.086587 6.069271 4.209815 3.125444 3.841268 2.179369 4.991056 5.032413 6.971771 4.944426 5.108156 1.100043 6.355339 6.416500 6.461185 3.151472 4.859522 3.743624 4.255759 3.106110 2.527331 6.975710 6.944822 8.006684 4.712959 5.988312 5.079932 5.936064 5.179941 5.547018 1.769268 1.765931 0.000000 2.341394 4.299348 3.158798 5.202934 5.779840 4.926904 3.562541 3.108841 1.013417 4.264309 5.248861 6.536444 4.645904 6.097701 7.042392 3.080626 2.642815 4.592774 6.832541 6.107090 7.928070 2.088549 5.210674 6.338394 6.872190 7.309137 7.174859 5.630730 7.680051 6.952597 5.057808 3.502568 5.082324 6.313466 6.820966 7.889999 6.666025 6.781528 5.169243 8.882567 8.246828 7.582671 0.000000 3.185994 5.133282 2.528376 6.563580 6.530918 6.065255 4.197657 4.052178 1.014094 5.506881 6.676170 7.921602 5.524914 6.534109 7.932020 4.169907 3.390880 6.176133 8.357755 6.595372 8.695828 2.063731 6.458323 7.783272 8.125933 8.677120 7.543345 5.820277 8.532429 8.046264 6.721617 5.102580 6.607322 7.824628 8.430051 9.396952 6.923831 7.446604 5.726850 9.727849 8.818644 8.360342 1.698469 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3185859 0.2500094 0.1606494</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-14.04443 -14.00436 -14.00330 -14.00188 -10.01246 -10.00701 -10.00475 -9.96979 -9.95842 -9.94585 -9.94313 -9.94219 -9.94004 -9.89712 -9.89444 -9.89416 -9.88879 -1.16313 -0.98924 -0.97428 -0.93364 -0.89405 -0.86058 -0.82191 -0.81154 -0.77033 -0.71084 -0.70943 -0.70005 -0.68334 -0.64188 -0.62634 -0.59083 -0.58585 -0.58422 -0.57181 -0.52598 -0.52143 -0.51445 -0.49901 -0.47927 -0.47699 -0.47138 -0.45739 -0.44182 -0.43498 -0.42789 -0.42061 -0.41356 -0.40265 -0.39972 -0.39592 -0.38908 -0.38234 -0.36892 -0.35865 -0.35479 -0.35418 -0.35243 -0.34669 -0.34292 -0.33455 -0.33053 -0.32458 -0.31362 -0.30897 -0.30821 -0.30172 -0.29087 -0.27685 -0.26101 -0.24859 -0.24254 -0.22017 -0.21506 -0.20493 -0.19820 -0.19325</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.10560 -0.06497 -0.03945 -0.01464 0.05655 0.06347 0.07300 0.07756 0.08052 0.08403 0.08700 0.08967 0.09364 0.10119 0.10564 0.10881 0.11465 0.11717 0.12645 0.12958 0.13670 0.13781 0.14361 0.14777 0.15004 0.16296 0.16635 0.17050 0.17344 0.17751 0.18152 0.18480 0.19011 0.19370 0.19786 0.19925 0.20212 0.20946 0.21078 0.22332 0.22675 0.23387 0.23529 0.24186 0.24263 0.25244 0.25748 0.26170 0.26467 0.27261 0.28544 0.28784 0.29306 0.29471 0.30296 0.31358 0.32472 0.32629 0.33089 0.33456 0.33871 0.34316 0.35337 0.36064 0.37402 0.37965 0.38253 0.38585 0.39982 0.40751 0.41460 0.42213 0.42974 0.43142 0.43483 0.44964 0.45348 0.46696 0.47262 0.48638 0.49363 0.50247 0.50568 0.50925 0.52835 0.53761 0.54628 0.55682 0.57735 0.58159 0.58888 0.60872 0.62236 0.64865 0.65702 0.66707 0.68676 0.71208 0.72132 0.72409 0.73914 0.74750 0.75230 0.77506 0.78020 0.80287 0.81392 0.81940 0.84023 0.85553 0.87583 0.88015 0.88560 0.88757 0.91127 0.92034 0.92547 0.93751 0.94180 0.95395 0.96651 0.98133 0.98897 0.99280 1.02393 1.02829 1.03877 1.04386 1.05859 1.07082 1.08444 1.09828 1.09969 1.10824 1.11167 1.11352 1.12437 1.13252 1.14960 1.15684 1.16815 1.17659 1.18412 1.20629 1.22813 1.23122 1.26342 1.35271 1.36492 1.37408 1.41553 1.43982 1.45192 1.52607 1.53022 1.60868 1.64606 1.69840 1.79202 22.33905 22.44677 22.50067 22.51557 22.52307 22.53170 22.54707 22.60597 22.62350 22.62750 22.64751 22.65138 22.72774 31.35217 31.45587 31.49678 31.53555 31.55843 31.59817 41.50285 41.55312 41.59582</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8706 -32.9119 -16.0134 -34.2342 -20.0729 -13.0512 -20.8342 26.7055 18.2362 -3.3383</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4476.5283 -3579.7592 -1014.3139 98.7342 331.1079 -53.8204 -69.7563 364.7936 -204.7765 -1295.7725 -927.8650 -692.1924 -85.2302 82.7196 -42.1726</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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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.323699"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.810129"
                                 y3="3.382931"
                                 z3="0.662463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.53835"
                                 y3="-1.941439"
                                 z3="-0.210016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.803534"
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                        <bondArray>
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                           <bond atomRefs2="a4 a11" order="S"/>
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                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
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                        <formula concise="C13H22N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.17749999999984</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
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0.000000 5.680903 4.821557 7.329052 2.098138 5.796469 3.698682 5.951887 4.914737 8.109829 3.286341 2.638068 1.106478 5.048058 7.251959 5.475113 4.526857 5.697390 3.832103 2.188754 8.114450 5.440401 7.045980 3.303853 2.166222 1.789508 0.000000 8.169947 7.938972 7.157636 6.726604 2.096115 4.402935 3.774653 7.379250 5.554147 5.631033 8.119775 6.749365 3.315936 1.106206 2.599375 5.949190 5.115378 8.537598 7.025110 2.189018 3.065504 5.960002 8.491289 8.785993 5.936215 7.693067 0.000000 6.861141 6.717996 5.495042 6.163350 2.105323 3.941208 2.422430 6.117512 3.801029 4.877141 7.419858 6.571660 2.615465 1.102447 3.386287 4.785106 3.700106 7.801722 7.065436 2.181391 3.990757 4.295009 7.611632 8.237457 5.895812 7.510122 1.784761 0.000000 8.128081 8.030701 7.996459 5.841617 2.098136 3.759998 4.411450 7.408958 6.801287 5.116468 7.239576 5.461493 3.312045 2.610699 1.106510 5.949404 5.600932 7.556901 5.296136 3.093033 2.190614 6.851297 7.892257 7.711897 4.732572 6.434064 2.452862 3.646785 0.000000 6.879013 6.728109 7.262968 4.170608 2.101915 2.396364 3.942188 6.149227 6.565559 3.672617 5.554689 3.698292 2.600117 3.391847 1.102541 4.771074 4.818845 5.940563 3.539538 4.023227 2.178336 6.263768 6.279876 5.956679 3.065364 4.694694 3.639769 4.192776 1.789266 0.000000 4.153175 5.005476 6.646535 2.832621 6.403304 4.375730 5.862125 4.311932 7.432482 3.583640 2.203056 3.395119 5.419029 7.670524 6.517400 4.212688 5.331898 1.103806 3.059482 7.873311 7.328974 6.427563 3.114010 2.521322 4.368098 3.799152 8.482185 7.946221 7.218697 5.589766 0.000000 2.445357 3.812465 5.005904 2.852416 6.073511 4.109775 4.901593 2.873494 5.977577 3.049761 2.203787 4.044169 4.876021 7.161298 6.590079 3.032839 4.083761 1.102378 4.219966 7.348360 7.461607 4.917912 2.579801 3.103517 4.819710 4.554728 8.101222 7.214907 7.342312 5.871695 1.795122 0.000000 3.451761 4.393703 6.304961 3.480998 7.542235 5.377601 6.519641 3.888789 7.599244 4.237668 2.176401 4.396828 6.365583 8.743535 7.863488 4.410284 5.645009 1.105244 4.529887 9.018142 8.567118 6.434479 2.489842 2.511644 5.388327 4.507287 9.618618 8.821770 8.660403 7.035573 1.792181 1.777346 0.000000 5.911651 6.062309 7.408008 2.813139 4.356051 2.886472 5.043209 5.461315 7.434179 3.200726 3.702021 2.185729 3.953405 5.755213 3.871261 4.517651 5.248802 3.818884 1.103160 6.128293 4.617946 6.725954 4.715140 3.861487 2.520122 3.102527 6.276118 6.353006 4.488254 2.795601 3.172007 4.125974 4.809324 0.000000 5.906552 6.030424 7.961108 2.854194 5.988564 4.110737 6.284751 5.597630 8.452784 3.859780 3.047796 2.207701 5.357332 7.416295 5.575102 5.087357 6.147506 3.122575 1.104386 7.822213 6.114367 7.532211 4.136521 2.774106 3.103950 2.548374 7.973320 7.902527 6.254379 4.522185 2.361879 3.863753 3.840669 1.793592 0.000000 7.067434 6.796840 8.673837 3.485129 5.532469 4.049535 6.432651 6.493074 8.896263 4.288386 4.228172 2.182042 5.243714 6.976205 4.735768 5.712834 6.597874 4.692928 1.105866 7.552861 4.977929 8.093050 5.221488 3.914952 2.495295 2.529859 7.301283 7.581025 5.373280 3.718763 4.054900 5.315832 5.503395 1.792138 1.785545 0.000000 8.341087 8.733148 7.162225 7.796043 3.468065 5.558766 4.183664 7.886995 5.084894 6.574234 8.981581 8.115979 4.299529 2.190049 4.318553 6.544054 5.442601 9.002067 8.173360 1.105735 5.333075 5.906399 9.345230 9.812366 7.548410 9.167899 2.519850 2.533352 3.912609 5.047616 8.932160 8.324449 10.025176 7.231547 8.927836 8.634683 0.000000 8.048149 8.500631 7.499673 6.916137 2.789979 4.746167 4.138275 7.608791 5.762738 5.878604 8.123573 7.027200 3.760134 2.201276 3.198225 6.190541 5.397633 8.075319 6.826996 1.105244 4.493567 6.248743 8.671628 8.849393 6.518157 8.108105 2.561881 3.107347 2.605958 3.714562 7.819993 7.528319 9.132089 5.823960 7.570937 7.205265 1.788529 0.000000 6.737591 7.382481 5.933428 6.395655 2.806304 4.342893 2.963800 6.408182 4.091153 5.183475 7.453069 6.882921 3.174554 2.187578 3.879433 5.098911 4.090672 7.330951 6.904545 1.103619 5.170185 4.687243 7.835705 8.334238 6.501285 7.958445 3.103651 2.517541 3.767616 4.284165 7.278525 6.603604 8.326237 5.947248 7.536426 7.522502 1.793042 1.790195 0.000000 8.799446 8.086979 8.833017 5.772651 3.467016 4.195410 5.570813 7.836743 8.107292 5.423229 7.225545 4.945598 4.300341 4.306481 2.189536 6.519273 6.519705 7.970022 5.074782 5.341898 1.105669 7.871329 7.835491 7.412795 3.961173 5.602752 3.887658 5.018977 2.520732 2.531682 7.682767 8.048304 9.023719 4.741262 6.169561 4.788937 6.091005 5.072798 5.988749 0.000000 8.543916 7.766498 7.998419 6.115482 2.790904 4.159134 4.762668 7.525239 7.032937 5.407692 7.605474 5.675538 3.769631 3.175394 2.202596 6.169730 5.840827 8.378562 6.101466 4.480826 1.105340 6.987167 8.026508 7.993371 4.643982 6.398489 2.573633 3.672412 2.565803 3.106053 8.280490 8.260164 9.448006 5.670876 7.184336 6.079346 5.049203 4.530177 5.223006 1.788897 0.000000 7.381329 6.443351 7.299420 4.550356 2.803411 2.992993 4.356118 6.312583 6.835525 4.081309 6.025549 4.000968 3.179543 3.857945 2.186317 5.065131 5.122304 6.947169 4.630759 5.164793 1.103446 6.443627 6.459844 6.315115 2.928016 4.643764 3.738659 4.244565 3.103854 2.508895 6.887904 6.979599 7.977256 4.419549 5.711085 4.647128 5.973922 5.231398 5.604489 1.792350 1.790751 0.000000 5.146808 5.592628 3.223742 6.159886 4.055088 4.604833 2.184774 4.782763 1.022488 4.796516 6.958144 7.143654 3.497337 3.665491 5.530343 3.901196 2.498819 7.048080 7.736881 3.797017 6.360001 2.062575 6.881863 7.989269 6.843906 8.029552 4.627820 2.901930 5.955852 5.910238 7.465885 6.176718 7.868198 7.075061 8.271728 8.565469 4.065924 4.794017 3.149170 7.418181 6.306478 6.290377 0.000000 5.138814 5.670684 2.597319 7.093269 5.769793 5.962202 3.665460 4.979579 1.017836 5.819093 7.621712 8.270647 5.043784 5.413377 7.240177 4.600998 3.367719 7.673741 8.991636 5.526849 7.972692 2.073932 7.313898 8.690344 8.081091 9.042898 6.319365 4.551133 7.725372 7.566347 8.275932 6.734987 8.313473 8.432594 9.409394 9.898572 5.660541 6.530776 4.827139 9.051462 7.896381 7.773111 1.787664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3191544 0.2488321 0.1565717</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 256 257 257 257 257 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13787 LenP2D= 43189.</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= 264 RedAO= T EigKep= 1.11D-03 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.72871837344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.82452188478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095803511336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.87874825549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.945773629286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.06542857152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.186680316032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.95095644819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.114472123338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.22529091064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274334462451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23893254785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013641637214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.31655522030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077622672447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32660867598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010053455685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32751120384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000902527854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32760473952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093535685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32762335299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018613473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32768830959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064956595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32760565295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082656642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769384430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088191352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769907650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005232200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769901190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769922544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769923924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769924038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769924056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.32769924054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1061.32769924</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.057148388783e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.416513369086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.328365894039e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230894 IEndB=      230894 NGot=   939524096 MDV=   327475513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475513 LenY=   327405376</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.32931944e+00 -2.69265126e+00 8.10077974e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 7 7 7 7 7 7 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">-0.027578896 0.062001764 0.069476856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062662510 -0.036660472 -0.074941298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009047932 0.050062389 -0.050519952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005305495 -0.010236213 0.001507643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004951304 -0.000738221 -0.001200565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003727837 0.008930224 0.001150425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028476166 -0.016956902 -0.010095063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068414738 -0.021539998 0.004078496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003249651 -0.002022106 -0.002759822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010444728 -0.005285335 -0.011508217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009903138 0.000024984 -0.014879728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745917 0.006198876 -0.014797158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021182410 0.007535725 0.006763020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006991947 0.006741907 -0.008659474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891174 -0.002137605 0.010878408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018627246 -0.007595382 -0.001306070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016120948 0.002123709 0.009122971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800361 0.002943870 0.009415331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005479414 -0.001117834 0.005124628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351029 0.004253532 0.007636279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669351 -0.001835333 -0.007040189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010021043 -0.041064506 0.052855159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006129928 -0.005040407 0.005971730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006939559 0.004860382 0.001012944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005986036 0.001432905 0.008389959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443833 0.003280619 0.003336616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003262790 -0.002087302 0.002514031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001246090 -0.010901149 0.002726909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003562353 0.003085124 -0.000996928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644007 0.008625087 -0.002868267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002947409 -0.004128293 0.001002117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911159 0.004033649 -0.000298625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004749223 -0.000513354 0.000433972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001843819 0.002783884 -0.000343965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005260334 -0.001855537 0.003020503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393297 -0.005688751 -0.003001511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004569402 0.003746737 -0.000692441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003192417 -0.006663519 -0.000181837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003195294 0.000737344 -0.000139719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002838157 -0.005848088 -0.001314302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004417998 0.004362938 -0.001052870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003213082 0.000244803 0.001221573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410169 -0.007645993 0.001364557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001913178 0.009551848 -0.000406128</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074941298</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017519541</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">-1061.35656665797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658928047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022622500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658457886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004701608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658945438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004875522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658965499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658970764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658971244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658971271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658971272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35658971273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1061.35658971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.056435063133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.396176729109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.318759773045e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230894 IEndB=      230894 NGot=   939524096 MDV=   327475513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475513 LenY=   327405376</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.789877 -18.788947 -18.737286 -14.201067 -14.044156 -14.039135 -14.018659 -14.008964 -14.003843 -10.012687 -10.010202 -10.008498 -9.974738 -9.964711 -9.943528 -9.942206 -9.940842 -9.939571 -9.898219 -9.897067 -9.895721 -9.888686 -1.096989 -0.951952 -0.940980 -0.938211 -0.894041 -0.861859 -0.832857 -0.812390 -0.762574 -0.709840 -0.705471 -0.693712 -0.680715 -0.645883 -0.625667 -0.589554 -0.587192 -0.585126 -0.574751 -0.533789 -0.522786 -0.509068 -0.495209 -0.478607 -0.474865 -0.457637 -0.445828 -0.436377 -0.434342 -0.428624 -0.418125 -0.414044 -0.402374 -0.400041 -0.395965 -0.386265 -0.379042 -0.378248 -0.358776 -0.356900 -0.348555 -0.346880 -0.345297 -0.341960 -0.335305 -0.325777 -0.322733 -0.317557 -0.315327 -0.306431 -0.302367 -0.286137 -0.281021 -0.254786 -0.239196 -0.234437 -0.227195 -0.222706 -0.204877 -0.202586 -0.190748 -0.119102 -0.090153 -0.046133 0.006802 0.053714 0.063503 0.070186 0.074565 0.081561 0.082235 0.085211 0.088570 0.089451 0.094548 0.098633 0.106027 0.108499 0.117109 0.120423 0.129461 0.131287 0.136847 0.145546 0.148168 0.152608 0.159323 0.162114 0.169427 0.170745 0.173464 0.177113 0.183680 0.190984 0.193807 0.197315 0.198355 0.203175 0.205588 0.215978 0.220640 0.228999 0.233120 0.233620 0.241017 0.243332 0.251295 0.254617 0.255094 0.261888 0.270871 0.279298 0.280006 0.287549 0.291998 0.297973 0.303818 0.310411 0.320708 0.325617 0.328402 0.333052 0.336694 0.345793 0.351218 0.352991 0.374189 0.375342 0.387027 0.394707 0.401061 0.407787 0.412654 0.422355 0.424834 0.426201 0.435144 0.445586 0.448133 0.454336 0.481527 0.486300 0.492633 0.500568 0.504795 0.514563 0.527501 0.541840 0.552196 0.555774 0.572598 0.587431 0.606668 0.634432 0.636391 0.661694 0.678481 0.693104 0.706952 0.708890 0.721262 0.743017 0.749328 0.757478 0.773731 0.784875 0.794172 0.805839 0.821371 0.828512 0.844941 0.861620 0.868252 0.871016 0.876998 0.891875 0.902251 0.906671 0.926729 0.938412 0.955102 0.957171 0.970929 0.994521 1.007330 1.013248 1.029794 1.038747 1.054739 1.059793 1.073052 1.084704 1.087231 1.093552 1.103435 1.109988 1.123595 1.131181 1.137520 1.147698 1.161208 1.167137 1.188321 1.202345 1.211950 1.240526 1.253720 1.292411 1.345441 1.369360 1.400919 1.425525 1.429271 1.450901 1.508299 1.534806 1.600642 1.680212 1.711671 1.779820 22.313700 22.453204 22.504779 22.518583 22.527503 22.529961 22.540956 22.600243 22.613310 22.620346 22.638942 22.650243 22.744605 31.350966 31.458563 31.497538 31.538571 31.562509 31.597311 41.509288 41.537007 41.573904</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.116384 29.116562 29.117295 22.047483 22.046337 22.045996 22.045321 22.044788 22.044399 15.956996 15.956723 15.956758 15.953677 15.952560 15.958924 15.958815 15.958607 15.958699 15.957158 15.957157 15.957068 15.956708 2.491143 2.384828 2.708220 2.045382 1.860712 1.897241 2.065736 2.096344 1.897016 1.428224 1.448578 1.683744 1.549908 1.812835 1.632997 1.561575 1.470978 1.667625 1.621435 1.611962 1.731548 1.571654 1.511023 1.349213 2.263663 1.457675 1.511203 2.011503 1.645181 1.565922 1.400896 1.297770 1.150305 1.290388 1.090556 1.359608 1.164729 1.314100 1.207601 1.278223 2.110268 1.187408 1.413218 1.150812 1.171738 1.166402 1.135391 1.126834 1.129925 1.222372 1.392591 1.589618 1.906221 2.408342 2.344400 2.208087 2.197709 2.041656 2.013517 2.147821 1.979542 2.738875 1.938818 1.960674 2.198138 1.728818 1.829335 1.278116 1.587799 2.011706 1.811553 1.281146 1.273008 1.287467 1.791909 1.452107 1.301390 1.461692 1.240022 1.414162 1.354538 1.147974 1.172509 1.241570 1.085535 1.099019 0.990326 1.251956 1.479831 1.570671 1.396970 1.492691 1.350193 1.552342 1.392384 1.563326 1.915334 1.647556 1.387289 1.508578 1.596623 1.713344 1.649187 1.942821 1.711368 1.674386 2.030310 1.383669 1.563272 1.679857 1.427443 1.568397 1.538384 1.534979 1.564964 1.775277 1.636200 1.697022 1.882382 2.521738 2.022706 1.732723 1.694263 1.955287 1.849498 2.035961 2.689275 1.823732 1.940326 2.045205 2.506440 2.345708 2.006473 2.419208 2.732977 2.150261 2.073782 2.125985 1.811861 2.128022 2.346662 2.326490 1.958330 2.391144 1.935131 2.371610 3.540291 1.847622 2.095614 2.345921 3.441701 2.326781 2.343648 2.260019 2.185686 2.340635 2.382423 2.412461 2.363018 2.376358 2.299753 2.430994 2.451338 2.434660 2.561889 2.437328 2.426271 2.648246 2.562784 2.504358 2.524295 2.644433 2.852777 2.936644 2.780634 2.764099 2.850086 2.677885 3.003046 2.937355 2.894357 2.764645 2.851842 2.837673 2.847066 2.839470 2.671839 2.613635 2.747261 2.725241 2.630743 2.679475 2.640659 2.623843 2.625139 2.699318 2.669218 2.718914 2.741195 2.666931 2.712525 2.663656 2.936442 2.828397 2.800280 2.913799 2.849981 3.109383 3.212739 3.371498 3.341480 3.349059 3.324010 3.388921 4.068609 4.140421 4.469051 4.897340 5.263466 5.231643 57.411402 57.401538 57.408235 57.407695 57.408221 57.403106 57.406571 57.392945 57.379204 57.383036 57.383476 57.383217 57.398130 80.065574 80.074186 80.070208 80.070146 80.073615 80.070353 105.847712 105.840832 105.841785</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.056435063133D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15331.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T09:53:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O N N N N N N 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="44">-0.219376 -0.200933 -0.186642 -0.134032 -0.108350 -0.142109 -0.043894 0.032372 -0.566781 0.267278 -0.401704 -0.354617 0.009944 -0.350590 -0.349501 0.055274 -0.025177 -0.686119 -0.688401 -0.673787 -0.672345 0.124323 0.290614 0.213343 0.247706 0.215326 0.207315 0.267844 0.212323 0.245289 0.225693 0.248136 0.232664 0.250966 0.219454 0.220742 0.223484 0.210786 0.251858 0.219253 0.221198 0.246155 0.323109 0.321912</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="78">-14.03913 -14.01866 -14.00896 -14.00384 -10.01269 -10.01020 -10.00850 -9.97474 -9.96471 -9.94353 -9.94221 -9.94084 -9.93957 -9.89822 -9.89707 -9.89572 -9.88869 -1.09699 -0.95195 -0.94098 -0.93821 -0.89404 -0.86186 -0.83286 -0.81239 -0.76257 -0.70984 -0.70547 -0.69371 -0.68071 -0.64588 -0.62567 -0.58955 -0.58719 -0.58513 -0.57475 -0.53379 -0.52279 -0.50907 -0.49521 -0.47861 -0.47487 -0.45764 -0.44583 -0.43638 -0.43434 -0.42862 -0.41812 -0.41404 -0.40237 -0.40004 -0.39596 -0.38626 -0.37904 -0.37825 -0.35878 -0.35690 -0.34856 -0.34688 -0.34530 -0.34196 -0.33531 -0.32578 -0.32273 -0.31756 -0.31533 -0.30643 -0.30237 -0.28614 -0.28102 -0.25479 -0.23920 -0.23444 -0.22720 -0.22271 -0.20488 -0.20259 -0.19075</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.11910 -0.09015 -0.04613 0.00680 0.05371 0.06350 0.07019 0.07457 0.08156 0.08223 0.08521 0.08857 0.08945 0.09455 0.09863 0.10603 0.10850 0.11711 0.12042 0.12946 0.13129 0.13685 0.14555 0.14817 0.15261 0.15932 0.16211 0.16943 0.17074 0.17346 0.17711 0.18368 0.19098 0.19381 0.19731 0.19836 0.20318 0.20559 0.21598 0.22064 0.22900 0.23312 0.23362 0.24102 0.24333 0.25130 0.25462 0.25509 0.26189 0.27087 0.27930 0.28001 0.28755 0.29200 0.29797 0.30382 0.31041 0.32071 0.32562 0.32840 0.33305 0.33669 0.34579 0.35122 0.35299 0.37419 0.37534 0.38703 0.39471 0.40106 0.40779 0.41265 0.42235 0.42483 0.42620 0.43514 0.44559 0.44813 0.45434 0.48153 0.48630 0.49263 0.50057 0.50480 0.51456 0.52750 0.54184 0.55220 0.55577 0.57260 0.58743 0.60667 0.63443 0.63639 0.66169 0.67848 0.69310 0.70695 0.70889 0.72126 0.74302 0.74933 0.75748 0.77373 0.78487 0.79417 0.80584 0.82137 0.82851 0.84494 0.86162 0.86825 0.87102 0.87700 0.89187 0.90225 0.90667 0.92673 0.93841 0.95510 0.95717 0.97093 0.99452 1.00733 1.01325 1.02979 1.03875 1.05474 1.05979 1.07305 1.08470 1.08723 1.09355 1.10343 1.10999 1.12359 1.13118 1.13752 1.14770 1.16121 1.16714 1.18832 1.20235 1.21195 1.24053 1.25372 1.29241 1.34544 1.36936 1.40092 1.42552 1.42927 1.45090 1.50830 1.53481 1.60064 1.68021 1.71167 1.77982 22.31370 22.45320 22.50478 22.51858 22.52750 22.52996 22.54096 22.60024 22.61331 22.62035 22.63894 22.65024 22.74460 31.35097 31.45856 31.49754 31.53857 31.56251 31.59731 41.50929 41.53701 41.57390</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O N N N N N N 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="44">-0.179979 -0.194063 -0.240310 -0.156156 -0.117126 -0.131721 -0.149144 0.003853 -0.614961 0.240014 -0.380830 -0.357466 0.014513 -0.353697 -0.351689 0.184660 0.021510 -0.663704 -0.673632 -0.664748 -0.662267 0.165642 0.269604 0.212039 0.248946 0.216693 0.212674 0.243158 0.210518 0.249612 0.212447 0.257217 0.225735 0.242442 0.217173 0.215612 0.216564 0.214384 0.240202 0.215820 0.212877 0.240846 0.353607 0.333129</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.94285430e+00 -1.76946920e+00 -1.90904853e-01</array>
                  </module>
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               <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">7.4800 -4.4975 -0.4852</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                         size="3"
                         units="nonsi:debye">2.9428543 -1.7694692 -0.1909049</array>
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                        z3="-0.66947449"/>
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                        x3="0.46328763"
                        y3="3.75696002"
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                        z3="2.30663"/>
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                        id="a34"
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                        id="a35"
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                        id="a36"
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                        id="a37"
                        x3="5.15493472"
                        y3="1.80101796"
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                        id="a38"
                        x3="4.8632548"
                        y3="0.05936889"
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                        id="a42"
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                        y3="-1.6559655"
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                        id="a43"
                        x3="1.39388423"
                        y3="3.33535916"
                        z3="1.0153809"/>
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                        id="a44"
                        x3="0.32148471"
                        y3="4.74662875"
                        z3="1.24780065"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.17749999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22N6O3)]</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="-3.1334"
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                        z3="1.60525"/>
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                        id="a2"
                        x3="-3.3237"
                        y3="0.84876"
                        z3="-0.66947"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.81013"
                        y3="3.38293"
                        z3="0.66246"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.53835"
                        y3="-1.94144"
                        z3="-0.21002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.80353"
                        y3="-0.1991"
                        z3="-0.38613"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.59607"
                        y3="-1.00244"
                        z3="-0.30806"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.10525"
                        y3="1.30198"
                        z3="0.27019"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.63333"
                        y3="0.8240"
                        z3="0.42423"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.46329"
                        y3="3.75696"
                        z3="1.05692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.74024"
                        y3="-0.82204"
                        z3="-0.06541"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88949"
                        y3="-2.11319"
                        z3="0.39749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.94246"
                        y3="-3.15882"
                        z3="-0.82825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46863"
                        y3="0.03489"
                        z3="-0.13902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.80183"
                        y3="0.88592"
                        z3="-0.26442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.27405"
                        y3="-1.54276"
                        z3="-0.78839"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.19745"
                        y3="0.50841"
                        z3="0.29938"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.22872"
                        y3="1.52245"
                        z3="0.44563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.87744"
                        y3="-2.19397"
                        z3="1.94153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.34888"
                        y3="-4.15723"
                        z3="0.18883"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38825"
                        y3="1.00503"
                        z3="1.15908"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.27497"
                        y3="-1.74294"
                        z3="-2.31959"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.6166"
                        y3="2.96924"
                        z3="0.73588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5778"
                        y3="-1.32474"
                        z3="0.05316"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.28291"
                        y3="-3.05987"
                        z3="-0.01274"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1513"
                        y3="-2.83105"
                        z3="-1.51976"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.74232"
                        y3="-3.64397"
                        z3="-1.41913"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.60681"
                        y3="0.6794"
                        z3="-0.99452"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.32048"
                        y3="1.83498"
                        z3="-0.55251"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.29466"
                        y3="-1.67514"
                        z3="-0.38196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.61616"
                        y3="-2.2915"
                        z3="-0.31704"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.26806"
                        y3="-3.04363"
                        z3="2.29527"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.49105"
                        y3="-1.26505"
                        z3="2.39213"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.91179"
                        y3="-2.32953"
                        z3="2.30663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.44654"
                        y3="-3.67202"
                        z3="0.77945"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.1170"
                        y3="-4.54493"
                        z3="0.88119"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.08956"
                        y3="-5.01999"
                        z3="-0.3463"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.15494"
                        y3="1.80102"
                        z3="1.19435"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.86326"
                        y3="0.05937"
                        z3="1.47793"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.59208"
                        y3="1.25343"
                        z3="1.88184"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.66551"
                        y3="-2.74507"
                        z3="-2.57593"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.90778"
                        y3="-0.99013"
                        z3="-2.82418"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.24893"
                        y3="-1.65597"
                        z3="-2.71616"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.39388"
                        y3="3.33536"
                        z3="1.01538"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.32149"
                        y3="4.74663"
                        z3="1.2478"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C13H22N6O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.17749999999984</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/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/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-10231.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=000254411-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254411</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 14 14 14 14 14 14 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="44">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="44">0 0 0 2 2 2 2 2 2 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000231 0.000060 0.063072 0.015832</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">-5.946990e-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">1959.6253096760</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.133401"
                                 y3="0.959361"
                                 z3="1.605252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.323699"
                                 y3="0.848764"
                                 z3="-0.669474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.810129"
                                 y3="3.382931"
                                 z3="0.662463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.53835"
                                 y3="-1.941439"
                                 z3="-0.210016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.803534"
                                 y3="-0.199099"
                                 z3="-0.386129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.596067"
                                 y3="-1.002437"
                                 z3="-0.308061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.105252"
                                 y3="1.301983"
                                 z3="0.270191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.633328"
                                 y3="0.8240"
                                 z3="0.424229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.463288"
                                 y3="3.75696"
                                 z3="1.056916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.740244"
                                 y3="-0.822038"
                                 z3="-0.065409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.889492"
                                 y3="-2.113188"
                                 z3="0.397489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.942462"
                                 y3="-3.158816"
                                 z3="-0.82825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.468631"
                                 y3="0.034885"
                                 z3="-0.139022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.801828"
                                 y3="0.885923"
                                 z3="-0.264421">
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
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                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.17749999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.529887 9.018143 8.567118 6.434479 2.489842 2.511644 5.388327 4.507286 9.618618 8.821769 8.660403 7.035573 1.792181 1.777346 0.000000 5.911651 6.062308 7.408007 2.813138 4.356051 2.886471 5.043209 5.461315 7.434179 3.200726 3.702021 2.185729 3.953405 5.755213 3.871261 4.517651 5.248802 3.818884 1.103160 6.128292 4.617945 6.725953 4.715139 3.861487 2.520121 3.102527 6.276117 6.353005 4.488254 2.795601 3.172007 4.125974 4.809324 0.000000 5.906552 6.030423 7.961108 2.854194 5.988564 4.110736 6.284751 5.597630 8.452783 3.859780 3.047796 2.207702 5.357331 7.416294 5.575102 5.087357 6.147506 3.122574 1.104386 7.822212 6.114367 7.532210 4.136521 2.774106 3.103950 2.548375 7.973320 7.902526 6.254379 4.522185 2.361878 3.863752 3.840669 1.793592 0.000000 7.067434 6.796839 8.673837 3.485129 5.532469 4.049534 6.432651 6.493075 8.896263 4.288386 4.228173 2.182042 5.243715 6.976204 4.735768 5.712834 6.597873 4.692928 1.105866 7.552861 4.977929 8.093050 5.221488 3.914952 2.495295 2.529859 7.301283 7.581025 5.373280 3.718763 4.054900 5.315832 5.503396 1.792138 1.785546 0.000000 8.341087 8.733148 7.162225 7.796044 3.468065 5.558766 4.183664 7.886995 5.084894 6.574234 8.981581 8.115979 4.299529 2.190049 4.318553 6.544054 5.442601 9.002067 8.173360 1.105735 5.333075 5.906399 9.345230 9.812367 7.548411 9.167899 2.519851 2.533354 3.912610 5.047616 8.932160 8.324450 10.025176 7.231547 8.927836 8.634683 0.000000 8.048149 8.500630 7.499674 6.916137 2.789978 4.746166 4.138274 7.608791 5.762737 5.878604 8.123574 7.027200 3.760135 2.201275 3.198225 6.190541 5.397633 8.075319 6.826997 1.105243 4.493567 6.248742 8.671628 8.849393 6.518157 8.108105 2.561881 3.107347 2.605958 3.714562 7.819994 7.528320 9.132089 5.823960 7.570937 7.205265 1.788529 0.000000 6.737591 7.382481 5.933428 6.395655 2.806304 4.342894 2.963800 6.408182 4.091153 5.183475 7.453069 6.882922 3.174554 2.187578 3.879433 5.098912 4.090673 7.330951 6.904546 1.103619 5.170185 4.687243 7.835705 8.334239 6.501285 7.958445 3.103651 2.517542 3.767616 4.284166 7.278525 6.603605 8.326237 5.947248 7.536426 7.522502 1.793042 1.790195 0.000000 8.799446 8.086979 8.833017 5.772651 3.467016 4.195410 5.570813 7.836743 8.107292 5.423229 7.225545 4.945598 4.300342 4.306481 2.189537 6.519273 6.519705 7.970022 5.074782 5.341898 1.105669 7.871329 7.835490 7.412795 3.961173 5.602752 3.887658 5.018977 2.520733 2.531682 7.682767 8.048305 9.023720 4.741262 6.169562 4.788937 6.091006 5.072798 5.988750 0.000000 8.543916 7.766498 7.998420 6.115481 2.790904 4.159134 4.762668 7.525239 7.032937 5.407692 7.605474 5.675538 3.769632 3.175394 2.202596 6.169730 5.840826 8.378562 6.101466 4.480825 1.105341 6.987167 8.026508 7.993371 4.643982 6.398489 2.573633 3.672411 2.565804 3.106053 8.280490 8.260164 9.448006 5.670876 7.184336 6.079346 5.049203 4.530177 5.223007 1.788897 0.000000 7.381329 6.443351 7.299420 4.550356 2.803411 2.992993 4.356118 6.312583 6.835525 4.081309 6.025549 4.000968 3.179543 3.857945 2.186318 5.065131 5.122303 6.947169 4.630760 5.164793 1.103446 6.443626 6.459843 6.315115 2.928017 4.643764 3.738658 4.244564 3.103854 2.508895 6.887905 6.979599 7.977256 4.419548 5.711086 4.647128 5.973922 5.231398 5.604490 1.792350 1.790750 0.000000 5.146807 5.592627 3.223742 6.159886 4.055088 4.604833 2.184773 4.782763 1.022488 4.796515 6.958144 7.143654 3.497336 3.665491 5.530343 3.901196 2.498819 7.048080 7.736881 3.797017 6.360000 2.062575 6.881862 7.989269 6.843906 8.029552 4.627820 2.901930 5.955852 5.910238 7.465885 6.176718 7.868198 7.075061 8.271727 8.565468 4.065924 4.794017 3.149170 7.418182 6.306479 6.290377 0.000000 5.138814 5.670684 2.597320 7.093269 5.769794 5.962203 3.665460 4.979579 1.017836 5.819093 7.621712 8.270648 5.043784 5.413377 7.240177 4.600998 3.367720 7.673741 8.991637 5.526849 7.972692 2.073932 7.313898 8.690345 8.081092 9.042898 6.319365 4.551133 7.725372 7.566347 8.275932 6.734987 8.313473 8.432594 9.409394 9.898573 5.660541 6.530776 4.827139 9.051463 7.896382 7.773111 1.787664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22N6O3</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="-3.256771"
                                 y3="1.423999"
                                 z3="0.655216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.075078"
                                 y3="0.869293"
                                 z3="-1.554335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.650203"
                                 y3="3.574748"
                                 z3="-0.48794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.564219"
                                 y3="-1.82228"
                                 z3="-0.267265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.845433"
                                 y3="-0.269924"
                                 z3="-0.014522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.610452"
                                 y3="-0.980623"
                                 z3="-0.169845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.157104"
                                 y3="1.377801"
                                 z3="0.037534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.577695"
                                 y3="1.043136"
                                 z3="-0.372894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.545377"
                                 y3="3.956841"
                                 z3="0.217289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.734012"
                                 y3="-0.718882"
                                 z3="-0.202363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.005096"
                                 y3="-1.832698"
                                 z3="0.117327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.949982"
                                 y3="-3.154113"
                                 z3="-0.528483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.504896"
                                 y3="0.04516"
                                 z3="-0.052719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.874378"
                                 y3="0.789729"
                                 z3="0.06965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.292852"
                                 y3="-1.679151"
                                 z3="-0.064808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.162954"
                                 y3="0.669589"
                                 z3="-0.183443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.171503"
                                 y3="1.665388"
                                 z3="-0.067155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.253244"
                                 y3="-1.605639"
                                 z3="1.626498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.594776"
                                 y3="-3.946708"
                                 z3="0.747934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.223757"
                                 y3="1.172858"
                                 z3="1.524152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.534466"
                                 y3="-2.179275"
                                 z3="-1.505687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.512771"
                                 y3="3.151128"
                                 z3="-0.130393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.577528"
                                 y3="-1.109639"
                                 z3="-0.485575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.382498"
                                 y3="-2.830772"
                                 z3="-0.166738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.036906"
                                 y3="-2.992082"
                                 z3="-1.121437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.669398"
                                 y3="-3.724686"
                                 z3="-1.145882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.774747"
                                 y3="0.420263"
                                 z3="-0.456204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.506202"
                                 y3="1.675597"
                                 z3="-0.473557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.222266"
                                 y3="-1.756283"
                                 z3="0.530681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.521592"
                                 y3="-2.300991"
                                 z3="0.418998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.763805"
                                 y3="-2.384622"
                                 z3="2.236434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.890515"
                                 y3="-0.616757"
                                 z3="1.951729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.340029"
                                 y3="-1.63746"
                                 z3="1.82512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.120317"
                                 y3="-3.37601"
                                 z3="1.364301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.48897"
                                 y3="-4.167916"
                                 z3="1.357158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.127562"
                                 y3="-4.910279"
                                 z3="0.471924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.021311"
                                 y3="1.93857"
                                 z3="1.539692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.580814"
                                 y3="0.296601"
                                 z3="2.095331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.335834"
                                 y3="1.581652"
                                 z3="2.036456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.899947"
                                 y3="-3.222727"
                                 z3="-1.494102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.286783"
                                 y3="-1.559355"
                                 z3="-2.026741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.595304"
                                 y3="-2.14452"
                                 z3="-2.083927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.442494"
                                 y3="3.509901"
                                 z3="0.419549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.434794"
                                 y3="4.968231"
                                 z3="0.188127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.17749999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3191544 0.2488321 0.1565717</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13787 LenP2D= 43189.</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= 264 RedAO= T EigKep= 1.11D-03 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.74030342781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.84819195081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107888523000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.66536786745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.182824083363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.93732362462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.271955757171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.80634338878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.130980235847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.12407929123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317735902455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.10382030139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020258989840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.27275096761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168930666216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.34571689169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072965924083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35130141912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005584527435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35631054877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005009129642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35657445828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263909516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35660573078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031272496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35661169388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005963100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652405674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087637137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652421498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652429886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652436185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652461289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652462780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652462822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652462843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652462840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.35652462843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1061.35652463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.056435383021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.396177652989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.318760435663e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231334 IEndB=      231334 NGot=   939524096 MDV=   327475073</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475073 LenY=   327404936</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523388 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=621135277.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.81D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 5.78D+02 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.43D+00 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.16D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.16D-07 2.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.89D-12 2.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.68D-15 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 624 with 135 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 215.36 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">276.233 7.534 232.140 5.050 5.680 137.714</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">558.029 21.788 400.573 27.388 29.474 290.548</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">PT4887.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T10:13:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.78987 -18.78894 -18.73729 -14.20107 -14.04414 -14.03910 -14.01866 -14.00895 -14.00383 -10.01267 -10.01021 -10.00848 -9.97474 -9.96472 -9.94352 -9.94220 -9.94084 -9.93957 -9.89822 -9.89707 -9.89571 -9.88868 -1.09699 -0.95195 -0.94098 -0.93821 -0.89403 -0.86185 -0.83286 -0.81239 -0.76257 -0.70984 -0.70546 -0.69371 -0.68071 -0.64588 -0.62566 -0.58955 -0.58719 -0.58512 -0.57475 -0.53379 -0.52278 -0.50907 -0.49521 -0.47861 -0.47486 -0.45763 -0.44582 -0.43637 -0.43434 -0.42862 -0.41811 -0.41404 -0.40237 -0.40004 -0.39596 -0.38626 -0.37903 -0.37825 -0.35877 -0.35690 -0.34856 -0.34688 -0.34529 -0.34196 -0.33530 -0.32577 -0.32273 -0.31756 -0.31533 -0.30643 -0.30236 -0.28613 -0.28101 -0.25478 -0.23919 -0.23443 -0.22720 -0.22270 -0.20487 -0.20258 -0.19074</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.11910 -0.09015 -0.04612 0.00680 0.05371 0.06350 0.07019 0.07457 0.08156 0.08225 0.08523 0.08859 0.08948 0.09455 0.09868 0.10604 0.10851 0.11711 0.12043 0.12948 0.13130 0.13686 0.14555 0.14817 0.15262 0.15933 0.16213 0.16943 0.17074 0.17347 0.17712 0.18368 0.19098 0.19381 0.19732 0.19836 0.20317 0.20562 0.21601 0.22066 0.22901 0.23312 0.23362 0.24104 0.24340 0.25132 0.25465 0.25509 0.26190 0.27094 0.27930 0.28001 0.28758 0.29201 0.29798 0.30382 0.31037 0.32075 0.32563 0.32843 0.33303 0.33668 0.34580 0.35122 0.35300 0.37420 0.37535 0.38708 0.39469 0.40111 0.40783 0.41268 0.42240 0.42484 0.42620 0.43513 0.44566 0.44818 0.45439 0.48150 0.48633 0.49263 0.50057 0.50484 0.51461 0.52752 0.54191 0.55219 0.55576 0.57261 0.58743 0.60667 0.63442 0.63639 0.66168 0.67853 0.69310 0.70694 0.70890 0.72133 0.74301 0.74934 0.75748 0.77371 0.78488 0.79419 0.80585 0.82136 0.82850 0.84496 0.86162 0.86827 0.87104 0.87701 0.89189 0.90228 0.90667 0.92672 0.93843 0.95513 0.95720 0.97095 0.99453 1.00734 1.01326 1.02981 1.03878 1.05475 1.05979 1.07305 1.08471 1.08724 1.09357 1.10344 1.10997 1.12361 1.13121 1.13752 1.14773 1.16122 1.16715 1.18830 1.20236 1.21196 1.24053 1.25374 1.29246 1.34547 1.36937 1.40091 1.42555 1.42929 1.45091 1.50833 1.53483 1.60068 1.68025 1.71170 1.77987 22.31370 22.45322 22.50478 22.51859 22.52751 22.52996 22.54096 22.60025 22.61331 22.62035 22.63895 22.65025 22.74460 31.35097 31.45856 31.49756 31.53859 31.56253 31.59733 41.50929 41.53701 41.57390</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O N N N N N N 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="44">-0.179945 -0.194103 -0.240276 -0.156187 -0.117315 -0.131842 -0.149202 0.003864 -0.614988 0.240178 -0.380984 -0.357730 0.014574 -0.353683 -0.351510 0.184672 0.021894 -0.663746 -0.673487 -0.664661 -0.662214 0.165479 0.269633 0.212070 0.249005 0.216761 0.212663 0.243125 0.210475 0.249546 0.212445 0.257271 0.225753 0.242414 0.217163 0.215587 0.216554 0.214357 0.240173 0.215813 0.212843 0.240812 0.353609 0.333140</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.179945 -0.194103 -0.240276 -0.156187 -0.117315 -0.131842 -0.149202 0.003864 0.071762 0.240178 0.100720 0.108035 0.014574 0.102105 0.108512 0.184672 0.021894 0.031724 0.001677 0.006422 0.007255 0.165479</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">2.82039206e+00 -1.85240076e+00 6.65361814e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76232731e+02 7.53379795e+00 2.32139908e+02 5.04963424e+00 5.67956886e+00 1.37713960e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2668 -0.0003 0.0004 0.0008 2.8740 6.0146 29.3313 32.6801 42.8349</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">29.2700 32.5923 42.7264 46.6184 47.8655 64.5105 69.2264 85.9837 105.9726 122.7362 136.6551 146.4577 159.8879 174.4364 187.6645 199.7582 205.7296 216.3566 216.9021 228.9075 235.2929 269.1118 296.5383 305.7820 310.0903 335.1398 354.8065 400.9383 432.1316 449.5983 471.5858 496.4437 508.0846 544.5466 548.4320 582.6222 597.7938 602.1814 612.0853 666.8689 690.5270 714.0430 739.4948 742.8201 765.4686 773.3625 776.6756 784.6049 792.2350 812.4177 826.0517 919.5009 934.5678 942.0387 974.8423 1026.6528 1034.5054 1067.9302 1069.2125 1076.4635 1078.4650 1084.4993 1091.5870 1096.1064 1096.8170 1172.1481 1182.9353 1192.2983 1212.3395 1231.3113 1267.4974 1282.5903 1296.3115 1302.3501 1317.9546 1326.1291 1341.6152 1346.2780 1358.7055 1360.3181 1361.4461 1371.2691 1379.8370 1380.8159 1383.9328 1395.6937 1436.4624 1450.9372 1456.3815 1462.4118 1465.4194 1466.8963 1468.0788 1468.5867 1479.1506 1481.4870 1481.9891 1484.1408 1485.2094 1510.1702 1538.1255 1549.6414 1559.9521 1642.2587 2983.5239 2983.6548 2987.0140 2994.3339 3000.7145 3004.5571 3007.5977 3027.8046 3066.8505 3068.4347 3074.3806 3077.5396 3083.7619 3083.9933 3089.9688 3091.8546 3097.3656 3099.0492 3105.9324 3111.1153 3487.7909 3667.9806</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.8294 3.6507 2.9647 7.1620 3.2880 2.7756 3.2908 3.6072 7.0635 4.1196 3.1932 2.5711 4.2287 4.4622 4.8244 3.5018 1.1291 1.1113 6.7953 1.2999 1.2358 4.8787 2.6182 3.6748 2.9133 2.6035 3.7256 3.0160 3.6616 3.8727 3.3619 2.8267 3.4922 4.4816 3.0697 3.6533 3.0561 5.3322 2.7362 1.0758 9.9985 7.7868 7.4911 5.5143 1.7826 1.4384 1.2355 1.4013 9.1250 1.5472 2.6380 2.2183 2.2160 2.6496 3.0332 4.0549 3.3064 1.9521 2.3036 2.0726 2.0041 1.8769 2.5485 1.8260 1.7716 3.2459 2.2174 2.9943 4.3006 3.4769 2.1815 1.7899 1.3231 1.4210 1.7757 2.5931 1.4639 1.2520 1.5297 2.4121 1.9755 2.4698 1.2351 1.2442 1.3022 1.2358 2.4085 1.3808 1.1959 1.4627 1.0500 1.0541 1.1371 1.0517 1.6542 1.0834 1.0804 1.0738 1.0600 1.4731 1.5538 3.3993 2.6759 6.5169 1.0355 1.0354 1.0355 1.0359 1.0636 1.0662 1.0636 1.0632 1.0992 1.0994 1.0994 1.0999 1.0982 1.0988 1.0967 1.0973 1.1022 1.1023 1.1016 1.1019 1.0463 1.1026</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0024 0.0023 0.0032 0.0092 0.0044 0.0068 0.0093 0.0157 0.0467 0.0366 0.0351 0.0325 0.0637 0.0800 0.1001 0.0823 0.0282 0.0306 0.1884 0.0401 0.0403 0.2082 0.1356 0.2024 0.1650 0.1723 0.2763 0.2857 0.4029 0.4612 0.4405 0.4105 0.5312 0.7830 0.5440 0.7307 0.6434 1.1392 0.6040 0.2819 2.8090 2.3391 2.4136 1.7927 0.6154 0.5069 0.4391 0.5083 3.3744 0.6017 1.0606 1.1050 1.1404 1.3854 1.6983 2.5181 2.0849 1.3117 1.5516 1.4150 1.3733 1.3006 1.7892 1.2926 1.2557 2.6276 1.8282 2.5079 3.7241 3.1058 2.0649 1.7348 1.3099 1.4200 1.8173 2.6868 1.5525 1.3370 1.6638 2.6299 2.1573 2.7362 1.3855 1.3977 1.4695 1.4184 2.9281 1.7127 1.4945 1.8431 1.3285 1.3363 1.4440 1.3365 2.1324 1.4009 1.3980 1.3936 1.3776 1.9794 2.1658 4.8095 3.8366 10.3556 5.4306 5.4309 5.4436 5.4721 5.6427 5.6711 5.6684 5.7426 6.0911 6.0990 6.1223 6.1380 6.1533 6.1575 6.1693 6.1805 6.2301 6.2372 6.2612 6.2837 7.4987 8.7400</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">4.7972 0.5592 0.3008 0.5443 0.3377 0.1954 1.4041 1.1587 2.9884 0.8349 4.3209 2.0502 0.2332 7.8616 1.1004 2.1421 0.0516 1.0031 2.2697 0.6048 0.0269 3.1265 2.2976 6.6175 4.9450 2.4387 9.0147 0.6498 4.8448 5.9717 32.1668 1.1134 3.5582 8.0303 33.3834 29.5610 48.5337 8.8455 66.5601 68.6252 4.8379 2.2336 26.6013 42.6522 6.5237 5.3516 4.1420 8.1240 1.5321 26.1348 7.8289 0.1198 3.2086 5.1726 4.9804 30.6361 23.6211 14.4480 1.0482 12.3851 36.0619 9.3761 20.3494 18.5094 21.2583 25.8179 8.3847 41.1273 85.1217 158.0739 14.0372 76.8242 3.6992 22.2223 16.7248 41.9170 46.5442 3.0457 123.4848 101.2829 123.7966 91.8057 19.5876 4.2108 24.2869 8.8592 192.2277 15.0535 14.6069 34.1438 5.5140 6.7965 34.8884 9.0527 12.5602 15.3576 7.5894 16.5935 15.3548 86.7521 561.0021 718.8831 259.9346 185.8802 27.8470 30.4782 25.2640 27.0789 35.5662 36.4103 56.6916 50.0927 5.2727 0.9914 11.2381 9.3092 65.9468 14.5859 29.1791 37.5526 6.9490 69.1581 17.9625 29.0103 37.8603 88.8116</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 8 7 7 7 7 7 7 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>
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                        z3="-0.669474"/>
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                        x3="-1.810129"
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                        z3="0.662463"/>
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                        id="a32"
                        x3="-2.491048"
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                        id="a33"
                        x3="-3.911792"
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                        id="a34"
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                        y3="-3.67202"
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                        id="a35"
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                        x3="0.089559"
                        y3="-5.019988"
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                        id="a37"
                        x3="5.154935"
                        y3="1.801018"
                        z3="1.194352"/>
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                        id="a38"
                        x3="4.863255"
                        y3="0.059369"
                        z3="1.477932"/>
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                        id="a39"
                        x3="3.592084"
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                        x3="0.321485"
                        y3="4.746629"
                        z3="1.247801"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.17749999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N6O3/c1-5-17(6-2)12-10(19(21)22)9(11(14)20)15-13(16-12)18(7-3)8-4/h5-8,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,11,12,14,15,17,16,22,10,13,9,7,6,4,5,8,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1,22.1/rA:44O1O1O1NNN2N2NNC3CCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;;s4s6;s4;s4;s5s6s7;s5;s5;s8s10;s7s16;s11;s12;s14;s15;s3s9s17;s11;s11;s12;s12;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
