<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000196015</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.62184"
                        y3="1.89731"
                        z3="-0.23816"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.85201"
                        y3="0.29439"
                        z3="-0.11863"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.46723"
                        y3="-0.86814"
                        z3="0.22583"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.03605"
                        y3="0.23078"
                        z3="0.10536"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.42742"
                        y3="-2.29664"
                        z3="0.11203"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.46069"
                        y3="-0.54587"
                        z3="-0.58772"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.42709"
                        y3="-1.18754"
                        z3="1.33595"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.12341"
                        y3="-1.54078"
                        z3="0.05094"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.48667"
                        y3="-1.91321"
                        z3="1.21224"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.05886"
                        y3="0.96305"
                        z3="-0.69758"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20942"
                        y3="-0.4368"
                        z3="1.14008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.10439"
                        y3="-0.12482"
                        z3="-1.02639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.24419"
                        y3="-1.52545"
                        z3="0.79631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.62587"
                        y3="1.01116"
                        z3="-0.12871"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.52047"
                        y3="-1.8867"
                        z3="-0.06055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.40682"
                        y3="0.28189"
                        z3="-0.00963"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.57333"
                        y3="2.40521"
                        z3="-0.35411"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.83199"
                        y3="0.98447"
                        z3="-0.06109"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.34863"
                        y3="3.0585"
                        z3="-0.43255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8553"
                        y3="2.36717"
                        z3="-0.27516"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.42397"
                        y3="-1.13884"
                        z3="0.06738"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.34115"
                        y3="0.74714"
                        z3="0.00051"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.38418"
                        y3="-0.30956"
                        z3="0.21328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.49874"
                        y3="1.71023"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.77512"
                        y3="1.49059"
                        z3="-1.63384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.31149"
                        y3="-0.89922"
                        z3="1.59761"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.63456"
                        y3="0.26444"
                        z3="1.8954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.02239"
                        y3="0.3632"
                        z3="-1.41854"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.71295"
                        y3="-0.78902"
                        z3="-1.82811"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.78838"
                        y3="-2.27666"
                        z3="0.11351"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.53568"
                        y3="-2.05977"
                        z3="1.72606"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.23461"
                        y3="-2.66148"
                        z3="-0.78739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.42257"
                        y3="-1.37548"
                        z3="-0.43367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.80204"
                        y3="-2.38402"
                        z3="0.88215"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.48962"
                        y3="2.98262"
                        z3="-0.44771"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.32168"
                        y3="4.13748"
                        z3="-0.6061"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.80315"
                        y3="2.91349"
                        z3="-0.3245"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.93262"
                        y3="-0.76233"
                        z3="0.36071"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.99107"
                        y3="-1.94657"
                        z3="-0.30155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2027999999998</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/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/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-18152.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=000196015.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000196015</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">22 10 11 14 12 13 15 18 22 38 21 8 23 9 23 9 39 12 24 25 13 26 27 28 29 30 31 16 17 32 33 34 18 21 19 35 20 20 36 37 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2077 1.4963 1.4989 1.4203 1.5007 1.5011 1.4929 1.4302 1.4075 1.0306 1.1587 1.3553 1.3625 1.2902 1.4259 1.3758 1.0207 1.5442 1.1129 1.1115 1.5408 1.1088 1.1149 1.1112 1.1123 1.1128 1.1113 1.4255 1.4131 1.1001 1.102 1.1024 1.4251 1.4229 1.3903 1.0871 1.3994 1.3972 1.0932 1.0951 1.4999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 11 12 12 13 18 18 22 8 9 6 6 9 7 2 2 2 12 12 24 2 2 2 13 13 26 3 3 3 10 10 28 3 3 3 11 11 30 2 2 16 3 3 3 32 32 33 14 14 18 14 14 19 4 4 16 17 17 20 18 18 19 1 1 4 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 14 14 13 15 15 22 38 38 23 23 9 39 39 8 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 16 17 17 32 33 34 33 34 34 18 21 21 19 35 35 16 20 20 20 36 36 19 37 37 4 23 23 7 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.524 117.9072 117.2576 109.694 110.3917 110.4235 125.3549 116.8819 117.7132 103.6881 107.1903 111.7258 123.0104 125.263 107.9854 108.2803 112.1004 109.3984 109.8067 109.1377 108.0806 108.5084 110.907 110.6718 109.9536 109.8442 106.9513 109.5697 108.1956 113.0005 108.9719 109.6261 107.3761 108.8191 113.3381 108.3484 109.8023 109.2207 107.2308 118.6518 122.0781 119.0913 115.082 109.0245 108.9013 108.4044 108.2781 106.842 119.2187 120.3319 120.3101 120.3522 120.4227 119.2131 117.8922 121.6338 120.4733 121.3451 119.6355 119.0132 119.4581 120.946 119.5955 125.424 122.5023 112.0727 109.4096 126.0316 124.5004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5502</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8769</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 22 22 38 38 18 18 38 38 23 23 8 8 23 9 9 6 39 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 17 17 2 2 16 16 14 14 21 21 14 14 35 35 4 4 16 16 17 17 36 36 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 22 22 22 22 8 8 23 23 9 23 23 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">12 24 25 12 24 25 13 26 27 13 26 27 16 17 16 17 10 28 29 10 28 29 11 30 31 11 30 31 32 33 34 32 33 34 16 20 16 20 1 23 1 23 9 39 7 22 8 6 22 7 7 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 18 21 18 21 19 35 19 35 4 20 4 20 20 36 20 36 19 37 19 37 18 37 18 37 6 7 6 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-60.6209 60.6641 -179.4608 160.6444 -78.0706 41.8046 61.5143 -177.6141 -59.0777 -159.4549 -38.5833 79.9532 -159.478 15.6163 64.5365 -120.3692 -60.4914 -179.1798 62.067 177.6062 58.9179 -59.8354 60.7925 -61.6764 179.4425 -177.3242 60.2069 -58.6741 60.8916 -61.122 -177.3538 -60.5792 177.4072 61.1754 175.8367 -3.8434 -6.8041 173.5158 0.3533 -179.2817 -176.9861 3.3789 -0.1155 -179.7881 -0.0578 177.2542 -0.2805 0.2188 -177.1435 0.2611 179.9249 59.4875 177.694 -65.0565 -63.2039 55.0026 172.2521 178.4922 -63.3012 53.9483 -60.5826 63.9966 -178.6834 177.9585 -57.4623 59.8578 60.5207 -174.9001 -57.58 178.0188 2.2959 2.7753 -172.9476 -176.3028 4.9653 -1.2294 -179.9613 177.9819 -2.3342 -6.2943 173.3897 -0.8405 -179.9271 177.9067 -1.1799 179.9701 0.1903 0.2981 -179.4816 1.3141 -178.9031 -179.5938 0.189 -48.6361 128.2872 131.0113 -52.0655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14535 NPrTT= 75222 LenC2= 11810 LenP2D= 37305.</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= 262 RedAO= T EigKep= 3.75D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 13 out of a maximum of 219</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="111">0.00163 0.00405 0.00463 0.00487 0.00729 0.00878 0.01233 0.01333 0.01403 0.01472 0.01522 0.01615 0.01740 0.01755 0.01772 0.01820 0.01833 0.01960 0.02072 0.02106 0.02141 0.02176 0.02514 0.02678 0.02871 0.04052 0.04414 0.04704 0.05340 0.05577 0.06064 0.06113 0.06710 0.06854 0.07290 0.07398 0.07663 0.08529 0.08732 0.08764 0.08901 0.08973 0.09442 0.09703 0.12614 0.14594 0.15461 0.15937 0.15960 0.15993 0.15997 0.16001 0.16014 0.16040 0.16346 0.17420 0.20941 0.22021 0.22081 0.22524 0.23232 0.23783 0.24773 0.24918 0.25096 0.25165 0.27038 0.27370 0.28352 0.29291 0.30070 0.30737 0.31877 0.32039 0.32126 0.32282 0.32352 0.32393 0.32416 0.32448 0.32484 0.32518 0.33097 0.33384 0.33454 0.33597 0.34029 0.34447 0.34708 0.35010 0.35386 0.37495 0.39406 0.39816 0.40443 0.41733 0.42483 0.42800 0.43161 0.44142 0.44402 0.44658 0.45479 0.47711 0.48909 0.49575 0.53318 0.55821 0.58561 0.94211 1.20860</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.16023525D-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">0.00206067 0.00000334 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000234 0.00000073 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">2.38665 2.79413 2.80946 2.65191 2.79716 2.80392 2.78935 2.67495 2.63443 1.95014 2.26776 2.58033 2.58549 2.55019 2.64462 2.63682 1.92821 2.91467 2.10344 2.08469 2.90257 2.07642 2.10239 2.09054 2.11769 2.11380 2.08947 2.72574 2.69553 2.11464 2.08790 2.08722 2.72061 2.70496 2.65638 2.06544 2.67352 2.66732 2.07026 2.05940 2.82912 1.95126 2.10447 2.13265 1.92965 1.96085 1.96442 2.22785 2.04762 2.00771 1.76043 1.87869 2.01074 2.13931 2.13313 1.81219 1.91384 1.94021 1.90982 1.90360 1.89672 1.89907 1.93044 1.93084 1.89722 1.91953 1.89475 1.89009 1.93775 1.89787 1.94941 1.90002 1.89324 1.88426 1.91441 1.95629 1.89684 1.90282 1.90594 1.88684 2.11453 2.11610 2.05193 1.97753 1.91420 1.91269 1.88652 1.88547 1.88501 2.10593 2.11087 2.06323 2.10715 2.08939 2.08542 2.04718 2.13879 2.09698 2.13238 2.07811 2.07229 2.07003 2.08944 2.12370 2.20896 2.13645 1.93777 1.96273 2.17750 2.14295 3.17570 3.17115 -0.97457 1.13176 -3.05341 2.61165 -1.56521 0.53281 0.99462 3.12592 -1.08406 -2.59988 -0.46858 1.60463 -2.77231 0.33044 0.86074 -2.31969 -1.02094 -3.11090 1.09468 3.05156 0.96160 -1.11600 1.01803 -1.09823 3.10060 -3.05646 1.11047 -0.97389 1.09021 -1.01935 -3.08585 -1.10165 3.07198 1.00548 3.12909 0.01108 -0.00762 -3.12563 0.00300 3.13993 3.13980 -0.00645 -0.00017 3.14123 -0.00038 3.14008 -0.00083 0.00081 -3.13967 0.00065 -3.14075 0.98614 3.07482 -1.16215 -1.14222 0.94646 2.99267 3.07303 -1.12148 0.92474 -0.99901 1.14913 -3.07599 -3.13694 -0.98879 1.06927 1.08116 -3.05389 -0.99582 -3.11026 0.11809 0.06879 -2.98605 3.13825 0.05014 -0.04083 -3.12894 3.11671 -0.04787 -0.10932 3.00929 -0.00917 -3.11970 3.07906 -0.03147 3.11445 -0.01976 -0.00291 -3.13712 0.03167 -3.11745 -3.14089 -0.00682 -0.01907 3.12127 3.12695 -0.01589</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="209">-0.00003 0.00000 -0.00004 -0.00002 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00009 -0.00013 0.00013 0.00012 -0.00002 -0.00011 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00007 -0.00004 0.00014 -0.00008 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00005 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00006 -0.00006 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00002 -0.00005</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="209">0.00030 -0.00001 -0.00022 -0.00026 -0.00022 -0.00019 -0.00025 0.00013 -0.00018 0.00002 -0.00015 -0.00044 0.00059 0.00056 -0.00027 -0.00013 0.00000 0.00010 -0.00013 0.00001 0.00004 0.00000 -0.00009 0.00007 -0.00006 -0.00004 0.00006 0.00012 0.00028 0.00000 0.00006 0.00007 0.00005 0.00009 0.00001 0.00004 -0.00011 0.00014 0.00001 0.00001 0.00011 0.00010 0.00052 0.00056 0.00008 0.00042 0.00031 0.00008 -0.00003 -0.00005 -0.00006 -0.00025 0.00015 -0.00010 -0.00005 0.00007 0.00021 -0.00014 0.00020 -0.00007 -0.00018 -0.00002 0.00017 0.00027 -0.00013 -0.00013 -0.00006 -0.00014 0.00001 0.00011 0.00015 -0.00013 -0.00001 -0.00014 -0.00003 0.00013 0.00015 0.00005 -0.00017 -0.00015 0.00042 -0.00020 -0.00020 0.00018 0.00001 -0.00004 -0.00002 -0.00005 -0.00009 -0.00006 0.00024 -0.00020 0.00014 0.00003 -0.00018 -0.00026 -0.00002 0.00028 0.00002 -0.00011 0.00009 -0.00020 -0.00004 0.00024 0.00010 -0.00003 -0.00006 0.00009 -0.00019 0.00010 -0.00064 0.00053 0.00060 0.00055 0.00057 -0.00215 -0.00219 -0.00217 -0.00047 -0.00033 -0.00042 0.00231 0.00245 0.00236 0.00063 0.00112 -0.00228 -0.00179 0.00003 0.00011 0.00013 -0.00078 -0.00069 -0.00068 0.00011 -0.00003 -0.00002 0.00097 0.00084 0.00085 0.00071 0.00061 0.00073 0.00001 -0.00009 0.00003 -0.00089 -0.00112 -0.00095 -0.00118 -0.00141 0.00146 -0.00135 0.00152 0.00020 -0.00031 0.00062 -0.00009 0.00123 -0.00124 -0.00055 -0.00093 -0.00042 -0.00039 -0.00033 -0.00057 -0.00030 -0.00024 -0.00049 -0.00013 -0.00007 -0.00031 0.00010 0.00028 0.00003 -0.00027 -0.00009 -0.00034 0.00001 0.00019 -0.00006 0.00080 0.00105 0.00034 0.00058 -0.00069 -0.00047 -0.00021 0.00001 -0.00050 -0.00028 -0.00072 -0.00050 0.00000 -0.00020 -0.00021 -0.00042 0.00030 0.00022 0.00007 -0.00001 0.00007 0.00015 0.00027 0.00035 0.00093 0.00016 -0.00179 -0.00257</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="209">0.00033 -0.00010 -0.00028 -0.00037 -0.00016 -0.00010 -0.00021 0.00009 -0.00020 0.00002 -0.00011 -0.00035 0.00043 0.00043 -0.00017 0.00002 -0.00001 0.00013 -0.00015 0.00000 0.00005 0.00000 -0.00010 0.00005 -0.00005 -0.00006 0.00005 0.00014 0.00027 0.00001 0.00006 0.00007 0.00014 0.00009 0.00003 0.00005 -0.00010 0.00017 0.00001 0.00002 0.00011 0.00010 0.00068 0.00081 0.00013 0.00038 0.00028 -0.00009 0.00004 0.00005 0.00001 -0.00004 0.00015 -0.00006 -0.00008 -0.00008 0.00010 -0.00013 0.00018 -0.00008 -0.00008 0.00000 0.00019 0.00021 -0.00016 0.00000 -0.00012 -0.00013 -0.00001 0.00008 0.00016 -0.00012 -0.00003 -0.00010 -0.00006 0.00013 0.00012 0.00003 -0.00011 -0.00012 0.00041 -0.00022 -0.00018 0.00015 0.00002 -0.00004 -0.00002 -0.00006 -0.00006 -0.00007 0.00014 -0.00008 0.00012 -0.00003 -0.00010 -0.00009 -0.00015 0.00025 0.00003 -0.00009 0.00007 -0.00018 -0.00007 0.00025 -0.00003 -0.00001 0.00005 -0.00004 -0.00009 0.00013 -0.00033 0.00058 0.00034 0.00022 0.00026 -0.00337 -0.00348 -0.00344 -0.00027 0.00000 -0.00013 0.00346 0.00373 0.00360 0.00096 0.00133 -0.00296 -0.00258 0.00007 0.00017 0.00014 -0.00070 -0.00060 -0.00063 -0.00008 -0.00017 -0.00018 0.00075 0.00066 0.00065 0.00070 0.00061 0.00070 -0.00001 -0.00010 -0.00001 -0.00084 -0.00091 -0.00080 -0.00087 -0.00168 0.00165 -0.00171 0.00161 0.00023 -0.00034 0.00078 -0.00030 0.00152 -0.00154 -0.00049 -0.00115 -0.00057 -0.00026 -0.00024 -0.00044 -0.00012 -0.00009 -0.00030 -0.00003 -0.00001 -0.00021 0.00019 0.00033 0.00015 -0.00019 -0.00005 -0.00024 0.00003 0.00017 -0.00002 0.00082 0.00097 0.00046 0.00061 -0.00067 -0.00049 -0.00030 -0.00012 -0.00040 -0.00033 -0.00053 -0.00047 -0.00002 -0.00014 -0.00020 -0.00032 0.00008 -0.00003 0.00001 -0.00010 0.00017 0.00028 0.00029 0.00040 0.00090 -0.00029 -0.00227 -0.00346</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="209">2.38698 2.79403 2.80917 2.65155 2.79700 2.80381 2.78914 2.67504 2.63423 1.95016 2.26765 2.57998 2.58592 2.55062 2.64444 2.63684 1.92820 2.91480 2.10330 2.08469 2.90262 2.07642 2.10229 2.09059 2.11764 2.11373 2.08952 2.72588 2.69580 2.11465 2.08796 2.08729 2.72075 2.70505 2.65641 2.06549 2.67342 2.66749 2.07027 2.05942 2.82923 1.95136 2.10514 2.13346 1.92977 1.96123 1.96470 2.22776 2.04766 2.00776 1.76044 1.87866 2.01089 2.13925 2.13305 1.81211 1.91394 1.94008 1.91000 1.90352 1.89664 1.89907 1.93063 1.93104 1.89706 1.91953 1.89463 1.88996 1.93774 1.89796 1.94957 1.89990 1.89322 1.88415 1.91435 1.95642 1.89696 1.90285 1.90583 1.88672 2.11495 2.11588 2.05175 1.97768 1.91422 1.91265 1.88649 1.88541 1.88495 2.10586 2.11101 2.06315 2.10727 2.08936 2.08532 2.04709 2.13863 2.09723 2.13241 2.07802 2.07236 2.06985 2.08937 2.12394 2.20893 2.13644 1.93782 1.96269 2.17741 2.14309 3.17537 3.17172 -0.97423 1.13198 -3.05314 2.60828 -1.56869 0.52937 0.99434 3.12592 -1.08419 -2.59642 -0.46485 1.60823 -2.77135 0.33178 0.85778 -2.32228 -1.02086 -3.11073 1.09483 3.05087 0.96100 -1.11663 1.01794 -1.09839 3.10042 -3.05572 1.11113 -0.97324 1.09090 -1.01874 -3.08515 -1.10166 3.07188 1.00547 3.12825 0.01017 -0.00841 -3.12650 0.00133 3.14159 3.13809 -0.00484 0.00006 3.14089 0.00040 3.13978 0.00069 -0.00073 -3.14016 -0.00049 -3.14132 0.98588 3.07459 -1.16259 -1.14234 0.94637 2.99237 3.07300 -1.12148 0.92453 -0.99882 1.14946 -3.07584 -3.13713 -0.98885 1.06903 1.08118 -3.05372 -0.99584 -3.10944 0.11906 0.06925 -2.98544 3.13758 0.04965 -0.04113 -3.12906 3.11632 -0.04820 -0.10984 3.00882 -0.00919 -3.11984 3.07886 -0.03179 3.11453 -0.01980 -0.00290 -3.13722 0.03184 -3.11717 -3.14060 -0.00642 -0.01818 3.12098 3.12468 -0.01935</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">0.000143 0.000029 0.008882 0.002061</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">-8.317119e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">22 10 11 14 12 13 15 18 22 38 21 8 23 9 23 9 39 12 24 25 13 26 27 28 29 30 31 16 17 32 33 34 18 21 19 35 20 20 36 37 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.263 1.4786 1.4867 1.4033 1.4802 1.4838 1.4761 1.4155 1.3941 1.032 1.2 1.3655 1.3682 1.3495 1.3995 1.3953 1.0204 1.5424 1.1131 1.1032 1.536 1.0988 1.1125 1.1063 1.1206 1.1186 1.1057 1.4424 1.4264 1.119 1.1049 1.1045 1.4397 1.4314 1.4057 1.093 1.4148 1.4115 1.0955 1.0898 1.4971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 11 12 12 13 18 18 22 8 9 6 6 9 7 2 2 2 12 12 24 2 2 2 13 13 26 3 3 3 10 10 28 3 3 3 11 11 30 2 2 16 3 3 3 32 32 33 14 14 18 14 14 19 4 4 16 17 17 20 18 18 19 1 1 4 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 14 14 13 15 15 22 38 38 23 23 9 39 39 8 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 16 17 17 32 33 34 33 34 34 18 21 21 19 35 35 16 20 20 20 36 36 19 37 37 4 23 23 7 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.7988 120.5771 122.1919 110.5605 112.3483 112.5532 127.6462 117.32 115.0333 100.8649 107.6413 115.2069 122.5736 122.2195 103.8307 109.6551 111.1657 109.4247 109.0685 108.6742 108.8086 110.6061 110.6289 108.7029 109.9808 108.5613 108.2941 111.0247 108.7401 111.6928 108.8632 108.4749 107.9599 109.6875 112.0874 108.681 109.0233 109.2021 108.108 121.1539 121.2437 117.5667 113.3042 109.6758 109.5889 108.0894 108.0293 108.0031 120.6609 120.944 118.2146 120.7307 119.7129 119.486 117.2948 122.5435 120.148 122.1764 119.0668 118.7335 118.6038 119.7159 121.6788 126.5641 122.4093 111.026 112.4562 124.7616 122.7822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9542</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</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 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 22 22 38 38 18 18 38 38 23 23 8 8 23 9 9 6 39 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 17 17 2 2 16 16 14 14 21 21 14 14 35 35 4 4 16 16 17 17 36 36 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 22 22 22 22 8 8 23 23 9 23 23 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">12 24 25 12 24 25 13 26 27 13 26 27 16 17 16 17 10 28 29 10 28 29 11 30 31 11 30 31 32 33 34 32 33 34 16 20 16 20 1 23 1 23 9 39 7 22 8 6 22 7 7 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 18 21 18 21 19 35 19 35 4 20 4 20 20 36 20 36 19 37 19 37 18 37 18 37 6 7 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-55.8385 64.8451 -174.9473 149.6366 -89.6798 30.5278 56.9873 179.102 -62.1119 -148.9621 -26.8475 91.9386 -158.8416 18.933 49.3167 -132.9087 -58.4953 -178.2414 62.7206 174.8417 55.0957 -63.9423 58.3286 -62.9237 177.6511 -175.1225 63.6252 -55.8 62.4643 -58.4045 -176.806 -63.1199 176.0113 57.6098 179.2835 0.6347 -0.4363 -179.0851 0.1721 179.905 179.8974 -0.3697 -0.0098 179.9794 -0.0219 179.9131 -0.0474 0.0465 -179.89 0.0375 -179.9518 56.5018 176.1744 -66.5863 -65.4446 54.228 171.4674 176.0716 -64.2558 52.9835 -57.2393 65.8403 -176.2413 -179.7332 -56.6536 61.2648 61.9457 -174.9748 -57.0564 -178.2049 6.7659 3.9414 -171.0878 179.8088 2.8731 -2.3395 -179.2752 178.5745 -2.7427 -6.2633 172.4195 -0.5255 -178.7457 176.4171 -1.8031 178.4449 -1.1324 -0.1665 -179.7438 1.8146 -178.6168 -179.9596 -0.3909 -1.0929 178.8357 179.1613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.621842"
                                 y3="1.897305"
                                 z3="-0.238157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.852006"
                                 y3="0.294387"
                                 z3="-0.118625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.46723"
                                 y3="-0.868144"
                                 z3="0.225831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.036046"
                                 y3="0.230775"
                                 z3="0.105361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.427416"
                                 y3="-2.296641"
                                 z3="0.112026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.460688"
                                 y3="-0.545871"
                                 z3="-0.58772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.427094"
                                 y3="-1.187535"
                                 z3="1.33595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.123411"
                                 y3="-1.540775"
                                 z3="0.050935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.486669"
                                 y3="-1.913207"
                                 z3="1.212235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.058863"
                                 y3="0.963046"
                                 z3="-0.697583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.209418"
                                 y3="-0.436804"
                                 z3="1.140076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.104386"
                                 y3="-0.124818"
                                 z3="-1.02639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.244191"
                                 y3="-1.525452"
                                 z3="0.796305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.625871"
                                 y3="1.011159"
                                 z3="-0.128706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.520468"
                                 y3="-1.886701"
                                 z3="-0.060551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.406818"
                                 y3="0.281888"
                                 z3="-0.009626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.57333"
                                 y3="2.405209"
                                 z3="-0.354111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.831994"
                                 y3="0.984473"
                                 z3="-0.061091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.348631"
                                 y3="3.058505"
                                 z3="-0.432549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.855302"
                                 y3="2.367169"
                                 z3="-0.275156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.42397"
                                 y3="-1.138841"
                                 z3="0.06738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.341152"
                                 y3="0.747142"
                                 z3="0.000511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.384184"
                                 y3="-0.30956"
                                 z3="0.213279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.498737"
                                 y3="1.710228"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.77512"
                                 y3="1.490586"
                                 z3="-1.633844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.311491"
                                 y3="-0.899224"
                                 z3="1.597609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.634557"
                                 y3="0.264444"
                                 z3="1.895403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.022394"
                                 y3="0.363197"
                                 z3="-1.418541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.712945"
                                 y3="-0.789023"
                                 z3="-1.828105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.788376"
                                 y3="-2.27666"
                                 z3="0.113514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.535675"
                                 y3="-2.059769"
                                 z3="1.726055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.234612"
                                 y3="-2.661482"
                                 z3="-0.787392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.422573"
                                 y3="-1.375478"
                                 z3="-0.433671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.802036"
                                 y3="-2.384018"
                                 z3="0.882145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.489624"
                                 y3="2.98262"
                                 z3="-0.447707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.321677"
                                 y3="4.13748"
                                 z3="-0.606095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.803146"
                                 y3="2.913487"
                                 z3="-0.324504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.932617"
                                 y3="-0.762326"
                                 z3="0.360706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.991071"
                                 y3="-1.946571"
                                 z3="-0.301554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6182504 0.1077609 0.0946006</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.4146 -2.1323 3.1779</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.4122 -10.2526 -14.1596 -14.4146 -2.1323 3.1779</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">216.0577 44.5014 -23.9723 -3.1897 -128.3596 -73.2001 -14.4203 3.4019 -22.8461 42.0695</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.736449"
                                 y3="1.91793"
                                 z3="-0.312197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
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                                 id="a35"
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                                 id="a36"
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                                 z3="-0.852478">
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                                 id="a37"
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                                 y3="2.964704"
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                                 id="a38"
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                                 y3="-0.702568"
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                           </atom>
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                                 id="a39"
                                 x3="7.019231"
                                 y3="-1.844958"
                                 z3="0.464039">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.408090 8.576368 1.802152 0.000000 6.860437 2.137450 3.423120 4.692291 2.712406 8.061884 6.278710 8.390435 7.459909 3.411135 1.098795 3.873950 2.172550 2.675941 4.620762 2.731031 3.984317 4.033532 4.941151 4.984734 2.355293 6.045120 6.712710 3.771198 4.237993 0.000000 7.921478 2.123389 2.718480 6.000929 4.457841 9.501687 7.898905 9.958398 9.119269 2.714037 1.112539 3.265382 2.164455 3.052744 4.063691 3.807426 3.950428 5.049836 5.138106 5.614967 3.935145 7.307182 8.169318 2.560016 3.732574 1.792354 0.000000 9.956588 3.419219 2.113519 8.180407 6.445733 11.817863 10.288333 12.354928 11.543295 2.169345 3.864829 1.106266 3.389842 4.601282 2.658843 5.779245 5.010790 7.028334 6.376136 7.285883 5.993361 9.482633 10.480469 2.457511 2.512945 4.910224 4.058559 0.000000 8.910112 2.761808 2.161720 6.993137 5.002326 10.509576 8.887647 10.955337 10.094796 2.174898 3.312661 1.120632 2.742792 3.857698 2.780176 4.720566 4.601857 6.007104 5.870553 6.500666 4.684514 8.309912 9.177146 3.092049 2.439287 4.129411 3.982937 1.801159 0.000000 8.472277 2.779396 2.168165 6.211416 3.314414 9.516403 7.560758 9.716071 8.655713 3.341547 2.174963 2.750301 1.118573 3.880804 2.789373 4.157558 5.166520 5.577313 6.324147 6.525004 3.464813 7.597724 8.161651 4.056054 4.116054 2.482831 3.088101 3.760597 2.581876 0.000000 9.308318 3.434681 2.115446 7.072657 4.314712 10.351759 8.378698 10.526499 9.444079 3.892566 2.167708 3.387893 1.105702 4.626402 2.670153 5.019011 5.833932 6.419709 7.042757 7.316213 4.434372 8.448416 9.003451 4.149142 4.918797 2.509184 2.466660 4.211955 3.754219 1.800724 0.000000 10.892244 4.591842 2.176662 8.721750 5.893377 12.069569 10.134933 12.273414 11.201957 4.239002 4.231782 2.790658 2.801760 5.902792 1.119021 6.538539 6.893786 7.950859 8.203112 8.694489 6.038617 10.098921 10.721754 4.770920 4.887273 4.921294 4.733209 3.080862 2.648879 2.666251 3.103642 0.000000 11.600198 4.883392 2.120778 9.558796 7.083324 13.088147 11.271531 13.417910 12.419744 4.096341 4.584859 2.697505 3.412767 6.262769 1.104869 7.200756 7.000751 8.595460 8.392223 9.124314 6.995606 10.935492 11.723445 4.243275 4.771633 5.506598 4.702454 2.423484 3.134919 3.805014 3.665392 1.800204 0.000000 11.366841 4.886762 2.119407 9.172415 6.352363 12.545582 10.573676 12.733715 11.636702 4.605727 4.083666 3.406748 2.695788 6.269393 1.104510 6.951742 7.266596 8.388445 8.615496 9.133430 6.478661 10.566039 11.185924 4.773293 5.508504 4.770045 4.212061 3.659327 3.791218 3.129542 2.428112 1.799228 1.787461 0.000000 6.355851 2.708180 5.020208 5.344740 5.783187 8.860857 8.033533 9.768717 9.382248 2.598173 3.967134 4.108391 5.082605 2.185124 6.405277 3.451120 1.092983 3.930147 2.164037 3.444730 4.672585 6.322424 7.674462 2.615109 2.192537 4.486223 4.017753 4.517928 4.489509 5.445478 5.985801 6.806179 6.648063 7.124884 0.000000 4.693649 4.624774 7.316549 4.637962 6.524606 7.546691 7.359463 8.678632 8.640340 4.954459 5.807824 6.425245 7.097343 3.446721 8.715967 3.909108 2.161599 3.419457 1.095533 2.163155 5.332771 5.109909 6.599923 5.067739 4.437293 5.939801 5.940102 6.907310 6.591718 7.286313 7.959211 9.004260 9.048844 9.409327 2.476105 0.000000 2.183329 5.379388 8.264956 2.727705 5.686164 5.063553 5.183046 6.248895 6.372238 6.264162 6.292571 7.593507 7.611788 3.976122 9.636614 3.460367 3.456557 2.172034 2.189874 1.089788 4.630932 2.732154 4.223858 6.612731 5.942195 5.983724 6.646465 8.337714 7.549799 7.570190 8.363046 9.765363 10.209769 10.217414 4.345618 2.510687 0.000000 3.236168 4.940360 7.313636 1.031968 2.723239 3.779767 2.216114 4.218205 3.557538 6.327737 5.180512 7.135418 6.143808 4.014004 8.438251 2.575008 4.786651 2.099887 4.529704 3.387218 2.331477 2.055706 2.412636 6.961724 6.455912 4.371493 5.891347 8.171336 6.869774 5.767430 6.632994 8.342669 9.320368 8.781969 5.864114 5.498208 3.747297 0.000000 5.053566 10.175742 12.445795 5.450827 7.367712 2.099006 3.137058 1.020367 2.122814 11.550342 10.309890 12.323972 11.170396 9.178422 13.450485 7.768517 9.679878 6.849521 8.955095 7.550141 7.459400 4.520835 3.094529 12.168432 11.588663 9.375092 10.952342 13.363982 11.946218 10.678166 11.478222 13.225163 14.400803 13.687568 10.768314 9.605907 7.143383 5.235680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5854630 0.1122019 0.0958152</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= 248 248 249 249 249 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14535 NPrTT= 75222 LenC2= 11854 LenP2D= 37468.</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= 262 RedAO= T EigKep= 4.05D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39.</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">-1054.53353897297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.50097622283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032562750140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.61230395494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111327732104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.48745968858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.124844266362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.67068541030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.183225721719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.91024089272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.760444517580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.76971155538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.859470662664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.80125230109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031540745708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86218985224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060937551157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86290685023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000716997989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86371429168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807441449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86373844328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024151594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86374377155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005328269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364410308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000099668460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364748566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003382575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364518856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002297095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364824082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003052259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364834808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364835267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364835338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364835342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86364835344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1054.86364835</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">1.050559986593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.056753177141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.151773918582e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   402653184 MDV=   402511027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511027 LenY=   402441942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.36312132e-01 1.92242715e-01 -6.05234685e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022558655 0.072266338 -0.016516094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389077 0.011368745 0.007426858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003626122 -0.012110295 -0.011666961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002245554 0.002300387 0.001228835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874450 -0.088424097 0.003202548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003168304 0.019921174 -0.019674762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039802409 0.031036792 -0.004059744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008673355 0.010456435 -0.004029852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040119463 -0.048171664 0.022430587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004647126 -0.005345134 -0.005770072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001869387 -0.008933617 -0.002091546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005507191 0.007358029 0.009353329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004542679 0.006505926 0.009772214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011920216 -0.006579469 -0.004728599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003643339 0.011576842 0.010902691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001647185 0.004992065 0.000352768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009692269 -0.000384954 -0.001056782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014617614 -0.014096971 0.005567121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815910 0.008502479 -0.001863419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012819205 0.014986879 -0.001653692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472536 0.080897005 -0.002623994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022060238 -0.072798129 0.012938862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011805846 -0.016265789 0.005096243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422695 -0.001301181 0.001273041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000250197 -0.002975736 0.003560721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003176331 0.001697416 -0.004374754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238424 0.000154669 -0.003046526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001816923 -0.000956758 0.001722111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002748890 -0.002901568 -0.000203303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000772670 0.000705158 -0.003384094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000434866 0.002203669 -0.002169334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005249440 -0.005519823 -0.006786403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353262 0.001096289 -0.001751916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431625 -0.001433978 0.001478394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004184063 0.000588912 -0.000087038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147170 0.001378455 0.000255450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003405464 -0.004442131 0.000357907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001893784 0.003321601 -0.001676539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001324463 -0.000673969 0.002295745</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088424097</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017924635</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">-1054.88703365824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706626080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032602563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706602969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000231114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706684244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000812754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706722597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706725487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706725608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706725627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706725635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88706725631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1054.88706726</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">1.049998687064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.058306775084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.152934186255e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   402653184 MDV=   402511027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511027 LenY=   402441942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.762015 -14.143053 -14.112850 -14.092840 -14.073198 -14.060919 -14.029400 -14.019388 -13.996681 -10.037692 -10.001712 -9.979113 -9.971506 -9.953918 -9.949769 -9.940045 -9.935303 -9.929214 -9.923711 -9.922859 -9.915583 -9.914751 -9.908040 -1.088269 -0.976476 -0.913340 -0.890813 -0.884497 -0.844874 -0.840627 -0.837958 -0.784954 -0.718592 -0.710245 -0.704548 -0.669559 -0.653540 -0.642901 -0.606576 -0.604131 -0.585330 -0.577220 -0.552737 -0.536524 -0.526794 -0.501226 -0.493414 -0.475545 -0.470788 -0.447411 -0.440624 -0.426209 -0.423173 -0.419785 -0.412434 -0.405953 -0.404922 -0.391507 -0.379711 -0.371115 -0.362245 -0.354703 -0.348770 -0.344259 -0.340750 -0.333295 -0.324509 -0.321390 -0.318902 -0.312270 -0.310998 -0.305256 -0.300160 -0.294286 -0.293671 -0.285368 -0.279022 -0.253478 -0.229424 -0.216165 -0.183134 -0.170862 -0.113598 -0.100541 -0.074014 -0.036913 -0.025164 0.020685 0.022162 0.027125 0.063260 0.064258 0.076797 0.079127 0.086686 0.089033 0.104214 0.108768 0.113913 0.116893 0.119793 0.126995 0.130484 0.134565 0.140776 0.145464 0.148507 0.154486 0.161266 0.165134 0.166573 0.172169 0.179402 0.182744 0.186051 0.194191 0.202669 0.206832 0.210522 0.213985 0.218495 0.239285 0.241486 0.245635 0.248768 0.265624 0.270301 0.275466 0.278238 0.285774 0.287102 0.295804 0.300308 0.306217 0.316735 0.324905 0.330218 0.331992 0.333315 0.338293 0.344494 0.348672 0.351905 0.360280 0.370593 0.374341 0.378284 0.385092 0.388123 0.390246 0.394600 0.400207 0.412360 0.414412 0.421883 0.428258 0.430531 0.433694 0.445064 0.448529 0.461551 0.465279 0.472352 0.478806 0.482679 0.488895 0.494776 0.512590 0.524678 0.528304 0.537088 0.550063 0.560729 0.563902 0.568734 0.577500 0.581358 0.594421 0.603654 0.614002 0.626797 0.643208 0.651387 0.669955 0.678510 0.693827 0.711473 0.723701 0.736144 0.756799 0.768083 0.787336 0.800902 0.807035 0.830857 0.843515 0.849267 0.869136 0.892876 0.900375 0.921492 0.925440 0.948460 0.962777 0.966791 0.978009 0.982535 0.993621 1.011875 1.021034 1.028937 1.040108 1.043782 1.051591 1.069327 1.103134 1.109761 1.147650 1.155962 1.164897 1.170901 1.178545 1.191073 1.211640 1.218579 1.245319 1.251875 1.287252 1.312494 1.327527 1.353820 1.387623 1.402385 1.435604 1.478514 1.508551 1.520995 1.572192 1.710198 22.272650 22.342357 22.499124 22.540044 22.563505 22.575795 22.582795 22.601502 22.630626 22.638692 22.651983 22.667172 22.706306 22.772718 31.274404 31.376167 31.432075 31.471070 31.498451 31.505116 31.523475 31.564540 41.538771</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.117049 22.044079 22.048018 22.047048 22.045288 22.044021 22.046872 22.047834 22.049624 15.957517 15.951263 15.955999 15.956098 15.946775 15.953523 15.957435 15.957164 15.957598 15.957558 15.955162 15.957593 15.954032 15.953794 1.924857 2.462082 2.277550 1.934787 1.915377 1.986227 2.022823 2.106424 1.639545 1.624756 1.648085 1.499985 1.756527 1.780475 1.911552 1.577008 1.576304 1.700970 1.552864 1.718293 1.553591 1.454155 1.469858 1.531434 1.524893 1.362196 1.576476 1.371801 1.151032 1.162464 1.293144 1.300094 1.362681 1.411421 1.210967 2.184020 1.208822 1.170163 2.036286 1.361335 1.364884 1.228986 1.328210 1.769947 1.292251 1.317229 1.448347 1.431843 1.864921 1.459415 1.608547 1.983589 1.830543 2.198391 1.363052 2.443486 1.619224 1.628606 1.643204 2.200262 2.165657 1.669306 1.703290 1.872989 1.746497 1.958637 2.072840 1.579302 1.629815 1.431514 1.409639 1.888940 1.711265 1.977814 2.013792 1.523792 1.675329 1.668562 1.603171 1.473609 1.490970 1.992860 1.717612 1.396244 1.394177 1.605767 1.399569 1.295100 1.432402 1.638740 1.675680 1.209709 1.599221 1.477743 2.302730 1.458981 1.387687 1.387375 1.503159 1.549074 1.475824 1.970409 1.540523 1.513374 2.148565 1.840499 1.520636 1.743902 1.386434 1.943403 1.614999 1.658883 1.720354 1.698914 1.919882 1.892627 1.810402 1.954310 2.000171 1.885260 1.929296 1.883435 1.486447 2.244968 2.009919 1.787396 2.278464 2.267922 2.068380 1.965237 1.983328 2.065457 1.795626 1.899703 2.316740 1.911988 2.999204 2.437136 1.995052 1.995313 1.797840 2.086641 2.423840 1.908449 1.923851 2.523196 2.463901 1.818311 1.972583 1.900817 1.878195 2.185225 1.957006 2.049047 2.073115 2.822499 2.211137 2.162649 2.174960 2.208320 2.180645 2.215600 2.194259 2.379240 2.192053 2.179849 2.300807 2.729782 2.538476 2.520510 2.554494 2.729464 2.772541 4.040140 2.574370 2.768427 2.873930 2.639276 2.894278 2.942750 2.896504 2.754614 2.793654 2.749334 2.947820 2.805588 2.752412 2.732063 2.609979 2.756147 2.743533 3.007288 2.943152 2.718848 2.714326 2.801657 3.062972 2.941181 2.847317 2.964578 2.680512 2.907415 3.480340 2.874941 2.876651 3.361801 3.797798 3.506362 3.926505 3.371845 3.943220 3.348588 3.130343 3.760275 4.263897 5.026608 57.414690 57.415817 57.400689 57.408053 57.408815 57.398434 57.392674 57.399560 57.391260 57.408335 57.395773 57.391479 57.396599 57.382125 80.109150 80.068313 80.057291 80.060060 80.061205 80.061414 80.071771 80.070372 105.844281</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.049998687064D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6934.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 03:11:07 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.176580 -0.188423 -0.078245 -0.480055 -0.004229 0.007449 -0.106300 -0.339099 0.008137 -0.400211 -0.398716 -0.383913 -0.382581 0.363659 -0.623788 0.054497 -0.383334 0.351389 -0.239809 -0.362692 -0.296887 0.235233 -0.116353 0.210747 0.224507 0.235454 0.229247 0.211426 0.202336 0.219068 0.210719 0.202372 0.224473 0.227882 0.259069 0.234066 0.311735 0.364583 0.373168</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="77">-14.06092 -14.02940 -14.01939 -13.99668 -10.03769 -10.00171 -9.97911 -9.97151 -9.95392 -9.94977 -9.94004 -9.93530 -9.92921 -9.92371 -9.92286 -9.91558 -9.91475 -9.90804 -1.08827 -0.97648 -0.91334 -0.89081 -0.88450 -0.84487 -0.84063 -0.83796 -0.78495 -0.71859 -0.71025 -0.70455 -0.66956 -0.65354 -0.64290 -0.60658 -0.60413 -0.58533 -0.57722 -0.55274 -0.53652 -0.52679 -0.50123 -0.49341 -0.47554 -0.47079 -0.44741 -0.44062 -0.42621 -0.42317 -0.41979 -0.41243 -0.40595 -0.40492 -0.39151 -0.37971 -0.37111 -0.36225 -0.35470 -0.34877 -0.34426 -0.34075 -0.33329 -0.32451 -0.32139 -0.31890 -0.31227 -0.31100 -0.30526 -0.30016 -0.29429 -0.29367 -0.28537 -0.27902 -0.25348 -0.22942 -0.21616 -0.18313 -0.17086</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.11360 -0.10054 -0.07401 -0.03691 -0.02516 0.02068 0.02216 0.02712 0.06326 0.06426 0.07680 0.07913 0.08669 0.08903 0.10421 0.10877 0.11391 0.11689 0.11979 0.12699 0.13048 0.13457 0.14078 0.14546 0.14851 0.15449 0.16127 0.16513 0.16657 0.17217 0.17940 0.18274 0.18605 0.19419 0.20267 0.20683 0.21052 0.21399 0.21849 0.23928 0.24149 0.24563 0.24877 0.26562 0.27030 0.27547 0.27824 0.28577 0.28710 0.29580 0.30031 0.30622 0.31674 0.32491 0.33022 0.33199 0.33332 0.33829 0.34449 0.34867 0.35191 0.36028 0.37059 0.37434 0.37828 0.38509 0.38812 0.39025 0.39460 0.40021 0.41236 0.41441 0.42188 0.42826 0.43053 0.43369 0.44506 0.44853 0.46155 0.46528 0.47235 0.47881 0.48268 0.48890 0.49478 0.51259 0.52468 0.52830 0.53709 0.55006 0.56073 0.56390 0.56873 0.57750 0.58136 0.59442 0.60365 0.61400 0.62680 0.64321 0.65139 0.66995 0.67851 0.69383 0.71147 0.72370 0.73614 0.75680 0.76808 0.78734 0.80090 0.80704 0.83086 0.84352 0.84927 0.86914 0.89288 0.90037 0.92149 0.92544 0.94846 0.96278 0.96679 0.97801 0.98254 0.99362 1.01187 1.02103 1.02894 1.04011 1.04378 1.05159 1.06933 1.10313 1.10976 1.14765 1.15596 1.16490 1.17090 1.17855 1.19107 1.21164 1.21858 1.24532 1.25187 1.28725 1.31249 1.32753 1.35382 1.38762 1.40239 1.43560 1.47851 1.50855 1.52099 1.57219 1.71020 22.27265 22.34236 22.49912 22.54004 22.56351 22.57580 22.58280 22.60150 22.63063 22.63869 22.65198 22.66717 22.70631 22.77272 31.27440 31.37617 31.43207 31.47107 31.49845 31.50512 31.52348 31.56454 41.53877</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="262">-18.76202 -14.14305 -14.11285 -14.09284 -14.07320 -14.06092 -14.02940 -14.01939 -13.99668 -10.03769 -10.00171 -9.97911 -9.97151 -9.95392 -9.94977 -9.94004 -9.93530 -9.92921 -9.92371 -9.92286 -9.91558 -9.91475 -9.90804 -1.08827 -0.97648 -0.91334 -0.89081 -0.88450 -0.84487 -0.84063 -0.83796 -0.78495 -0.71859 -0.71025 -0.70455 -0.66956 -0.65354 -0.64290 -0.60658 -0.60413 -0.58533 -0.57722 -0.55274 -0.53652 -0.52679 -0.50123 -0.49341 -0.47554 -0.47079 -0.44741 -0.44062 -0.42621 -0.42317 -0.41979 -0.41243 -0.40595 -0.40492 -0.39151 -0.37971 -0.37111 -0.36225 -0.35470 -0.34877 -0.34426 -0.34075 -0.33329 -0.32451 -0.32139 -0.31890 -0.31227 -0.31100 -0.30526 -0.30016 -0.29429 -0.29367 -0.28537 -0.27902 -0.25348 -0.22942 -0.21616 -0.18313 -0.17086 -0.11360 -0.10054 -0.07401 -0.03691 -0.02516 0.02068 0.02216 0.02712 0.06326 0.06426 0.07680 0.07913 0.08669 0.08903 0.10421 0.10877 0.11391 0.11689 0.11979 0.12699 0.13048 0.13457 0.14078 0.14546 0.14851 0.15449 0.16127 0.16513 0.16657 0.17217 0.17940 0.18274 0.18605 0.19419 0.20267 0.20683 0.21052 0.21399 0.21849 0.23928 0.24149 0.24563 0.24877 0.26562 0.27030 0.27547 0.27824 0.28577 0.28710 0.29580 0.30031 0.30622 0.31674 0.32491 0.33022 0.33199 0.33332 0.33829 0.34449 0.34867 0.35191 0.36028 0.37059 0.37434 0.37828 0.38509 0.38812 0.39025 0.39460 0.40021 0.41236 0.41441 0.42188 0.42826 0.43053 0.43369 0.44506 0.44853 0.46155 0.46528 0.47235 0.47881 0.48268 0.48890 0.49478 0.51259 0.52468 0.52830 0.53709 0.55006 0.56073 0.56390 0.56873 0.57750 0.58136 0.59442 0.60365 0.61400 0.62680 0.64321 0.65139 0.66995 0.67851 0.69383 0.71147 0.72370 0.73614 0.75680 0.76808 0.78734 0.80090 0.80704 0.83086 0.84352 0.84927 0.86914 0.89288 0.90037 0.92149 0.92544 0.94846 0.96278 0.96679 0.97801 0.98254 0.99362 1.01187 1.02103 1.02894 1.04011 1.04378 1.05159 1.06933 1.10313 1.10976 1.14765 1.15596 1.16490 1.17090 1.17855 1.19107 1.21164 1.21858 1.24532 1.25187 1.28725 1.31249 1.32753 1.35382 1.38762 1.40239 1.43560 1.47851 1.50855 1.52099 1.57219 1.71020 22.27265 22.34236 22.49912 22.54004 22.56351 22.57580 22.58280 22.60150 22.63063 22.63869 22.65198 22.66717 22.70631 22.77272 31.27440 31.37617 31.43207 31.47107 31.49845 31.50512 31.52348 31.56454 41.53877</array>
                        <matrix cols="262"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.219188 -0.187996 -0.065779 -0.482604 -0.030682 0.026214 -0.132565 -0.353045 0.000613 -0.395120 -0.393898 -0.373863 -0.376848 0.386399 -0.613931 0.039861 -0.395949 0.368201 -0.221640 -0.377371 -0.310051 0.206775 -0.049359 0.215510 0.224053 0.240391 0.230387 0.213667 0.192770 0.214056 0.214076 0.193461 0.222548 0.225916 0.248917 0.229694 0.312917 0.403077 0.370387</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.94116643e-01 2.18547947e-01 -2.02680715e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7643 0.5555 -0.0515</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8504</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.8129 -141.8213 -134.2321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.6077 7.3762 -1.0710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.1426 -17.8659 -10.2766 -16.6077 7.3762 -1.0710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">229.9211 60.9552 -5.1203 -24.7456 -144.7536 -3.9730 20.4369 -4.3200 -15.1605 14.2514</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9025.4696 -2207.2193 -374.3570 -809.6930 271.1423 17.0169 181.6826 -140.3073 206.7032 -2196.2992 -1956.2114 -435.5870 27.2132 -63.7402 7.5558</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1054.8870673</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.803E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.501E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.9233022,-13.2828744,-7.6404278,-12.3474219,5.4840469,-0.7962491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N8O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6941166 0.2185479 -0.0202681</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.7364488"
                        y3="1.9179302"
                        z3="-0.31219723">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029011 -0.000029935 -0.000072276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005059 0.000045264 0.000056044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018313 -0.000044030 -0.000041967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025316 -0.000053217 -0.000008155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020257 0.000089877 -0.000003610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000275149 -0.000025056 0.000035786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000088628 0.000125769 0.000111344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000284612 0.000102879 0.000012450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000241413 -0.000091744 -0.000090385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006594 0.000004133 0.000012540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012784 0.000033286 -0.000052191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016778 -0.000042673 0.000039202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045691 0.000028113 -0.000026990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000190 -0.000093481 -0.000001730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000048538 0.000017600 -0.000005521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013031 -0.000000896 0.000009345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011087 0.000023587 -0.000018303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000077436 0.000087552 -0.000061556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000043170 0.000022693 0.000004359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000074696 -0.000073151 0.000031801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000043975 -0.000096665 -0.000001516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020467 0.000158148 0.000146153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000146444 -0.000175827 -0.000126762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009574 -0.000011538 -0.000005456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011605 -0.000007515 -0.000002945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003622 -0.000006348 0.000016664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007914 -0.000004789 0.000001393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006698 0.000002724 -0.000007215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000015102 0.000004728 0.000006431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000624 -0.000008087 0.000012747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008992 -0.000010796 0.000008015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005495 0.000001452 0.000013892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009152 -0.000002481 0.000008930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008308 -0.000005557 0.000018008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001483 0.000010381 0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011293 -0.000001265 -0.000010271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005687 0.000003294 -0.000013655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000791 0.000007449 0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000151 0.000016119 0.000004127</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.8855289"
                        y3="0.44578748"
                        z3="0.02364602"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.39359682"
                        y3="-0.96544683"
                        z3="0.2495972"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.02889169"
                        y3="0.30242399"
                        z3="0.02044113"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.3335694"
                        y3="-2.23830223"
                        z3="0.20950045"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.66930439"
                        y3="-0.27283672"
                        z3="0.12944001"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.88608737"
                        y3="-1.68833869"
                        z3="0.46066214"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.04209837"
                        y3="-1.55606901"
                        z3="0.41014935"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.98989664"
                        y3="-2.44844433"
                        z3="0.61877825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.12315092"
                        y3="1.02788526"
                        z3="-0.53821002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.16912486"
                        y3="-0.44006894"
                        z3="1.1834356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.10245884"
                        y3="-0.10194613"
                        z3="-0.91683925"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.14291496"
                        y3="-1.55867991"
                        z3="0.7838604"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.65361128"
                        y3="1.09900341"
                        z3="-0.13456033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.42080587"
                        y3="-1.98287949"
                        z3="-0.04776476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.40789008"
                        y3="0.38188431"
                        z3="-0.01439395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.58820555"
                        y3="2.48482279"
                        z3="-0.46604782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.85044306"
                        y3="1.06989664"
                        z3="-0.14062369"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.34823624"
                        y3="3.12930367"
                        z3="-0.61803183"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.87752409"
                        y3="2.45182505"
                        z3="-0.44245055"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.38921374"
                        y3="-1.04237414"
                        z3="0.12721788"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.34928194"
                        y3="0.74044587"
                        z3="-0.06992037"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.30635094"
                        y3="-0.38588868"
                        z3="0.16821769"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.61624855"
                        y3="1.70653607"
                        z3="0.19340763"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8783612"
                        y3="1.60261293"
                        z3="-1.44746787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.23899848"
                        y3="-0.87426135"
                        z3="1.57547181"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.63818255"
                        y3="0.16662564"
                        z3="1.98944382"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.04887736"
                        y3="0.34864365"
                        z3="-1.27051301"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6599314"
                        y3="-0.68621402"
                        z3="-1.76455166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.64361877"
                        y3="-2.2281763"
                        z3="0.0397615"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.39032383"
                        y3="-2.16169747"
                        z3="1.67702071"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.11277227"
                        y3="-2.70237678"
                        z3="-0.84754435"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.35274641"
                        y3="-1.48657046"
                        z3="-0.37318825"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.64362561"
                        y3="-2.56217211"
                        z3="0.86586168"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.51037493"
                        y3="3.06484324"
                        z3="-0.55431868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.32972928"
                        y3="4.19929635"
                        z3="-0.85247789"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.83406717"
                        y3="2.96470395"
                        z3="-0.54052364"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.91527368"
                        y3="-0.70256847"
                        z3="0.22547336"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.01923095"
                        y3="-1.84495842"
                        z3="0.46403854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2027999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000196015</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16N8O)]</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="3.73645"
                        y3="1.91793"
                        z3="-0.3122"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.88553"
                        y3="0.44579"
                        z3="0.02365"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.3936"
                        y3="-0.96545"
                        z3="0.2496"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.02889"
                        y3="0.30242"
                        z3="0.02044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.33357"
                        y3="-2.2383"
                        z3="0.2095"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.6693"
                        y3="-0.27284"
                        z3="0.12944"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.88609"
                        y3="-1.68834"
                        z3="0.46066"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.0421"
                        y3="-1.55607"
                        z3="0.41015"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.9899"
                        y3="-2.44844"
                        z3="0.61878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.12315"
                        y3="1.02788"
                        z3="-0.53821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.16913"
                        y3="-0.44007"
                        z3="1.18344"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.10246"
                        y3="-0.10195"
                        z3="-0.91684"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.14292"
                        y3="-1.55868"
                        z3="0.78386"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.65361"
                        y3="1.0990"
                        z3="-0.13456"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.42081"
                        y3="-1.98288"
                        z3="-0.04777"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.40789"
                        y3="0.38188"
                        z3="-0.01439"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.58821"
                        y3="2.48482"
                        z3="-0.46605"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.85044"
                        y3="1.0699"
                        z3="-0.14062"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.34824"
                        y3="3.1293"
                        z3="-0.61803"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.87752"
                        y3="2.45183"
                        z3="-0.44245"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.38921"
                        y3="-1.04237"
                        z3="0.12722"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.34928"
                        y3="0.74045"
                        z3="-0.06992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.30635"
                        y3="-0.38589"
                        z3="0.16822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.61625"
                        y3="1.70654"
                        z3="0.19341"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87836"
                        y3="1.60261"
                        z3="-1.44747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2390"
                        y3="-0.87426"
                        z3="1.57547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.63818"
                        y3="0.16663"
                        z3="1.98944"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.04888"
                        y3="0.34864"
                        z3="-1.27051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.65993"
                        y3="-0.68621"
                        z3="-1.76455"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.64362"
                        y3="-2.22818"
                        z3="0.03976"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.39032"
                        y3="-2.1617"
                        z3="1.67702"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.11277"
                        y3="-2.70238"
                        z3="-0.84754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.35275"
                        y3="-1.48657"
                        z3="-0.37319"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.64363"
                        y3="-2.56217"
                        z3="0.86586"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.51038"
                        y3="3.06484"
                        z3="-0.55432"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.32973"
                        y3="4.1993"
                        z3="-0.85248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.83407"
                        y3="2.9647"
                        z3="-0.54052"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.91527"
                        y3="-0.70257"
                        z3="0.22547"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.01923"
                        y3="-1.84496"
                        z3="0.46404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2027999999998</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/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/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-22080.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=000196015-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000196015</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000349 0.000097 0.085648 0.022589</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.317372e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1800.4868568320</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="3.736449"
                                 y3="1.91793"
                                 z3="-0.312197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.885529"
                                 y3="0.445787"
                                 z3="0.023646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.393597"
                                 y3="-0.965447"
                                 z3="0.249597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.028892"
                                 y3="0.302424"
                                 z3="0.020441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.333569"
                                 y3="-2.238302"
                                 z3="0.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.669304"
                                 y3="-0.272837"
                                 z3="0.12944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.886087"
                                 y3="-1.688339"
                                 z3="0.460662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.042098"
                                 y3="-1.556069"
                                 z3="0.410149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.989897"
                                 y3="-2.448444"
                                 z3="0.618778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.123151"
                                 y3="1.027885"
                                 z3="-0.53821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.169125"
                                 y3="-0.440069"
                                 z3="1.183436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.102459"
                                 y3="-0.101946"
                                 z3="-0.916839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.142915"
                                 y3="-1.55868"
                                 z3="0.78386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.653611"
                                 y3="1.099003"
                                 z3="-0.13456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.420806"
                                 y3="-1.982879"
                                 z3="-0.047765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.40789"
                                 y3="0.381884"
                                 z3="-0.014394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.588206"
                                 y3="2.484823"
                                 z3="-0.466048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.850443"
                                 y3="1.069897"
                                 z3="-0.140624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.348236"
                                 y3="3.129304"
                                 z3="-0.618032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.877524"
                                 y3="2.451825"
                                 z3="-0.442451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.389214"
                                 y3="-1.042374"
                                 z3="0.127218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.349282"
                                 y3="0.740446"
                                 z3="-0.06992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.306351"
                                 y3="-0.385889"
                                 z3="0.168218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.616249"
                                 y3="1.706536"
                                 z3="0.193408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.878361"
                                 y3="1.602613"
                                 z3="-1.447468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.238998"
                                 y3="-0.874261"
                                 z3="1.575472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.638183"
                                 y3="0.166626"
                                 z3="1.989444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.048877"
                                 y3="0.348644"
                                 z3="-1.270513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.659931"
                                 y3="-0.686214"
                                 z3="-1.764552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.643619"
                                 y3="-2.228176"
                                 z3="0.039761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.390324"
                                 y3="-2.161697"
                                 z3="1.677021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.112772"
                                 y3="-2.702377"
                                 z3="-0.847544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.352746"
                                 y3="-1.48657"
                                 z3="-0.373188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.643626"
                                 y3="-2.562172"
                                 z3="0.865862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.510375"
                                 y3="3.064843"
                                 z3="-0.554319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.329729"
                                 y3="4.199296"
                                 z3="-0.852478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.834067"
                                 y3="2.964704"
                                 z3="-0.540524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.915274"
                                 y3="-0.702568"
                                 z3="0.225473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.019231"
                                 y3="-1.844958"
                                 z3="0.464039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.791950 0.000000 9.590997 2.886701 0.000000 2.374081 4.916513 7.533482 0.000000 5.840503 3.708285 5.217821 3.474515 0.000000 2.954730 8.585615 11.085212 3.687195 6.316957 0.000000 3.691189 7.113386 9.310191 2.757917 4.262750 2.300699 0.000000 4.231604 9.157474 11.452062 4.439785 6.415203 1.365451 2.160655 0.000000 4.637140 8.411486 10.495357 4.085686 5.343310 2.331161 1.349502 1.395344 0.000000 7.913064 1.478590 2.491595 6.219808 5.058456 9.901000 8.516074 10.531310 9.821972 0.000000 7.448760 1.486701 2.469079 5.378033 3.496079 8.902623 7.201152 9.310750 8.421523 2.455427 0.000000 9.086902 2.469677 1.480192 7.204039 5.345556 10.823806 9.230824 11.317090 10.474723 1.542375 2.874589 0.000000 8.681736 2.485323 1.483768 6.491357 3.911891 9.917727 8.036550 10.191867 9.177537 2.904923 1.535975 2.436222 0.000000 5.454809 1.403333 4.289175 3.770861 3.605342 7.454980 6.229913 8.159047 7.568890 2.503322 2.530344 3.734808 3.755451 0.000000 10.883752 4.289720 1.476059 8.753551 6.098023 12.211732 10.323628 12.478615 11.439632 3.818960 3.803886 2.455858 2.461774 5.677295 0.000000 4.429861 2.478755 5.171293 2.438326 2.630784 6.114052 4.790589 6.748203 6.127623 3.807212 3.120068 4.804943 4.284088 1.442401 6.461298 0.000000 5.356957 2.465870 5.186281 4.252403 4.933395 7.786575 6.945643 8.678598 8.293697 2.924692 3.711482 4.386862 4.943554 1.426415 6.594645 2.453465 0.000000 3.012910 3.791304 6.578977 1.415521 3.531098 5.009720 4.145425 5.843999 5.485480 4.989637 4.493335 6.116598 5.718191 2.504230 7.886642 1.439687 2.838120 0.000000 4.271488 3.748449 6.555565 3.748284 5.431042 6.952990 6.504057 7.990385 7.818992 4.321148 4.893171 5.756118 6.192099 2.461681 7.958375 2.813584 1.405696 2.430207 0.000000 2.911265 4.289756 7.175210 2.481903 4.887645 5.541841 5.196924 6.592645 6.484632 5.200339 5.232774 6.519738 6.541620 2.886446 8.549152 2.473899 2.466064 1.414764 1.411486 0.000000 5.096821 2.908082 5.006470 2.768956 1.200046 6.107195 4.336664 6.457996 5.581532 4.321001 3.034184 4.918245 3.845520 2.500545 6.106985 1.431403 3.772355 2.463773 4.237921 3.760130 0.000000 1.262959 6.242471 8.913478 1.394080 4.744935 2.539486 2.543359 3.571513 3.651704 7.492608 6.741969 8.535738 7.883396 5.016142 10.142564 3.774651 5.251529 2.521455 4.436069 3.029387 4.146524 0.000000 2.421398 7.241252 9.717587 2.383785 4.996198 1.368183 1.399472 2.107290 2.219093 8.576380 7.544292 9.475425 8.552459 6.149612 10.847531 4.779842 6.587039 3.762711 5.885571 4.492482 4.741412 1.497104 0.000000 8.370656 2.147952 2.783329 6.794067 5.822659 10.474474 9.158947 11.148629 10.474867 1.113094 2.771685 2.177075 3.351763 3.042020 4.114167 4.416805 3.195255 5.513765 4.571503 5.580440 5.042689 8.028222 9.164697 0.000000 7.705426 2.118523 3.430875 6.224218 5.483039 9.857071 8.646270 10.575610 9.966265 1.103170 3.405469 2.164603 3.878477 2.631893 4.612911 3.948170 2.643159 4.934898 3.934531 4.934538 4.652928 7.408090 8.576368 1.802152 0.000000 6.860437 2.137450 3.423121 4.692291 2.712406 8.061883 6.278709 8.390434 7.459909 3.411135 1.098795 3.873951 2.172551 2.675941 4.620763 2.731031 3.984317 4.033532 4.941151 4.984734 2.355292 6.045119 6.712709 3.771198 4.237993 0.000000 7.921478 2.123389 2.718480 6.000929 4.457842 9.501687 7.898906 9.958398 9.119270 2.714037 1.112539 3.265381 2.164456 3.052744 4.063691 3.807426 3.950428 5.049837 5.138107 5.614967 3.935145 7.307183 8.169318 2.560016 3.732574 1.792355 0.000000 9.956587 3.419218 2.113519 8.180407 6.445733 11.817862 10.288332 12.354927 11.543295 2.169345 3.864829 1.106266 3.389841 4.601281 2.658842 5.779245 5.010789 7.028333 6.376136 7.285883 5.993360 9.482633 10.480469 2.457511 2.512945 4.910225 4.058558 0.000000 8.910112 2.761808 2.161720 6.993137 5.002326 10.509576 8.887646 10.955336 10.094796 2.174898 3.312661 1.120633 2.742792 3.857698 2.780176 4.720566 4.601856 6.007103 5.870554 6.500665 4.684514 8.309912 9.177146 3.092049 2.439287 4.129411 3.982937 1.801160 0.000000 8.472277 2.779395 2.168165 6.211416 3.314415 9.516403 7.560758 9.716071 8.655714 3.341547 2.174963 2.750300 1.118573 3.880804 2.789373 4.157558 5.166520 5.577313 6.324147 6.525004 3.464813 7.597724 8.161651 4.056054 4.116054 2.482832 3.088101 3.760596 2.581876 0.000000 9.308318 3.434680 2.115446 7.072657 4.314713 10.351759 8.378698 10.526499 9.444080 3.892565 2.167708 3.387893 1.105702 4.626401 2.670154 5.019011 5.833932 6.419710 7.042758 7.316213 4.434372 8.448416 9.003451 4.149142 4.918797 2.509185 2.466660 4.211955 3.754219 1.800724 0.000000 10.892244 4.591841 2.176662 8.721750 5.893377 12.069568 10.134933 12.273413 11.201957 4.239002 4.231782 2.790659 2.801760 5.902792 1.119021 6.538538 6.893786 7.950858 8.203112 8.694489 6.038616 10.098920 10.721754 4.770920 4.887273 4.921295 4.733209 3.080863 2.648880 2.666251 3.103641 0.000000 11.600198 4.883391 2.120777 9.558796 7.083324 13.088146 11.271530 13.417909 12.419744 4.096340 4.584858 2.697505 3.412766 6.262769 1.104869 7.200755 7.000750 8.595459 8.392223 9.124313 6.995605 10.935492 11.723445 4.243274 4.771633 5.506598 4.702453 2.423484 3.134919 3.805014 3.665392 1.800204 0.000000 11.366842 4.886762 2.119407 9.172416 6.352364 12.545582 10.573676 12.733716 11.636702 4.605727 4.083666 3.406748 2.695789 6.269394 1.104510 6.951742 7.266596 8.388445 8.615496 9.133430 6.478661 10.566039 11.185925 4.773292 5.508504 4.770046 4.212062 3.659327 3.791219 3.129543 2.428112 1.799229 1.787461 0.000000 6.355851 2.708180 5.020208 5.344741 5.783187 8.860857 8.033533 9.768716 9.382248 2.598173 3.967134 4.108391 5.082605 2.185124 6.405276 3.451120 1.092982 3.930146 2.164038 3.444730 4.672585 6.322424 7.674462 2.615110 2.192537 4.486223 4.017753 4.517927 4.489508 5.445477 5.985800 6.806179 6.648062 7.124884 0.000000 4.693649 4.624774 7.316550 4.637962 6.524606 7.546690 7.359462 8.678631 8.640339 4.954459 5.807824 6.425245 7.097343 3.446721 8.715966 3.909108 2.161599 3.419456 1.095532 2.163154 5.332771 5.109908 6.599923 5.067740 4.437293 5.939800 5.940102 6.907310 6.591717 7.286313 7.959210 9.004260 9.048843 9.409327 2.476106 0.000000 2.183329 5.379388 8.264956 2.727705 5.686163 5.063553 5.183046 6.248895 6.372238 6.264162 6.292571 7.593507 7.611788 3.976122 9.636613 3.460367 3.456557 2.172034 2.189874 1.089788 4.630932 2.732155 4.223858 6.612732 5.942194 5.983724 6.646465 8.337713 7.549798 7.570190 8.363046 9.765363 10.209769 10.217414 4.345618 2.510686 0.000000 3.236167 4.940361 7.313637 1.031967 2.723239 3.779766 2.216114 4.218204 3.557538 6.327737 5.180513 7.135419 6.143808 4.014003 8.438251 2.575007 4.786652 2.099887 4.529704 3.387218 2.331477 2.055706 2.412636 6.961724 6.455912 4.371493 5.891348 8.171335 6.869773 5.767431 6.632994 8.342669 9.320367 8.781970 5.864114 5.498208 3.747296 0.000000 5.053566 10.175742 12.445795 5.450827 7.367712 2.099005 3.137058 1.020368 2.122813 11.550342 10.309891 12.323972 11.170396 9.178421 13.450485 7.768517 9.679878 6.849521 8.955095 7.550141 7.459400 4.520835 3.094529 12.168432 11.588663 9.375091 10.952342 13.363982 11.946218 10.678166 11.478223 13.225162 14.400803 13.687568 10.768314 9.605906 7.143383 5.235680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N8O</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="3.881764"
                                 y3="1.98537"
                                 z3="-0.019751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.73134"
                                 y3="0.446731"
                                 z3="0.153564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.234188"
                                 y3="-0.991512"
                                 z3="0.137772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.181592"
                                 y3="0.328592"
                                 z3="0.007819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.17714"
                                 y3="-2.205995"
                                 z3="-0.282883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.823255"
                                 y3="-0.240892"
                                 z3="-0.089047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.047516"
                                 y3="-1.702096"
                                 z3="-0.019425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.201829"
                                 y3="-1.552813"
                                 z3="-0.090687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.154318"
                                 y3="-2.473648"
                                 z3="-0.048626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.981434"
                                 y3="1.127767"
                                 z3="-0.246039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.988251"
                                 y3="-0.662655"
                                 z3="1.109356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.969903"
                                 y3="0.097429"
                                 z3="-0.829352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.971687"
                                 y3="-1.677629"
                                 z3="0.507774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.503109"
                                 y3="1.123935"
                                 z3="0.106817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.268589"
                                 y3="-1.92907"
                                 z3="-0.341549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.255297"
                                 y3="0.402953"
                                 z3="0.046218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.444734"
                                 y3="2.548683"
                                 z3="0.070147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.000106"
                                 y3="1.107639"
                                 z3="0.037385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.208313"
                                 y3="3.216083"
                                 z3="0.027478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.020857"
                                 y3="2.522231"
                                 z3="0.029784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.234065"
                                 y3="-1.019441"
                                 z3="-0.112707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.499742"
                                 y3="0.781574"
                                 z3="-0.019489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.46152"
                                 y3="-0.365479"
                                 z3="-0.043442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.456967"
                                 y3="1.636846"
                                 z3="0.622112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.757633"
                                 y3="1.88047"
                                 z3="-1.020852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.049454"
                                 y3="-1.164976"
                                 z3="1.380808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.438052"
                                 y3="-0.239354"
                                 z3="2.034688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.924082"
                                 y3="0.607719"
                                 z3="-1.059503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.547587"
                                 y3="-0.29536"
                                 z3="-1.790177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.490244"
                                 y3="-2.175125"
                                 z3="-0.370813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.198496"
                                 y3="-2.454655"
                                 z3="1.261011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.979682"
                                 y3="-2.464695"
                                 z3="-1.280616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.207611"
                                 y3="-1.379892"
                                 z3="-0.534876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.470326"
                                 y3="-2.687053"
                                 z3="0.436081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.368409"
                                 y3="3.13034"
                                 z3="0.125925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.194724"
                                 y3="4.311511"
                                 z3="0.020917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.975118"
                                 y3="3.048448"
                                 z3="0.018888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.072266"
                                 y3="-0.697548"
                                 z3="0.001355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.179803"
                                 y3="-1.84233"
                                 z3="-0.120642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N8O/c1-21-5-7-22(8-6-21)12-4-2-3-11(10(12)9-15)16-14(23)13-17-19-20-18-13/h2-4,16,19H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,12,13,10,11,21,16,18,14,23,22,5,4,6,7,8,9,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.2,18.2,20.2,23.1/rA:39O1NNNN1N2N2NN2CCCCC3CC3C3C3C3C3C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s2;s2;s3s10;s3s11;s2;s3;s14;s14;s4s16;s17;s18s19;s5s16;s1s4;s6s7s22;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s19;s20;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5854630 0.1122019 0.0958152</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= 14535 NPrTT= 75222 LenC2= 11854 LenP2D= 37468.</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= 262 RedAO= T EigKep= 4.05D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39.</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">-1054.54670901473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.52410884486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022600169870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.48061682146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043492023405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.55980640708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079189585617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.83753716317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277730756099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.86603126370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028494100527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88350006213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017468798429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88657401020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003073948066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88708095267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000506942472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88711737845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036425780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88715521984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037841388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88716054558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005325747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88701882211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000141723476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702144876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002626649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88701845278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002995973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702318568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004732899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702339955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702340451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702340522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702340533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.88702340536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1054.88702341</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.049998954940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.058307159736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.152934324559e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228136 IEndB=      228136 NGot=   402653184 MDV=   402510595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402510595 LenY=   402441510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652528 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 8.30D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.68D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.27D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.37D-03 5.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.75D-07 5.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 5.41D-11 9.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 6.78D-15 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 578 with 120 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 228.96 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">340.744 -6.485 237.156 -1.838 -0.522 108.985</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.037 3.008 536.820 -10.403 3.981 180.043</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">PT4741.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 03:31:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.76202 -14.14306 -14.11285 -14.09284 -14.07320 -14.06091 -14.02940 -14.01939 -13.99666 -10.03769 -10.00171 -9.97911 -9.97151 -9.95391 -9.94977 -9.94004 -9.93530 -9.92921 -9.92370 -9.92287 -9.91558 -9.91476 -9.90804 -1.08827 -0.97648 -0.91334 -0.89081 -0.88449 -0.84487 -0.84062 -0.83796 -0.78496 -0.71859 -0.71024 -0.70455 -0.66956 -0.65354 -0.64290 -0.60658 -0.60413 -0.58533 -0.57722 -0.55274 -0.53652 -0.52679 -0.50123 -0.49341 -0.47554 -0.47079 -0.44740 -0.44062 -0.42621 -0.42317 -0.41979 -0.41243 -0.40595 -0.40492 -0.39151 -0.37971 -0.37111 -0.36225 -0.35470 -0.34877 -0.34426 -0.34075 -0.33330 -0.32451 -0.32139 -0.31890 -0.31227 -0.31100 -0.30525 -0.30016 -0.29428 -0.29367 -0.28537 -0.27902 -0.25348 -0.22943 -0.21617 -0.18314 -0.17085</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.11360 -0.10054 -0.07401 -0.03692 -0.02516 0.02068 0.02216 0.02713 0.06328 0.06427 0.07681 0.07914 0.08669 0.08904 0.10422 0.10878 0.11391 0.11690 0.11979 0.12699 0.13049 0.13457 0.14078 0.14547 0.14852 0.15448 0.16127 0.16514 0.16657 0.17218 0.17941 0.18275 0.18605 0.19420 0.20267 0.20684 0.21052 0.21400 0.21852 0.23931 0.24150 0.24566 0.24878 0.26562 0.27034 0.27547 0.27825 0.28576 0.28710 0.29582 0.30032 0.30624 0.31673 0.32491 0.33023 0.33200 0.33332 0.33828 0.34450 0.34867 0.35190 0.36028 0.37059 0.37433 0.37828 0.38508 0.38813 0.39025 0.39459 0.40022 0.41234 0.41441 0.42189 0.42823 0.43056 0.43370 0.44505 0.44852 0.46156 0.46528 0.47236 0.47881 0.48269 0.48890 0.49479 0.51259 0.52470 0.52831 0.53709 0.55007 0.56076 0.56391 0.56873 0.57751 0.58138 0.59444 0.60366 0.61402 0.62678 0.64320 0.65140 0.66994 0.67853 0.69384 0.71147 0.72368 0.73620 0.75680 0.76808 0.78730 0.80094 0.80719 0.83088 0.84352 0.84929 0.86914 0.89288 0.90040 0.92152 0.92543 0.94848 0.96276 0.96679 0.97798 0.98254 0.99362 1.01188 1.02104 1.02896 1.04011 1.04378 1.05158 1.06936 1.10315 1.10976 1.14765 1.15597 1.16492 1.17096 1.17854 1.19110 1.21164 1.21858 1.24532 1.25186 1.28724 1.31249 1.32752 1.35382 1.38761 1.40237 1.43560 1.47848 1.50856 1.52102 1.57219 1.71020 22.27265 22.34236 22.49913 22.54004 22.56351 22.57580 22.58280 22.60150 22.63063 22.63870 22.65198 22.66718 22.70630 22.77271 31.27440 31.37617 31.43208 31.47108 31.49845 31.50512 31.52349 31.56454 41.53877</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.219201 -0.187978 -0.065681 -0.482716 -0.030707 0.026201 -0.132584 -0.353107 0.000625 -0.394968 -0.393964 -0.373986 -0.376815 0.386325 -0.613929 0.040260 -0.396206 0.368428 -0.221684 -0.377796 -0.310072 0.206893 -0.049273 0.215480 0.224030 0.240398 0.230368 0.213680 0.192765 0.214029 0.214049 0.193444 0.222529 0.225928 0.249023 0.229719 0.313029 0.403071 0.370393</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N N N N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.219201 -0.187978 -0.065681 -0.079645 -0.030707 0.026201 -0.132584 0.017285 0.000625 0.044542 0.076803 0.032459 0.051264 0.386325 0.027972 0.040260 -0.147183 0.368428 0.008034 -0.064767 -0.310072 0.206893 -0.049273</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.94180062e-01 2.15049550e-01 4.16161389e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40744417e+02 -6.48469483e+00 2.37155822e+02 -1.83819155e+00 -5.22370607e-01 1.08985494e+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">-6.2768 -0.0002 -0.0002 0.0007 2.0251 5.4283 26.4626 32.1190 37.9670</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">26.3040 32.0992 37.9614 52.4171 69.6965 72.7864 112.5610 133.1723 139.9564 151.6608 188.5201 198.6662 225.0306 227.4097 239.0748 277.0339 280.4703 309.5650 312.9702 324.1525 351.0031 390.6541 414.8016 442.3247 467.1788 472.6711 490.4129 528.6792 561.6074 601.3884 610.5873 617.0334 636.8282 657.3346 668.2684 734.2204 737.3055 750.9050 769.5217 772.3597 801.5831 810.7051 847.7497 850.8456 858.9817 892.2086 899.8141 932.3436 948.7674 987.8080 989.0058 1005.0292 1010.9884 1049.0422 1065.6794 1072.0226 1080.2758 1083.2309 1117.6328 1126.8750 1138.1826 1146.4636 1153.9179 1176.3476 1185.4524 1199.1849 1202.3771 1209.5244 1224.4592 1250.1519 1287.3623 1292.6229 1298.5292 1339.5239 1349.2450 1359.2617 1370.2356 1375.2392 1392.2072 1396.2941 1411.2150 1431.6402 1443.9569 1455.5219 1457.2556 1458.9226 1462.6311 1474.5994 1480.5147 1481.6791 1540.4599 1573.5352 1601.0867 1629.5648 2141.5903 2853.1849 2866.2707 2882.3255 2932.0087 2940.3458 3022.4926 3028.5877 3038.1831 3067.8788 3079.9963 3112.3821 3141.4683 3173.3775 3207.0738 3396.0451 3600.9582</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.8907 7.7712 5.6738 5.5341 5.4712 6.1603 5.5475 5.6072 5.9840 3.9074 7.5225 6.7584 1.4609 4.6709 1.9834 3.6755 4.7642 2.8111 7.5649 2.5337 3.4180 2.6630 3.1471 5.1647 6.8331 2.7430 8.0484 4.7645 5.1182 4.5110 4.7796 4.3608 9.9000 9.1515 3.6123 1.8242 1.5260 3.4406 5.7116 4.7347 1.5245 1.4534 1.5866 5.0745 7.2804 6.1065 1.3923 2.0537 10.1011 1.4394 3.5503 2.8817 3.8720 1.6644 1.8157 2.1402 2.0552 2.1935 6.4140 1.7102 4.8165 2.7706 3.5374 3.6965 2.6830 1.2237 1.3901 2.8174 2.6173 1.5063 1.5466 1.5293 1.8943 1.3715 1.8059 1.8288 1.5671 1.4805 2.1187 2.1354 2.6774 1.1779 5.8186 1.0897 1.1006 1.2530 1.0761 1.1055 2.2462 1.0541 2.2215 6.6695 6.0099 4.6242 12.5957 1.0685 1.0597 1.0672 1.0678 1.0709 1.0743 1.0888 1.0909 1.0930 1.1009 1.0905 1.0885 1.0940 1.0949 1.0779 1.0849</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0024 0.0047 0.0048 0.0090 0.0157 0.0192 0.0414 0.0586 0.0691 0.0530 0.1575 0.1572 0.0436 0.1423 0.0668 0.1662 0.2208 0.1587 0.4366 0.1569 0.2481 0.2394 0.3190 0.5954 0.8787 0.3611 1.1405 0.7846 0.9511 0.9613 1.0499 0.9782 2.3655 2.3298 0.9505 0.5794 0.4888 1.1430 1.9927 1.6641 0.5771 0.5628 0.6718 2.1644 3.1650 2.8640 0.6642 1.0518 5.3572 0.8275 2.0460 1.7149 2.3317 1.0792 1.2149 1.4491 1.4131 1.5164 4.7204 1.2795 3.6762 2.1456 2.7751 3.0137 2.2214 1.0368 1.1841 2.4284 2.3120 1.3871 1.5101 1.5055 1.8819 1.4499 1.9369 1.9908 1.7335 1.6497 2.4195 2.4529 3.1416 1.4224 7.1478 1.3602 1.3770 1.5714 1.3564 1.4163 2.9008 1.3634 3.1060 9.7296 9.0771 7.2349 34.0367 5.1251 5.1295 5.2236 5.4084 5.4551 5.7826 5.8843 5.9331 6.0609 6.1533 6.2238 6.3294 6.4908 6.6352 7.3242 8.2885</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.5052 2.4234 0.6956 0.8264 5.7946 4.8874 4.2453 2.3831 1.7026 10.9863 1.1166 1.7084 2.3131 0.7989 3.7040 7.2996 5.5419 7.0857 6.7927 4.6192 1.0995 0.3110 7.2107 7.0062 1.7458 2.4385 1.5361 2.7210 3.1550 0.6675 0.0910 3.0444 0.2726 7.2039 16.5033 9.3958 114.1464 18.0017 13.8653 0.8092 8.8368 133.5911 3.6339 5.0099 33.1993 2.4508 9.5882 2.2993 26.2423 5.4291 6.4042 83.2142 1.4044 9.2422 10.0271 3.7737 7.5322 4.9034 54.7674 20.3287 10.9008 49.7922 17.5983 24.3099 13.0500 7.3518 6.5885 7.0147 29.8634 132.2909 28.3671 66.4952 1.7044 31.6206 20.6579 25.6981 59.7913 12.8293 1.4267 27.8992 36.3513 0.9690 48.4353 9.1171 15.5069 188.2244 3.7873 19.0066 284.9827 8.3885 200.1872 129.2631 398.4319 79.1185 52.6432 51.2879 107.1561 102.5289 66.3757 90.2985 47.0779 57.4254 48.9102 21.5589 31.2465 6.4637 13.2245 12.2304 10.9456 46.8816 176.0026</array>
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