<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202608</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="5.62303"
                        y3="-1.7528"
                        z3="0.06864"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.47844"
                        y3="1.06686"
                        z3="-2.43003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.30802"
                        y3="-1.31989"
                        z3="0.7658"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.8779"
                        y3="-4.43165"
                        z3="-0.05077"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.74601"
                        y3="-4.31413"
                        z3="-0.44472"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.56193"
                        y3="-2.57662"
                        z3="0.42201"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-8.30584"
                        y3="-2.2689"
                        z3="2.16544"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.53047"
                        y3="2.27116"
                        z3="0.48787"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.11415"
                        y3="0.50481"
                        z3="-0.25603"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.3342"
                        y3="0.06039"
                        z3="-0.65389"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.81822"
                        y3="-3.83281"
                        z3="-0.13297"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-8.52979"
                        y3="-2.22666"
                        z3="0.97111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1922"
                        y3="2.77565"
                        z3="-0.09922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.07787"
                        y3="1.45135"
                        z3="-0.6270"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.45372"
                        y3="3.14466"
                        z3="0.45739"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.38758"
                        y3="1.04394"
                        z3="-0.02253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.14545"
                        y3="0.59043"
                        z3="-0.59798"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.86688"
                        y3="3.73464"
                        z3="-0.10723"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.63167"
                        y3="4.45802"
                        z3="1.00774"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2159"
                        y3="1.01189"
                        z3="-1.26048"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.6693"
                        y3="4.98509"
                        z3="0.42246"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.53445"
                        y3="0.11862"
                        z3="0.00867"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.59054"
                        y3="5.34897"
                        z3="0.98748"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.77367"
                        y3="0.48765"
                        z3="0.37534"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.89918"
                        y3="-0.42017"
                        z3="0.40596"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.24271"
                        y3="-0.26407"
                        z3="0.70637"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.8584"
                        y3="-2.41156"
                        z3="0.17468"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.86078"
                        y3="-1.54317"
                        z3="0.55771"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.4632"
                        y3="-0.86823"
                        z3="-0.25921"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.17498"
                        y3="-0.41018"
                        z3="0.23174"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.08065"
                        y3="-0.97645"
                        z3="-1.49183"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.48311"
                        y3="-1.71368"
                        z3="0.10185"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.38153"
                        y3="-1.52107"
                        z3="-1.26128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.08175"
                        y3="-0.41856"
                        z3="-1.00861"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.82664"
                        y3="3.4635"
                        z3="-0.55045"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.60602"
                        y3="4.71354"
                        z3="1.42981"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.47128"
                        y3="5.72505"
                        z3="0.41708"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.31658"
                        y3="-0.91353"
                        z3="-0.29455"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.70735"
                        y3="6.3528"
                        z3="1.39945"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.00284"
                        y3="1.52139"
                        z3="0.67994"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.81922"
                        y3="0.48776"
                        z3="0.7309"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.74158"
                        y3="0.64359"
                        z3="0.99765"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.90218"
                        y3="-1.78035"
                        z3="0.71398"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.02912"
                        y3="-0.50538"
                        z3="1.32012"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.65969"
                        y3="-0.70223"
                        z3="-2.44642"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.1322"
                        y3="-1.73756"
                        z3="-2.00629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 13 N 5 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.2539999999997</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/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,18,19,22,24,26,31,28,33,17,30,16,25,29,13,14,15,27,32,20,10,8,9,11,12,2,4,5,6,7,1,3/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1/rA:46OO1OO1O1O1O1N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s13;s8s13;s8;s14s16;s13;s15;s2s9s14;s18;s16;s19s21;s22;s1s24;s25;s1s11;s26s27;s3;s10s29;s29;s3s12;s31s32;s17;s18;s19;s21;s22;s23;s24;s9;s26;s28;s30;s31;s33;/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-28181.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=000202608.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202608</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 5 6 7 8 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 28 29 29 30 31 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">25 27 20 29 32 11 11 12 12 15 16 10 20 41 30 27 32 14 15 18 17 20 19 17 22 34 21 35 23 36 23 37 24 38 39 25 40 26 28 42 28 43 30 31 44 33 45 33 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4021 1.404 1.1999 1.403 1.406 1.22 1.2159 1.2204 1.2159 1.3868 1.3368 1.3581 1.4398 1.0302 1.3087 1.4547 1.4541 1.4302 1.4274 1.4288 1.3718 1.5061 1.4351 1.4421 1.4739 1.0912 1.3723 1.0914 1.3705 1.0922 1.4279 1.0912 1.344 1.0976 1.0913 1.4463 1.1018 1.3855 1.4284 1.0759 1.3804 1.0794 1.4527 1.3829 1.1022 1.429 1.0787 1.3804 1.0795</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">25 29 15 10 10 20 9 4 4 5 6 6 7 14 14 15 13 13 17 8 8 13 8 8 17 14 14 16 13 13 21 15 15 23 2 2 9 18 18 23 16 16 24 19 19 21 22 22 25 1 1 24 25 25 28 1 1 11 26 26 27 3 3 30 10 10 29 29 29 33 3 3 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">27 32 16 20 41 41 30 5 27 27 7 32 32 15 18 18 17 20 20 13 19 19 17 22 22 16 34 34 21 35 35 23 36 36 9 14 14 23 37 37 24 38 38 21 39 39 25 40 40 24 26 26 28 42 42 11 28 28 27 43 43 30 31 31 29 44 44 33 45 45 12 33 33 32 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">104.7426 104.3851 119.1329 118.1227 122.1699 119.7074 119.7744 126.0807 116.1888 117.7304 126.0 116.1672 117.8328 116.9971 124.0682 118.9333 120.7382 119.6098 119.6242 122.136 118.146 119.718 122.2173 119.0174 118.7646 118.7766 121.7974 119.4214 120.1789 119.1693 120.6471 119.6762 118.2258 122.0977 124.0295 125.7724 110.198 120.7961 120.6751 118.5283 123.4246 115.4705 121.1046 120.6946 120.7365 118.5686 123.4326 121.6573 114.91 115.9894 110.5011 133.5095 107.2257 127.1119 125.6623 114.7161 111.3891 133.8948 106.1414 126.8095 127.0491 112.8663 110.9255 136.2082 117.0257 127.8979 115.0764 107.0072 126.4871 126.5057 114.7167 111.4533 133.83 106.2289 126.7345 127.0366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">27 27 25 25 32 32 29 29 16 16 15 15 20 41 10 10 41 41 9 9 4 4 5 5 6 6 7 7 15 15 18 18 14 14 18 18 14 14 15 15 13 13 20 20 13 13 17 17 8 8 13 13 8 8 22 22 8 8 17 17 13 13 35 35 15 15 36 36 18 18 37 37 16 16 38 38 22 22 40 40 1 1 24 24 25 25 42 42 1 1 11 11 3 3 31 31 3 3 30 30 29 29 45 45 3 3 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 3 3 3 3 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">25 25 27 27 29 29 32 32 15 15 16 16 10 10 20 20 20 20 30 30 27 27 27 27 32 32 32 32 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">24 26 11 28 30 31 12 33 13 19 17 22 30 30 2 14 2 14 29 44 1 28 1 28 3 33 3 33 17 20 17 20 8 19 8 19 21 35 21 35 16 34 16 34 2 9 2 9 23 36 23 36 14 34 14 34 24 38 24 38 23 37 23 37 21 39 21 39 19 39 19 39 25 40 25 40 1 26 1 26 28 42 28 42 27 43 27 43 26 43 26 43 10 44 10 44 33 45 33 45 32 46 32 46 31 46 31 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-179.9666 -0.0073 179.9361 -0.0134 -179.9908 -0.0181 -179.9338 0.0326 0.1711 -179.8289 -0.4433 179.8738 179.838 -0.1034 0.0165 -179.9081 179.9593 0.0347 179.953 -0.0529 179.918 -0.1473 -0.1196 179.8152 -179.9861 0.0573 0.0634 -179.8933 -0.3561 -178.4293 179.2145 1.1412 0.2236 -179.7763 -179.3699 0.6301 179.9689 -0.8156 -0.4684 178.7472 0.109 -179.1056 178.182 -1.0326 93.7342 -86.3428 -84.3607 95.5622 179.6507 -0.1706 -0.3494 179.8294 0.3085 179.5421 179.9921 -0.7742 -8.4061 171.7855 171.8999 -7.9084 0.0227 179.7598 -179.1812 0.5559 -0.1016 -179.881 179.7124 -0.067 0.2704 -179.9454 -179.4722 0.3119 -179.9972 0.1134 -0.1993 179.9113 -2.0975 177.9551 177.7986 -2.1487 0.0243 179.9804 179.9738 -0.0701 -0.0314 179.9663 -179.9883 0.0094 0.0279 -179.9697 -179.9084 0.0939 -178.3568 1.6483 1.6801 -178.3148 -0.0019 -179.9682 179.9617 -0.0046 0.0216 -179.967 179.9879 -0.0007 -0.0342 179.9544 179.9234 -0.088</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">243</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 133087 LenC2= 16210 LenP2D= 49123.</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= 356 RedAO= T EigKep= 5.54D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 17 out of a maximum of 243</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00334 0.00961 0.00977 0.01045 0.01079 0.01278 0.01409 0.01459 0.01601 0.01623 0.01635 0.01656 0.01667 0.01748 0.01770 0.01781 0.01794 0.01845 0.01860 0.01874 0.01933 0.01935 0.01955 0.01978 0.01985 0.01990 0.02048 0.02086 0.02089 0.02123 0.02137 0.02143 0.02152 0.02164 0.02244 0.02367 0.02393 0.02821 0.02895 0.04457 0.04615 0.09706 0.10471 0.14320 0.15403 0.15632 0.15953 0.15995 0.15996 0.16000 0.16000 0.16000 0.16002 0.16006 0.16008 0.16084 0.20025 0.21493 0.21974 0.22007 0.22031 0.22224 0.22461 0.22625 0.22858 0.23408 0.23885 0.24355 0.24675 0.24726 0.24953 0.24970 0.24985 0.25000 0.25000 0.25000 0.25012 0.25021 0.25159 0.25220 0.25347 0.28459 0.29521 0.31704 0.32171 0.33462 0.33527 0.33951 0.34562 0.34663 0.34668 0.34677 0.34714 0.35206 0.36055 0.36106 0.36190 0.36474 0.36881 0.37085 0.37710 0.38290 0.38679 0.38879 0.39060 0.39178 0.39431 0.39809 0.40503 0.41595 0.41680 0.42726 0.43211 0.43582 0.44297 0.45406 0.46154 0.46494 0.48436 0.48609 0.48708 0.49477 0.50236 0.53630 0.55498 0.56298 0.66008 0.72162 0.94387 0.96041 0.96953 1.01839</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.02671018D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00120897 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000064 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="233">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000109 0.000021 0.006531 0.001209</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">-3.042696e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 5 6 7 8 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 28 29 29 30 31 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">25 27 20 29 32 11 11 12 12 15 16 10 20 41 30 27 32 14 15 18 17 20 19 17 22 34 21 35 23 36 23 37 24 38 39 25 40 26 28 42 28 43 30 31 44 33 45 33 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4176 1.3972 1.2546 1.4123 1.3979 1.3008 1.2932 1.2999 1.293 1.3798 1.3607 1.3724 1.4177 1.033 1.3216 1.4338 1.434 1.4456 1.4573 1.4344 1.3973 1.5112 1.4344 1.4373 1.4661 1.0946 1.3982 1.0951 1.3949 1.0939 1.4309 1.0952 1.3739 1.0967 1.0949 1.4356 1.0962 1.4069 1.4293 1.0881 1.3931 1.0866 1.442 1.4041 1.1055 1.429 1.0873 1.3944 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">25 29 15 10 10 20 9 4 4 5 6 6 7 14 14 15 13 13 17 8 8 13 8 8 17 14 14 16 13 13 21 15 15 23 2 2 9 18 18 23 16 16 24 19 19 21 22 22 25 1 1 24 25 25 28 1 1 11 26 26 27 3 3 30 10 10 29 29 29 33 3 3 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">27 32 16 20 41 41 30 5 27 27 7 32 32 15 18 18 17 20 20 13 19 19 17 22 22 16 34 34 21 35 35 23 36 36 9 14 14 23 37 37 24 38 38 21 39 39 25 40 40 24 26 26 28 42 42 11 28 28 27 43 43 30 31 31 29 44 44 33 45 45 12 33 33 32 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">105.8886 105.548 118.5652 120.2932 121.2728 118.3613 117.4702 125.2606 115.9246 118.8147 125.3388 115.8494 118.8118 116.6539 124.8548 118.4462 119.0363 124.4277 116.5329 123.2321 117.4362 119.3272 121.8862 118.6979 119.4116 120.4968 119.451 120.0493 120.7055 119.91 119.3213 120.6509 117.3105 122.031 123.2678 123.1044 113.514 120.6623 119.7706 119.5613 123.0556 117.2419 119.7022 120.1185 120.2417 119.6284 124.8814 118.3919 116.7268 118.6919 108.8791 132.4289 107.8471 125.2977 126.8552 118.0229 111.3047 130.6724 106.0805 128.4069 125.5126 115.6254 109.709 134.6656 118.8428 124.6433 116.5138 107.2039 124.8968 127.8991 117.9719 111.1556 130.8725 106.3835 128.1826 125.4339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">27 27 25 25 32 32 29 29 16 16 15 15 20 41 10 10 41 41 9 9 4 4 5 5 6 6 7 7 15 15 18 18 14 14 18 18 14 14 15 15 13 13 20 20 13 13 17 17 8 8 13 13 8 8 22 22 8 8 17 17 13 13 35 35 15 15 36 36 18 18 37 37 16 16 38 38 22 22 40 40 1 1 24 24 25 25 42 42 1 1 11 11 3 3 31 31 3 3 30 30 29 29 45 45 3 3 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 3 3 3 3 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">25 25 27 27 29 29 32 32 15 15 16 16 10 10 20 20 20 20 30 30 27 27 27 27 32 32 32 32 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">24 26 11 28 30 31 12 33 13 19 17 22 30 30 2 14 2 14 29 44 1 28 1 28 3 33 3 33 17 20 17 20 8 19 8 19 21 35 21 35 16 34 16 34 2 9 2 9 23 36 23 36 14 34 14 34 24 38 24 38 23 37 23 37 21 39 21 39 19 39 19 39 25 40 25 40 1 26 1 26 28 42 28 42 27 43 27 43 26 43 26 43 10 44 10 44 33 45 33 45 32 46 32 46 31 46 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-179.9165 0.0056 179.9137 -0.0084 -179.9874 -0.0107 -179.9049 0.053 1.2089 -178.0189 -2.2363 178.5216 177.0731 0.2238 -3.72 -179.9454 173.2198 -3.0055 179.7128 -0.3898 -179.9258 -0.0214 0.0558 179.9602 -179.926 0.1261 0.1274 -179.8205 -3.9274 176.7401 173.5824 -5.7501 1.8671 -178.919 -175.8089 3.405 179.8615 -3.052 -2.6697 174.4168 3.0898 -177.5287 -177.5256 1.8559 137.2732 -46.4944 -42.0745 134.1579 177.5689 -1.4498 -1.6902 179.2911 0.0836 -179.2943 179.3204 -0.0575 -0.9689 179.2079 179.7699 -0.0534 0.1787 179.2965 -176.9247 2.1931 -0.8357 -179.5991 178.1357 -0.6276 1.63 -179.599 -177.4896 1.2814 179.9082 -0.0737 -0.2727 179.7454 -0.4963 179.6035 179.4859 -0.4144 -0.001 179.9667 179.9065 -0.1258 -0.004 179.9957 -179.9711 0.0287 0.0078 -179.9919 -179.9016 0.0987 -179.087 1.0073 0.9439 -178.9618 -0.0333 -179.8882 179.9371 0.0823 0.064 -179.942 179.9131 -0.0929 -0.0735 179.9323 179.8772</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.623034"
                                 y3="-1.752798"
                                 z3="0.068639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.478443"
                                 y3="1.066856"
                                 z3="-2.430033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.308021"
                                 y3="-1.319891"
                                 z3="0.765795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.877896"
                                 y3="-4.43165"
                                 z3="-0.050766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.746012"
                                 y3="-4.314129"
                                 z3="-0.444718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-9.561927"
                                 y3="-2.576618"
                                 z3="0.422007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.30584"
                                 y3="-2.268904"
                                 z3="2.165439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.530474"
                                 y3="2.271162"
                                 z3="0.487872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.114147"
                                 y3="0.504808"
                                 z3="-0.256026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.334204"
                                 y3="0.060388"
                                 z3="-0.653885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.818216"
                                 y3="-3.832814"
                                 z3="-0.132974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.529787"
                                 y3="-2.226657"
                                 z3="0.971107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.192202"
                                 y3="2.775654"
                                 z3="-0.099215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.077867"
                                 y3="1.451352"
                                 z3="-0.626997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.453718"
                                 y3="3.144665"
                                 z3="0.457385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.387578"
                                 y3="1.043943"
                                 z3="-0.022528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.145452"
                                 y3="0.590425"
                                 z3="-0.597979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.866882"
                                 y3="3.734641"
                                 z3="-0.107234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.631667"
                                 y3="4.458018"
                                 z3="1.007739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.215895"
                                 y3="1.01189"
                                 z3="-1.260477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.669296"
                                 y3="4.985088"
                                 z3="0.422464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.534453"
                                 y3="0.118618"
                                 z3="0.008674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.590538"
                                 y3="5.348969"
                                 z3="0.987483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.77367"
                                 y3="0.487653"
                                 z3="0.375338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.899184"
                                 y3="-0.420167"
                                 z3="0.405963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.242709"
                                 y3="-0.264067"
                                 z3="0.706368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.858396"
                                 y3="-2.411562"
                                 z3="0.174676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.860776"
                                 y3="-1.543172"
                                 z3="0.557711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.463197"
                                 y3="-0.868234"
                                 z3="-0.259211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.174981"
                                 y3="-0.410183"
                                 z3="0.231735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.080648"
                                 y3="-0.976453"
                                 z3="-1.491826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.483105"
                                 y3="-1.713684"
                                 z3="0.101851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.381529"
                                 y3="-1.521074"
                                 z3="-1.261283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.081747"
                                 y3="-0.418563"
                                 z3="-1.008612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.826635"
                                 y3="3.463502"
                                 z3="-0.550449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.606023"
                                 y3="4.713541"
                                 z3="1.429811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.471277"
                                 y3="5.725051"
                                 z3="0.417078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.316579"
                                 y3="-0.913531"
                                 z3="-0.294551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.707346"
                                 y3="6.352803"
                                 z3="1.399448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.00284"
                                 y3="1.521388"
                                 z3="0.679937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.81922"
                                 y3="0.487761"
                                 z3="0.730903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.741583"
                                 y3="0.643586"
                                 z3="0.997652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.902179"
                                 y3="-1.780346"
                                 z3="0.71398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.029118"
                                 y3="-0.505378"
                                 z3="1.320116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.659686"
                                 y3="-0.702227"
                                 z3="-2.446416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.132202"
                                 y3="-1.737564"
                                 z3="-2.006291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 5 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2539999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,18,19,22,24,26,31,28,33,17,30,16,25,29,13,14,15,27,32,20,10,8,9,11,12,2,4,5,6,7,1,3/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1/rA:46OO1OO1O1O1O1N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s13;s8s13;s8;s14s16;s13;s15;s2s9s14;s18;s16;s19s21;s22;s1s24;s25;s1s11;s26s27;s3;s10s29;s29;s3s12;s31s32;s17;s18;s19;s21;s22;s23;s24;s9;s26;s28;s30;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 8.038954 0.000000 11.959244 6.263761 0.000000 3.503557 11.110156 14.546135 0.000000 2.615163 9.224382 12.479203 2.171161 0.000000 15.211397 9.314062 3.505062 17.544574 15.430591 0.000000 14.095264 8.880259 2.617424 16.477328 14.437812 2.170714 0.000000 5.092341 5.102542 9.544207 8.591434 7.387521 13.028103 11.868114 0.000000 8.066360 2.333736 4.686387 11.146823 9.221706 8.088532 7.203751 5.024529 0.000000 9.167431 2.758900 3.572709 12.093525 10.081194 6.848057 6.171819 6.370681 1.358065 0.000000 2.407400 9.905443 13.394800 1.219953 1.215923 16.437613 15.377438 7.485232 9.930620 10.885771 0.000000 14.189480 8.493317 2.408448 16.586690 14.496915 1.220367 1.215881 11.949614 7.080056 5.904681 15.471261 0.000000 7.073117 3.338227 7.731405 10.536483 9.012724 11.138291 10.138685 2.463067 3.240459 4.485072 9.358261 10.111469 0.000000 6.442000 2.412649 7.099241 9.786838 8.087142 10.500028 9.587729 2.816079 2.416297 3.684797 8.578973 9.495967 1.430176 0.000000 6.443560 4.609994 8.959463 9.946297 8.652814 12.412847 11.290401 1.386845 4.495271 5.802748 8.821087 11.348365 1.427374 2.436423 0.000000 4.277645 4.554418 9.045585 7.754128 6.337686 12.493868 11.406636 1.336785 4.539903 5.839930 6.589804 11.439973 2.797209 2.422009 2.348498 0.000000 5.097432 3.235465 7.814310 8.417035 6.726313 11.212426 10.253739 2.433564 3.278605 4.511251 7.208434 10.198443 2.435709 1.371778 2.780821 1.442116 0.000000 8.500702 3.589774 7.477731 11.965059 10.422426 10.757132 9.825767 3.746725 3.465491 4.459444 10.785535 9.768316 1.428768 2.525097 2.460092 4.223570 3.765158 0.000000 7.442255 5.743783 9.822495 10.916135 9.797348 13.233508 12.055944 2.420838 5.590715 6.838130 9.845781 12.163115 2.475430 3.758550 1.435079 3.645375 4.215805 2.830051 0.000000 7.495399 1.199922 5.955899 10.667360 8.803414 9.239285 8.530406 4.321779 1.439761 2.400113 9.449305 8.304286 2.538135 1.506069 3.824475 3.810323 2.488473 2.977441 5.012904 0.000000 9.225926 4.913654 8.465569 12.726091 11.330650 11.672972 10.675915 4.196213 4.756138 5.702011 11.581310 10.681648 2.428153 3.761238 2.809905 5.007506 4.862888 1.372311 2.432032 4.349410 0.000000 2.804989 5.654695 9.975812 6.290784 4.974515 13.377231 12.269655 2.423025 5.667971 6.900784 5.139745 12.327712 4.271080 3.758756 3.699697 1.473948 2.509573 5.697439 4.842429 4.997448 6.444009 0.000000 8.752450 5.856329 9.597549 12.241081 11.045613 12.892139 11.771368 3.672310 5.685731 6.787251 11.150988 11.856252 2.821619 4.249799 2.425910 4.773125 5.046321 2.434858 1.370457 5.208337 1.427879 6.081223 0.000000 2.415596 6.877100 11.234925 5.832437 4.967399 14.659511 13.486165 2.868013 6.916714 8.184099 4.806764 13.590599 5.142956 4.897342 4.253061 2.482175 3.757908 6.526227 5.102540 6.231020 7.060809 1.343982 6.442492 0.000000 1.402124 8.042605 12.245605 4.496209 3.988742 15.610781 14.432473 4.312559 8.093657 9.306431 3.575085 14.552594 6.560345 6.201397 5.698494 3.828655 4.962576 7.956472 6.509265 7.446621 8.506585 2.457658 7.861477 1.446325 0.000000 2.290495 9.363058 13.591931 4.283160 4.468568 16.965393 15.745019 5.355398 9.437591 10.668957 3.690616 15.896335 7.720008 7.487021 6.722638 5.080795 6.293490 9.078385 7.339803 8.777501 9.499161 3.792675 8.708420 2.602079 1.385521 0.000000 1.404042 9.401425 13.224814 2.273974 2.289281 16.423015 15.295017 6.384113 9.444429 10.520748 1.454723 15.409889 8.451057 7.844766 7.756425 5.653991 6.499742 9.875991 8.672014 8.886724 10.556419 4.180666 10.008623 3.576562 2.222439 2.245468 0.000000 2.300136 10.146914 14.172084 2.951922 3.627023 17.453854 16.262563 6.554856 10.215453 11.373959 2.608915 16.410015 8.825579 8.422849 7.939539 6.081590 7.140268 10.221031 8.661328 9.603130 10.742374 4.666911 10.027097 3.699694 2.265394 1.428361 1.380428 0.000000 11.126296 4.933083 1.402982 13.810364 11.728383 4.492463 3.990166 8.620482 3.619584 2.355996 12.634784 3.572530 6.729566 6.018234 8.028735 8.083756 6.776186 6.506586 8.961653 4.751523 7.596548 9.055570 8.766731 10.345749 11.390651 12.756857 12.425449 13.366045 0.000000 9.890921 4.066690 2.379632 12.709203 10.682906 5.809374 4.925246 7.226226 2.306980 1.308689 11.519453 4.776043 5.415845 4.721170 6.661090 6.726538 5.476920 5.313943 7.617002 3.606269 6.437014 7.730767 7.513265 8.994725 10.075676 11.428485 11.213571 12.093361 1.452701 0.000000 11.832748 5.122073 2.294886 14.451851 12.333142 4.282825 4.471856 9.413694 4.410722 3.052890 13.281038 3.691521 7.440855 6.676037 8.806231 8.829025 7.447858 7.162043 9.760179 5.260499 8.275700 9.792898 9.521694 11.110631 12.141970 13.522255 13.124619 14.102662 1.382858 2.631139 0.000000 13.106239 7.085041 1.405958 15.600352 13.493353 2.273468 2.289882 10.784237 5.820266 4.575134 14.459379 1.454060 8.894095 8.229032 10.178250 10.249408 8.958274 8.573352 11.044891 6.968688 9.560561 11.169270 10.763323 12.455891 13.448098 14.809336 14.358656 15.351598 2.219275 3.558043 2.247265 0.000000 13.074443 6.550556 2.302594 15.581619 13.446199 2.949877 3.627123 10.755854 5.732369 4.387573 14.430869 2.607663 8.784855 8.054826 10.138271 10.175917 8.809529 8.449556 11.051502 6.665654 9.498380 11.111258 10.761426 12.428289 13.430154 14.809458 14.339819 15.350475 2.260607 3.707443 1.429004 1.380417 0.000000 4.854270 3.283516 7.653077 7.950470 6.103178 10.954071 10.080930 3.401896 3.410680 4.455990 6.732825 9.978481 3.438214 2.156383 3.870931 2.194648 1.091208 4.675333 5.305575 2.718233 5.857779 2.709096 6.122917 4.045595 5.020829 6.397068 6.224298 7.047932 6.603037 5.401085 7.200322 8.733107 8.538525 0.000000 9.115406 3.065613 6.685519 12.520425 10.855768 9.862224 9.067338 4.635103 2.987176 3.723526 11.320069 8.923300 2.180011 2.771594 3.446462 4.888001 4.134021 1.091367 3.921335 2.624413 2.145045 6.343669 3.429715 7.299095 8.699764 9.885715 10.510564 10.960873 5.663333 4.596953 6.220612 7.695739 7.497208 4.872271 0.000000 7.264206 6.699222 10.784405 10.659234 9.740237 14.220446 12.975532 2.618811 6.544882 7.828149 9.655312 13.129472 3.452515 4.611281 2.175958 3.952589 4.821336 3.921967 1.092157 5.962124 3.437470 4.898462 2.159074 4.865053 6.184507 6.840965 8.391968 8.217022 9.955969 8.583120 10.787504 12.035913 12.077401 5.882841 5.013231 0.000000 10.313529 5.459384 8.552596 13.812476 12.394236 11.592081 10.661676 5.286622 5.302574 6.058537 12.663769 10.647026 3.425298 4.664166 3.900719 6.082498 5.851666 2.145211 3.403309 5.009321 1.091214 7.527032 2.172068 8.150549 9.596224 10.577655 11.646746 11.829373 7.737196 6.707120 8.354662 9.569547 9.500226 6.804007 2.485355 4.321245 0.000000 2.481131 5.610210 9.691356 5.765605 4.181957 13.005200 11.956973 3.372301 5.613017 6.731311 4.561774 11.985932 4.838385 4.023984 4.528202 2.183745 2.658523 6.256352 5.778272 5.018324 7.155069 1.097609 6.949375 2.129597 2.721025 4.103430 3.874111 4.666104 8.779964 7.526872 9.473400 10.836538 10.758866 2.397780 6.758443 5.928090 8.215884 0.000000 9.572659 6.883592 10.415715 13.031667 11.940374 13.643604 12.496323 4.562298 6.700781 7.755307 11.976554 12.614089 3.912462 5.341062 3.425887 5.747103 6.114463 3.406326 2.144298 6.268924 2.172622 6.985116 1.091349 7.209978 8.591584 9.326001 10.777271 10.687680 9.642102 8.422509 10.399727 11.568728 11.597729 7.196550 4.309434 2.508600 2.470935 7.904261 0.000000 3.388011 7.203162 11.662582 6.651206 5.989191 15.132502 13.917399 2.590684 7.249894 8.568542 5.711733 14.045092 5.032147 5.095914 3.909070 2.749728 4.168837 6.322323 4.482863 6.534329 6.651063 2.138812 5.849220 1.101775 2.155952 2.864535 4.377953 4.192167 10.776373 9.389582 11.567172 12.911185 12.899516 4.689305 7.206066 4.061636 7.723605 3.118002 6.504732 0.000000 7.800375 3.231563 4.839231 10.901636 9.037310 8.332787 7.192589 4.707379 1.030195 2.096536 9.696337 7.242753 3.157431 2.524151 4.224461 4.309773 3.250500 3.485922 5.267656 2.145765 4.652248 5.414766 5.431769 6.602471 7.778411 9.093097 9.166051 9.892270 4.012184 2.570035 5.024362 6.109146 6.240473 3.501849 3.239900 6.158609 5.258209 5.421403 6.420997 6.900108 0.000000 3.330761 9.845662 14.188036 5.184186 5.535492 17.610012 16.351334 5.483114 9.936115 11.213418 4.708405 16.522605 7.920984 7.875564 6.788559 5.465018 6.786590 9.213092 7.202851 9.245064 9.482740 4.353575 8.560267 3.036461 2.208189 1.075898 3.285002 2.233756 13.350338 11.987558 14.137754 15.432119 15.443350 7.036098 10.094520 6.566983 10.537321 4.865703 9.068467 2.893474 9.565793 0.000000 3.342157 11.213772 15.217256 2.943366 4.209991 18.483574 17.276034 7.554103 11.292576 12.449435 3.045137 17.439574 9.863170 9.492659 8.933149 7.138563 8.216362 11.248290 9.584562 10.680378 11.724727 5.737247 10.953781 4.722614 3.311033 2.247888 2.205976 1.079440 14.427165 13.157584 15.165650 16.396850 16.405122 8.122865 12.008504 9.073288 12.807331 5.741727 11.566039 5.109545 10.958695 2.702388 0.000000 9.812558 4.800154 2.482761 12.612371 10.638345 5.975668 4.702653 7.171475 2.678024 2.167874 11.438879 4.831214 5.531656 4.948471 6.642937 6.736251 5.626371 5.478579 7.535076 4.108015 6.499185 7.701744 7.464934 8.908860 9.970663 11.291103 11.112314 11.959425 2.163913 1.102230 3.512507 3.856708 4.351312 5.617068 4.909374 8.442408 6.795313 7.532131 8.335168 9.278679 2.493421 11.831040 13.008128 0.000000 11.607281 4.540123 3.334688 14.244784 12.130234 5.193137 5.543087 9.194009 4.338846 3.033581 13.070984 4.716018 7.200667 6.392785 8.592506 8.583869 7.169210 6.937474 9.577220 4.908353 8.091972 9.551620 9.352750 10.873501 11.908950 13.289237 12.903268 13.875693 2.202279 3.076058 1.078727 3.292653 2.244949 6.898889 5.969947 10.614972 8.188545 9.233012 10.251986 11.331726 5.124510 13.902044 14.939824 4.109047 0.000000 13.910862 7.233038 3.344630 16.352535 14.201480 2.940197 4.209015 11.661192 6.656474 5.299285 15.212310 3.043384 9.659285 8.914980 11.036110 11.060645 9.668389 9.291734 11.950011 7.480043 10.333821 11.984003 11.630470 13.311096 14.298052 15.681760 15.163407 16.198372 3.306299 4.736064 2.247852 2.205937 1.079544 9.361196 8.302454 12.989728 10.292291 11.605329 12.457556 13.797316 7.231739 16.330052 17.250271 5.423888 2.716426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1575300 0.0383247 0.0321831</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.0103 7.5026 11.5077 10.4961 29.3043 11.5934</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">717.5582 241.7929 -18.6377 -120.8701 414.3927 -152.9329 32.3224 -15.7305 26.4243 -68.4284</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-35877.9815 -7159.3599 -1081.8454 -383.4610 2250.1605 819.2225 66.4492 -4.1033 -21.3178 -8097.8356 -5469.6484 -1397.2349 421.5257 179.4229 -47.4233</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="6.141753"
                                 y3="-1.616316"
                                 z3="-0.190077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.115806"
                                 y3="-0.321756"
                                 z3="-2.217692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.802787"
                                 y3="-0.449564"
                                 z3="0.677646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.970095"
                                 y3="-3.801248"
                                 z3="-0.458187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.790752"
                                 y3="-4.070319"
                                 z3="-1.154479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-10.152296"
                                 y3="-1.651121"
                                 z3="0.259417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.173274"
                                 y3="-0.502456"
                                 z3="1.999524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.526433"
                                 y3="1.998458"
                                 z3="0.573002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.278241"
                                 y3="0.43846"
                                 z3="-0.318731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.47062"
                                 y3="-0.11523"
                                 z3="-0.712462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="7.741446"
                                 y3="-3.396259"
                                 z3="-0.593843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-9.144614"
                                 y3="-1.067042"
                                 z3="0.836706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.113794"
                                 y3="2.314705"
                                 z3="0.015524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.096558"
                                 y3="0.989934"
                                 z3="-0.562875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.375594"
                                 y3="2.759422"
                                 z3="0.59329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.491668"
                                 y3="0.782372"
                                 z3="-0.036452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.284571"
                                 y3="0.255953"
                                 z3="-0.612271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.994858"
                                 y3="3.224855"
                                 z3="0.012817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.450818"
                                 y3="4.055313"
                                 z3="1.203603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.130993"
                                 y3="0.327368"
                                 z3="-1.144219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.88301"
                                 y3="4.488048"
                                 z3="0.60173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.721282"
                                 y3="-0.014444"
                                 z3="-0.088504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.341494"
                                 y3="4.900825"
                                 z3="1.216329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.916661"
                                 y3="0.417184"
                                 z3="0.433487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.142151"
                                 y3="-0.330119"
                                 z3="0.405992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.437471"
                                 y3="-0.046729"
                                 z3="0.876284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.449049"
                                 y3="-2.094282"
                                 z3="-0.069278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.268738"
                                 y3="-1.16938"
                                 z3="0.573667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.757254"
                                 y3="-0.596427"
                                 z3="-0.260388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.488664"
                                 y3="-0.030083"
                                 z3="0.125958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.226947"
                                 y3="-1.287876"
                                 z3="-1.388607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.915903"
                                 y3="-1.064658"
                                 z3="0.097408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.605151"
                                 y3="-1.586722"
                                 z3="-1.157716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.288064"
                                 y3="-0.731119"
                                 z3="-1.085283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.925203"
                                 y3="2.950706"
                                 z3="-0.495729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.410594"
                                 y3="4.35086"
                                 z3="1.637376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.735539"
                                 y3="5.175249"
                                 z3="0.580739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.663032"
                                 y3="-0.996354"
                                 z3="-0.573478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.408296"
                                 y3="5.89128"
                                 z3="1.678301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.951517"
                                 y3="1.40388"
                                 z3="0.909692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.179112"
                                 y3="0.901116"
                                 z3="0.59952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.737106"
                                 y3="0.870472"
                                 z3="1.379102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.325463"
                                 y3="-1.304044"
                                 z3="0.787748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.444717"
                                 y3="0.449067"
                                 z3="1.12129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.626455"
                                 y3="-1.536891"
                                 z3="-2.260142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.296857"
                                 y3="-2.112993"
                                 z3="-1.810042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 5 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2539999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,18,19,22,24,26,31,28,33,17,30,16,25,29,13,14,15,27,32,20,10,8,9,11,12,2,4,5,6,7,1,3/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1/rA:46OO1OO1O1O1O1N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s13;s8s13;s8;s14s16;s13;s15;s2s9s14;s18;s16;s19s21;s22;s1s24;s25;s1s11;s26s27;s3;s10s29;s29;s3s12;s31s32;s17;s18;s19;s21;s22;s23;s24;s9;s26;s28;s30;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 7.645866 0.000000 13.025949 6.382873 0.000000 3.584038 10.813331 16.165014 0.000000 2.715401 8.814523 14.186291 2.303640 0.000000 16.300285 9.463690 3.582997 19.256267 17.173191 0.000000 15.510805 9.096172 2.714658 18.603876 16.659157 2.303451 0.000000 5.169083 5.141718 9.645626 8.730447 7.615685 13.197270 12.048763 0.000000 8.668041 2.352708 4.717295 12.021631 10.162391 8.167090 7.334925 5.129685 0.000000 9.742888 2.802413 3.625950 12.977780 11.006083 6.924471 6.326537 6.487275 1.372358 0.000000 2.426983 9.515271 14.894107 1.300767 1.293248 17.998878 17.355328 7.593475 10.731956 11.682879 0.000000 15.330656 8.622445 2.427084 18.365601 16.337699 1.299936 1.292952 12.069804 7.123809 5.958194 17.105870 0.000000 7.199408 3.667437 7.477879 10.773269 9.312314 11.008173 9.905670 2.496321 3.058407 4.391193 9.548168 9.890838 0.000000 6.593625 2.434908 7.156257 10.084941 8.412394 10.615571 9.732570 2.865594 2.450184 3.737449 8.813851 9.570227 1.445635 0.000000 6.517440 4.858225 8.785819 10.090810 8.889544 12.347332 11.130856 1.379823 4.423703 5.783978 8.934527 11.197136 1.457300 2.470574 0.000000 4.370404 4.357841 9.402898 7.947166 6.578809 12.879412 11.910787 1.360700 4.790614 6.067253 6.732891 11.814644 2.829315 2.461047 2.356039 0.000000 5.222629 2.944984 8.219914 8.692059 7.023436 11.627497 10.805701 2.446102 3.579539 4.770708 7.418237 10.612151 2.450164 1.397334 2.780111 1.437278 0.000000 8.626083 4.191449 6.904737 12.201977 10.733027 10.377602 9.204692 3.770590 3.085610 4.220379 10.978625 9.247578 1.434396 2.552936 2.484475 4.257230 3.794853 0.000000 7.490968 6.119767 9.417671 11.001210 10.005066 12.964842 11.587842 2.405257 5.413409 6.729434 9.916086 11.774392 2.495772 3.788273 1.434390 3.651472 4.214282 2.844110 0.000000 7.588223 1.254566 6.007667 10.933805 9.060563 9.341762 8.674677 4.372431 1.417727 2.419951 9.637868 8.371772 2.616105 1.511236 3.900872 3.815475 2.474473 3.122930 5.106426 0.000000 9.340102 5.580103 7.709056 12.919734 11.628265 11.123230 9.776884 4.221752 4.380991 5.441783 11.746189 9.958331 2.461845 3.814795 2.844206 5.052500 4.907426 1.398208 2.448726 4.518970 0.000000 2.904305 5.293894 10.560888 6.482791 5.196929 13.974117 13.071634 2.432494 6.020997 7.219622 5.277666 12.941997 4.295314 3.791099 3.696138 1.466144 2.506992 5.722351 4.836060 4.977544 6.476756 0.000000 8.837087 6.418066 8.941901 12.368622 11.300225 12.408195 10.969944 3.689385 5.397418 6.588874 11.263997 11.213644 2.860384 4.303560 2.458281 4.811897 5.080158 2.458283 1.394866 5.353215 1.430918 6.106180 0.000000 2.454548 6.630645 11.753992 5.917818 5.115812 15.211235 14.206495 2.869335 7.234148 8.481931 4.855633 14.145140 5.181005 4.955217 4.248621 2.496958 3.783079 6.557899 5.083418 6.250708 7.087766 1.373939 6.453529 0.000000 1.417605 7.717625 12.948339 4.559913 4.104248 16.348564 15.399068 4.303902 8.486397 9.680005 3.599811 15.310577 6.594591 6.263420 5.683345 3.841799 4.997642 7.983065 6.471229 7.465525 8.520911 2.490940 7.852836 1.435633 0.000000 2.297742 9.099829 14.247339 4.269210 4.553188 17.673554 16.654916 5.328514 9.800945 11.023396 3.670562 16.613493 7.742966 7.552142 6.685875 5.097202 6.337633 9.085869 7.264565 8.811411 9.479978 3.839520 8.657183 2.601109 1.406890 0.000000 1.397164 9.006346 14.365856 2.319173 2.348561 17.609991 16.826036 6.433909 10.054708 11.116182 1.433810 16.650096 8.558756 7.988438 7.802839 5.731653 6.619610 9.979956 8.684269 8.979811 10.639573 4.268763 10.054931 3.601836 2.246360 2.255370 0.000000 2.303720 9.827504 15.089063 2.912619 3.685971 18.430012 17.512900 6.558145 10.706086 11.856555 2.569068 17.415640 8.885577 8.528710 7.934186 6.128305 7.226107 10.268304 8.612681 9.671936 10.759265 4.738323 10.005079 3.711234 2.292346 1.429310 1.393095 0.000000 11.942842 5.044751 1.412309 15.073314 13.050662 4.549613 4.096978 8.720518 3.630141 2.380045 13.790038 3.591561 6.558965 6.072492 7.928934 8.366358 7.101948 6.112058 8.702772 4.799671 7.096012 9.497942 8.342374 10.744363 11.921024 13.254997 13.292348 14.062446 0.000000 10.752756 4.117516 2.415676 13.989321 12.049409 5.892564 5.067441 7.316175 2.302879 1.321594 12.705308 4.822688 5.166512 4.747545 6.510703 7.029331 5.827267 4.776411 7.288979 3.607641 5.800053 8.212762 6.988075 9.420975 10.638734 11.949726 12.116436 12.815996 1.441988 0.000000 12.430973 5.267308 2.302990 15.431552 13.313801 4.272738 4.558197 9.553511 4.440401 3.070767 14.148956 3.676080 7.426653 6.771778 8.837826 9.062478 7.707724 7.050070 9.706560 5.351401 8.116675 10.113317 9.393090 11.419600 12.535249 13.906348 13.763131 14.628379 1.404134 2.626324 0.000000 14.071413 7.221697 1.397872 17.115330 15.062766 2.317680 2.348425 10.892715 5.849425 4.617125 15.845087 1.433980 8.712223 8.298003 10.059890 10.571044 9.321822 8.142969 10.731879 7.036645 8.974880 11.685957 10.248101 12.922210 14.080613 15.406782 15.400313 16.191986 2.237638 3.580102 2.260672 0.000000 13.780949 6.695915 2.303361 16.737151 14.608569 2.915538 3.688199 10.885674 5.760315 4.411109 15.463196 2.572496 8.728100 8.143053 10.129598 10.431471 9.095060 8.259382 10.927898 6.751196 9.229608 11.484919 10.529650 12.780585 13.892895 15.257431 15.102027 15.973485 2.280484 3.712605 1.429008 1.394437 0.000000 5.014305 2.688591 8.285473 8.296537 6.436973 11.555798 10.909076 3.425500 3.830672 4.812837 6.999331 10.613561 3.444957 2.157456 3.874164 2.199855 1.094561 4.697583 5.308052 2.641156 5.899092 2.725388 6.157289 4.097802 5.093806 6.490866 6.391260 7.188463 7.094723 5.943833 7.541710 9.285635 8.934572 0.000000 9.275068 3.785404 6.060484 12.817870 11.211450 9.456856 8.407447 4.676112 2.543097 3.440240 11.564502 8.368846 2.196221 2.817207 3.481064 4.941796 4.192603 1.095134 3.937689 2.816595 2.157314 6.390676 3.445580 7.354813 8.755518 9.926061 10.654124 11.046952 5.227060 3.980318 6.104737 7.236259 7.299883 4.922245 0.000000 7.271060 7.009307 10.433194 10.671236 9.894265 13.991024 12.564706 2.584591 6.412363 7.749606 9.665101 12.787399 3.471545 4.635913 2.166568 3.942382 4.805944 3.937536 1.093928 6.038923 3.455316 4.873648 2.181953 4.817004 6.111659 6.722168 8.356946 8.119259 9.736062 8.311246 10.749839 11.761627 11.974246 5.873623 5.030875 0.000000 10.429345 6.199382 7.571322 14.009548 12.696028 10.841788 9.464100 5.315681 4.851880 5.715946 12.832133 9.691548 3.452856 4.709702 3.938975 6.127607 5.894387 2.162216 3.434397 5.181013 1.095213 7.560271 2.189372 8.180014 9.612367 10.559380 11.731379 11.846515 7.084767 5.906099 8.113141 8.795848 9.121339 6.841271 2.478577 4.357352 0.000000 2.583681 5.098609 10.554508 6.003802 4.423738 13.855891 13.100955 3.402229 6.117377 7.189206 4.732170 12.885240 4.889490 4.082301 4.549678 2.196442 2.688281 6.313341 5.794070 5.006062 7.219852 1.096694 7.000910 2.140947 2.747592 4.153311 3.974115 4.749570 9.433967 8.238509 9.927795 11.598555 11.298752 2.443924 6.842053 5.920233 8.280426 0.000000 9.629505 7.490224 9.654394 13.107787 12.165272 13.054775 11.523434 4.567522 6.398348 7.539224 12.049735 11.848402 3.955180 5.398448 3.452745 5.777694 6.145851 3.442746 2.164016 6.425974 2.189871 6.998218 1.094935 7.200045 8.555797 9.236476 10.788671 10.623544 9.157667 7.839166 10.245617 10.962508 11.321609 7.229630 4.338041 2.526612 2.512642 7.943759 0.000000 3.427497 7.040650 11.901796 6.716652 6.132735 15.423393 14.294459 2.519507 7.396651 8.710423 5.752014 14.311244 5.003268 5.090228 3.837295 2.707825 4.132868 6.283288 4.401293 6.509558 6.606711 2.126385 5.794390 1.096154 2.162885 2.878429 4.408308 4.211714 10.956645 9.580579 11.725433 13.127223 13.072405 4.686046 7.187291 3.958598 7.684279 3.101791 6.431825 0.000000 8.729131 3.250033 4.817552 12.146431 10.404333 8.378618 7.269686 4.831875 1.032987 2.102914 10.876996 7.242107 2.756212 2.556898 4.011144 4.715374 3.725825 2.673283 4.846676 2.113851 3.813918 6.010515 4.767765 7.114194 8.414084 9.667145 10.105503 10.651066 3.973056 2.534841 5.012914 6.084994 6.222468 4.186176 2.337704 5.834663 4.297130 6.253556 5.723652 7.155058 0.000000 3.345384 9.629765 14.616532 5.169222 5.632587 18.100907 16.977362 5.391962 10.167420 11.443748 4.700801 17.001195 7.877819 7.884384 6.682400 5.433799 6.780738 9.146422 7.049215 9.236086 9.380701 4.366209 8.424091 3.009080 2.220865 1.088056 3.312182 2.256625 13.672507 12.322776 14.398384 15.824163 15.743509 7.087201 10.059949 6.368008 10.435491 4.888321 8.888728 2.874783 9.946862 0.000000 3.345096 10.909522 16.151245 2.813302 4.224841 19.488015 18.555706 7.561709 11.785863 12.938457 2.965682 18.471663 9.927060 9.605166 8.930286 7.192580 8.309609 11.296923 9.534448 10.757857 11.738648 5.817021 10.926838 4.746121 3.350783 2.270065 2.209050 1.086569 15.135642 13.888522 15.703957 17.256842 17.044367 8.272622 12.096599 8.973027 12.820681 5.831873 11.492678 5.145788 11.715521 2.757009 0.000000 10.865488 4.777511 2.562196 14.160406 12.322327 6.142481 4.902647 7.162274 2.601421 2.151730 12.893052 4.946575 5.048103 4.873616 6.284309 7.040234 5.988928 4.564563 6.911521 4.015981 5.410090 8.268131 6.537201 9.386666 10.639575 11.895051 12.220791 12.827751 2.173671 1.105532 3.534529 3.922860 4.396208 6.255125 3.901397 7.904785 5.474362 8.408155 7.312980 9.446991 2.368450 12.191835 13.885335 0.000000 11.949150 4.671649 3.346138 14.880646 12.721155 5.181164 5.638682 9.327110 4.345300 3.010657 13.599066 4.710485 7.277631 6.482163 8.696497 8.730848 7.327486 7.020845 9.662198 4.992988 8.184771 9.716690 9.441740 11.055829 12.127022 13.517541 13.269490 14.185977 2.213729 3.042780 1.087278 3.320033 2.265626 7.059755 6.078729 10.698150 8.262122 9.456827 10.349265 11.427575 5.099580 14.057889 15.261184 4.095683 0.000000 14.537690 7.412301 3.344822 17.401878 15.228160 2.817559 4.227851 11.820598 6.705048 5.337443 16.135461 2.969509 9.678650 9.035099 11.093815 11.310218 9.942350 9.226843 11.922551 7.599230 10.215455 12.320848 11.531421 13.639366 14.716467 16.095182 15.841849 16.762799 3.339309 4.752783 2.267808 2.209638 1.086714 9.711106 8.244177 12.973651 10.093820 12.075385 12.329502 13.974432 7.233094 16.618053 17.831127 5.476846 2.768670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2103738 0.0333225 0.0297109</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= 312 312 312 312 312 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 25200 NPrTT= 133087 LenC2= 16037 LenP2D= 48696.</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= 356 RedAO= T EigKep= 5.71D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 305 305 305 305 306 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.35407762649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1604.52112297947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.832954647018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.32236808735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.198754892120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.61520262136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.292834534006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.98530096057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370098339213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02443396855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039133007975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06370982932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039275860770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08507131459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021361485275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08927385644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004202541854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08955601391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282157464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08961764348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061629573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08963108585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013442370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08992611994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295034086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08990101544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025104493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08993334739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032331943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08993441335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001065963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08993959534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005181994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08994004840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08994008139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08994008400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08994008417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08994008414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.08994008417</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">-1606.08994008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.600895829589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.385781574691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.361845153586e+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=      403122 IEndB=      403122 NGot=   939524096 MDV=   939264707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264707 LenY=   939137530</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.38802348e+00 2.99229260e+00 5.37613545e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010500640 -0.005252471 0.000889311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016495524 0.003041039 -0.073491446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009182703 -0.003055931 -0.006753634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.090280943 -0.047134740 0.007818443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.090142881 -0.039470523 -0.026022341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.084248137 -0.028101720 -0.049116326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019947721 -0.003051126 0.099621850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640465 0.017530794 0.006797623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007112436 0.004038517 -0.008049521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160624 0.000277405 -0.003828660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003837976 0.077837040 0.017162316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055540995 0.027451669 -0.048519839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005944384 0.002025545 -0.001118703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014161683 0.004149943 -0.004877483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016818282 0.000182686 0.005488099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002205078 -0.015932131 -0.004701963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015476089 -0.006246069 0.003080442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004739785 -0.016449594 -0.007653601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014611376 -0.013898964 -0.000198187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009613418 -0.006794004 0.078718280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001196630 0.017279570 0.006055908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030657816 -0.002006442 -0.007394957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012287725 0.015081747 0.001529480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033692955 0.008318441 0.010016373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023060126 0.011593327 -0.001933586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007234407 -0.003761988 0.000863809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010518594 -0.001920029 -0.002616679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004188435 -0.001151320 0.000589451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018733511 0.005347839 0.017548473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012562794 -0.004490154 -0.005197854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005639308 -0.001145519 -0.008638450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004491164 0.000375764 0.012161321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859401 0.000031962 -0.002868932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759124 -0.001912659 -0.000969191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003003846 -0.000159911 -0.001210936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367705 -0.000981361 0.000064378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002635655 0.001142005 -0.000538518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003081328 0.000143366 -0.000257080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088672 0.002328250 0.001206133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005359131 -0.002616796 -0.001987592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002150535 0.000438805 0.001159490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033696 0.008082710 0.002087222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004698561 -0.003165377 0.000248386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004096060 0.001676818 0.001171733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003983452 0.002006698 -0.004128861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004810028 -0.001683111 -0.002204176</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.099621850</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023168151</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">-1606.13136248353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140297796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040494433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140225446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000723503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140321133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000956874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140321599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140342999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140343895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140343926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140343926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13140343927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1606.13140344</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">1.599152897863e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.312188686341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.326050521521e+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=      403122 IEndB=      403122 NGot=   939524096 MDV=   939264707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264707 LenY=   939137530</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="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="356">-18.883413 -18.873497 -18.806960 -18.805131 -18.802749 -18.800700 -18.779217 -14.224695 -14.220021 -14.108167 -14.089921 -14.029864 -10.047020 -10.038182 -10.033744 -10.019930 -10.012394 -9.993336 -9.982153 -9.978435 -9.970173 -9.966147 -9.965854 -9.962213 -9.957258 -9.954607 -9.950794 -9.949692 -9.946741 -9.945933 -9.944765 -9.943595 -9.938730 -1.119624 -1.114607 -1.074822 -1.065289 -1.009031 -0.964607 -0.960074 -0.955352 -0.902354 -0.832204 -0.809831 -0.791729 -0.788619 -0.784043 -0.781649 -0.768641 -0.750844 -0.716461 -0.708231 -0.699398 -0.666913 -0.641300 -0.619708 -0.608368 -0.602105 -0.589010 -0.584931 -0.576017 -0.563960 -0.541287 -0.536092 -0.524082 -0.517594 -0.503263 -0.502128 -0.500557 -0.489438 -0.484808 -0.484220 -0.471481 -0.461583 -0.449315 -0.446250 -0.445093 -0.442847 -0.434197 -0.428983 -0.427593 -0.423362 -0.417415 -0.414840 -0.412789 -0.409738 -0.408672 -0.404794 -0.392147 -0.388012 -0.375085 -0.372953 -0.363187 -0.359741 -0.351872 -0.348555 -0.342792 -0.312163 -0.307880 -0.302131 -0.296992 -0.290568 -0.280215 -0.272315 -0.271195 -0.266904 -0.264137 -0.260094 -0.252636 -0.245483 -0.243753 -0.241234 -0.236363 -0.233123 -0.223135 -0.156831 -0.152705 -0.130342 -0.112303 -0.099616 -0.072318 -0.066953 -0.036961 -0.030632 -0.016090 0.004372 0.006491 0.013278 0.025280 0.030703 0.031666 0.059767 0.064486 0.067118 0.073334 0.078088 0.088788 0.090396 0.097862 0.100515 0.101696 0.102552 0.103621 0.110432 0.112047 0.115012 0.118471 0.125706 0.139236 0.141345 0.145329 0.152582 0.160214 0.168307 0.177659 0.179597 0.181860 0.190701 0.195379 0.200214 0.203425 0.211653 0.218173 0.220526 0.223328 0.227928 0.232554 0.235424 0.245181 0.247439 0.250169 0.253762 0.260124 0.263742 0.265626 0.266584 0.271407 0.273256 0.286104 0.288862 0.289398 0.294270 0.295937 0.304045 0.307411 0.311157 0.314387 0.316483 0.319041 0.325499 0.326319 0.328843 0.329317 0.331859 0.343683 0.347489 0.348895 0.352673 0.359927 0.361633 0.365397 0.370274 0.374041 0.374872 0.378179 0.384606 0.385718 0.388790 0.393695 0.393916 0.401657 0.404623 0.408646 0.419323 0.426230 0.427336 0.439434 0.444628 0.453714 0.458576 0.464582 0.470173 0.473190 0.482937 0.508383 0.509665 0.518088 0.524377 0.527444 0.530205 0.542243 0.545515 0.546464 0.549970 0.553482 0.554402 0.557557 0.561499 0.564277 0.584066 0.592459 0.597278 0.604503 0.608356 0.620840 0.630614 0.633976 0.637007 0.643760 0.645248 0.657240 0.662500 0.669454 0.673235 0.696247 0.710867 0.717515 0.721989 0.729543 0.730289 0.743120 0.751745 0.754086 0.759521 0.761042 0.771666 0.778160 0.788529 0.798249 0.804741 0.816582 0.833860 0.836551 0.860048 0.866198 0.872312 0.889564 0.891251 0.897141 0.903862 0.912353 0.916844 0.932185 0.938381 0.942446 0.954746 0.962136 0.973209 0.983887 1.013646 1.023446 1.038773 1.057412 1.072109 1.082668 1.101715 1.125773 1.131743 1.135603 1.144628 1.152112 1.157699 1.192876 1.203375 1.265549 1.285307 1.298998 1.317140 1.321831 1.336716 1.342482 1.355535 1.394383 1.442557 1.460908 1.480194 1.555715 1.557965 1.669464 1.697656 1.707892 1.727294 1.727974 22.232825 22.254318 22.354218 22.379728 22.389982 22.444870 22.478819 22.504749 22.509143 22.530718 22.539627 22.582494 22.590879 22.610024 22.648739 22.669090 22.674792 22.690156 22.733296 22.734605 22.751066 31.324161 31.330858 31.369564 31.476051 31.533990 41.442976 41.446237 41.466306 41.474424 41.519596 41.540141 41.543831</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">29.115321 29.115294 29.116974 29.117222 29.117000 29.117259 29.116930 22.046904 22.046880 22.044898 22.046899 22.045165 15.955597 15.954970 15.954789 15.955705 15.955218 15.953691 15.954295 15.953449 15.952649 15.954911 15.953069 15.954779 15.954727 15.954355 15.952432 15.953387 15.953885 15.955654 15.953797 15.955564 15.953909 2.451269 2.452383 2.521812 2.514885 2.227858 2.447795 2.804186 2.804667 1.801211 1.959916 1.592035 1.949643 1.913018 1.809129 1.737920 1.912362 1.764206 1.761657 1.675339 1.944824 1.839996 1.914990 1.750746 1.651245 1.608803 1.698234 1.800876 1.634136 1.820711 1.570223 1.531220 1.626529 1.676153 1.913083 1.477124 2.280432 1.604438 1.770143 1.610036 1.721781 1.516044 2.420172 2.285886 1.486636 1.475739 1.604371 1.457501 1.676768 1.624296 1.391015 1.645279 1.660247 1.476389 1.301171 1.281650 1.621181 2.120537 2.300018 1.659077 1.698729 1.851318 1.070197 1.418644 1.529092 1.264713 1.346000 1.628486 1.547128 1.658196 1.867530 1.287643 2.463016 2.427389 2.421019 2.418959 1.687370 2.567799 1.910430 2.563336 2.049925 1.773536 1.487422 2.229604 2.233843 1.934872 1.961672 1.672229 1.788748 1.658254 2.095483 2.100972 1.968302 1.737753 1.755858 1.742573 2.322375 2.743540 1.728549 2.187633 2.484435 3.111505 1.388599 1.689213 1.827082 1.702279 1.906890 1.775963 1.619365 1.566048 1.344926 1.539563 1.933270 1.505982 1.308943 2.187686 1.836352 2.005640 2.216045 1.793614 1.622084 1.574119 1.593108 1.579465 1.346165 2.010680 2.102038 2.013457 1.902281 1.636872 1.343039 2.318452 1.489460 1.331209 1.694566 1.577850 1.348733 1.473610 1.249842 1.771824 2.077234 1.681773 1.630391 2.346733 1.736212 1.889310 1.752143 1.468028 1.586257 1.795840 1.749642 1.713498 1.460586 1.509197 1.813974 1.696380 1.689684 1.761945 1.608144 2.060867 1.981646 1.659333 1.703803 1.873513 1.788518 1.695772 1.643518 1.725049 1.965517 1.825225 2.223019 1.983411 2.054967 1.987251 1.990791 2.110784 1.872787 1.852912 2.043864 2.279315 1.727179 2.186707 2.227020 1.990103 2.359923 2.181229 2.080306 2.551677 2.245036 2.770509 2.221325 2.200448 2.188794 2.155062 2.753372 2.424837 2.241297 2.273184 2.117618 2.109673 2.307364 2.258702 2.186515 2.534672 2.559975 2.491500 2.127695 2.343459 2.502219 3.055760 2.541604 3.197910 2.192120 2.360382 2.385778 2.557518 2.520602 2.557955 2.431212 2.319338 2.495677 2.396450 2.352469 2.426150 2.462668 2.422853 2.286162 2.322060 2.381965 2.479699 2.456818 2.398921 2.528890 2.364164 2.391192 2.619557 2.418789 2.538019 2.623295 2.682505 2.668487 2.683192 2.472861 2.617726 2.640620 2.625290 2.712021 2.780516 2.784792 2.831765 2.857404 2.781799 2.853103 2.688113 2.807220 2.869843 2.880309 2.772866 2.703966 2.847295 2.962388 2.812747 2.843735 2.901837 2.882559 2.810362 2.934583 2.608348 2.806364 2.942731 3.044202 2.784982 3.453866 2.831645 2.896317 3.628559 3.291829 3.310653 3.101353 3.115020 2.838808 3.138400 4.045494 3.728608 4.931496 4.912255 5.147488 5.424661 5.428120 5.345975 5.349733 57.410434 57.408540 57.405154 57.406177 57.406898 57.410235 57.412032 57.402554 57.404342 57.402533 57.398891 57.401808 57.396576 57.394970 57.399369 57.401277 57.387154 57.389663 57.393503 57.388509 57.384632 80.066917 80.066914 80.096867 80.045460 80.068527 105.851747 105.851911 105.843146 105.843694 105.844033 105.839129 105.839281</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.599152897863D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12986.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 15:39:30 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="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.233193 -0.120759 -0.229612 -0.185689 -0.169762 -0.186036 -0.168806 -0.041796 -0.394045 0.113199 0.066048 0.066887 0.230306 0.222279 -0.103143 0.183101 -0.466748 -0.351997 -0.321994 0.086138 -0.253885 -0.290994 -0.217991 -0.333162 0.410054 -0.379598 0.224633 -0.313107 0.381398 -0.385709 -0.318625 0.235821 -0.305285 0.260854 0.254493 0.269114 0.239521 0.269474 0.242164 0.284968 0.310412 0.279422 0.293103 0.253638 0.299956 0.294953</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="110">-18.80070 -18.77922 -14.22470 -14.22002 -14.10817 -14.08992 -14.02986 -10.04702 -10.03818 -10.03374 -10.01993 -10.01239 -9.99334 -9.98215 -9.97843 -9.97017 -9.96615 -9.96585 -9.96221 -9.95726 -9.95461 -9.95079 -9.94969 -9.94674 -9.94593 -9.94477 -9.94359 -9.93873 -1.11962 -1.11461 -1.07482 -1.06529 -1.00903 -0.96461 -0.96007 -0.95535 -0.90235 -0.83220 -0.80983 -0.79173 -0.78862 -0.78404 -0.78165 -0.76864 -0.75084 -0.71646 -0.70823 -0.69940 -0.66691 -0.64130 -0.61971 -0.60837 -0.60210 -0.58901 -0.58493 -0.57602 -0.56396 -0.54129 -0.53609 -0.52408 -0.51759 -0.50326 -0.50213 -0.50056 -0.48944 -0.48481 -0.48422 -0.47148 -0.46158 -0.44931 -0.44625 -0.44509 -0.44285 -0.43420 -0.42898 -0.42759 -0.42336 -0.41741 -0.41484 -0.41279 -0.40974 -0.40867 -0.40479 -0.39215 -0.38801 -0.37508 -0.37295 -0.36319 -0.35974 -0.35187 -0.34856 -0.34279 -0.31216 -0.30788 -0.30213 -0.29699 -0.29057 -0.28021 -0.27232 -0.27119 -0.26690 -0.26414 -0.26009 -0.25264 -0.24548 -0.24375 -0.24123 -0.23636 -0.23312 -0.22313</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.15683 -0.15270 -0.13034 -0.11230 -0.09962 -0.07232 -0.06695 -0.03696 -0.03063 -0.01609 0.00437 0.00649 0.01328 0.02528 0.03070 0.03167 0.05977 0.06449 0.06712 0.07333 0.07809 0.08879 0.09040 0.09786 0.10052 0.10170 0.10255 0.10362 0.11043 0.11205 0.11501 0.11847 0.12571 0.13924 0.14135 0.14533 0.15258 0.16021 0.16831 0.17766 0.17960 0.18186 0.19070 0.19538 0.20021 0.20343 0.21165 0.21817 0.22053 0.22333 0.22793 0.23255 0.23542 0.24518 0.24744 0.25017 0.25376 0.26012 0.26374 0.26563 0.26658 0.27141 0.27326 0.28610 0.28886 0.28940 0.29427 0.29594 0.30404 0.30741 0.31116 0.31439 0.31648 0.31904 0.32550 0.32632 0.32884 0.32932 0.33186 0.34368 0.34749 0.34890 0.35267 0.35993 0.36163 0.36540 0.37027 0.37404 0.37487 0.37818 0.38461 0.38572 0.38879 0.39369 0.39392 0.40166 0.40462 0.40865 0.41932 0.42623 0.42734 0.43943 0.44463 0.45371 0.45858 0.46458 0.47017 0.47319 0.48294 0.50838 0.50966 0.51809 0.52438 0.52744 0.53021 0.54224 0.54552 0.54646 0.54997 0.55348 0.55440 0.55756 0.56150 0.56428 0.58407 0.59246 0.59728 0.60450 0.60836 0.62084 0.63061 0.63398 0.63701 0.64376 0.64525 0.65724 0.66250 0.66945 0.67323 0.69625 0.71087 0.71752 0.72199 0.72954 0.73029 0.74312 0.75174 0.75409 0.75952 0.76104 0.77167 0.77816 0.78853 0.79825 0.80474 0.81658 0.83386 0.83655 0.86005 0.86620 0.87231 0.88956 0.89125 0.89714 0.90386 0.91235 0.91684 0.93218 0.93838 0.94245 0.95475 0.96214 0.97321 0.98389 1.01365 1.02345 1.03877 1.05741 1.07211 1.08267 1.10171 1.12577 1.13174 1.13560 1.14463 1.15211 1.15770 1.19288 1.20337 1.26555 1.28531 1.29900 1.31714 1.32183 1.33672 1.34248 1.35553 1.39438 1.44256 1.46091 1.48019 1.55572 1.55797 1.66946 1.69766 1.70789 1.72729 1.72797 22.23282 22.25432 22.35422 22.37973 22.38998 22.44487 22.47882 22.50475 22.50914 22.53072 22.53963 22.58249 22.59088 22.61002 22.64874 22.66909 22.67479 22.69016 22.73330 22.73460 22.75107 31.32416 31.33086 31.36956 31.47605 31.53399 41.44298 41.44624 41.46631 41.47442 41.51960 41.54014 41.54383</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="356">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="356">1.13241 0.85922 0.96126 0.89252 1.12346 1.07759 1.21509 0.28863 0.26357 0.41312 1.13256 0.85911 0.98139 0.85925 1.30347 1.02551 1.03492 0.43427 0.31172 0.23930 1.13241 0.85921 0.96252 0.89111 1.00215 1.20996 1.20269 0.19520 0.40939 0.35663 1.13278 0.85881 0.99209 0.93578 0.88990 1.26742 1.12064 0.20430 0.41959 0.39374 1.13279 0.85878 0.99429 0.93436 1.07283 1.18276 1.02037 0.29536 0.36777 0.33853 1.13279 0.85881 0.99260 0.93547 1.04347 1.03019 1.20357 0.28796 0.34124 0.38570 1.13279 0.85878 0.99442 0.93425 1.35160 1.02649 0.89770 0.44606 0.33794 0.21670 1.15974 0.83026 0.88457 0.77702 1.08215 0.94113 0.89962 0.22164 0.01172 0.25165 1.15924 0.83103 0.83779 0.73049 0.94190 1.11590 1.02161 0.12077 0.39843 0.24149 1.15990 0.83013 0.90565 0.76447 0.84876 0.89480 1.11867 -0.06461 0.23098 0.21102 1.15960 0.83055 0.89003 0.63086 0.95731 0.98747 0.98533 0.04796 0.19225 0.26976 1.15960 0.83055 0.89066 0.62814 0.98227 0.97990 0.96801 0.14700 0.24155 0.12126 1.17433 0.81375 0.75002 0.47660 0.90828 0.89516 0.80451 -0.10715 -0.09322 0.13458 1.17434 0.81379 0.75165 0.46464 0.91225 0.89690 0.79668 -0.04593 -0.11156 0.15094 1.17438 0.81378 0.76431 0.41144 0.86646 0.89957 0.81215 0.17242 0.01633 0.16697 1.17439 0.81391 0.77065 0.37059 0.92576 0.85589 0.79389 -0.01157 -0.06512 0.15268 1.17436 0.81387 0.75254 0.59869 0.90376 0.92504 0.78704 0.06344 0.22537 0.20284 1.17435 0.81399 0.74967 0.56379 0.91208 0.89835 0.81167 0.17866 0.05938 0.22054 1.17440 0.81397 0.75679 0.55514 0.93722 0.88450 0.78462 0.11626 0.08407 0.21269 1.17450 0.81390 0.78600 0.28515 0.86639 0.79519 0.83165 0.11442 0.14088 0.06815 1.17442 0.81410 0.75590 0.54872 0.91326 0.90415 0.78261 0.10448 0.07905 0.17504 1.17439 0.81393 0.75710 0.56564 0.90433 0.91074 0.79038 0.03129 0.15379 0.20179 1.17442 0.81412 0.75705 0.54533 0.89566 0.91826 0.78857 -0.02187 0.15325 0.19920 1.17434 0.81397 0.75342 0.55289 0.90013 0.92178 0.80641 0.04456 0.15197 0.20333 1.17449 0.81386 0.78018 0.35298 0.96974 0.73869 0.81265 -0.07838 -0.09988 0.13566 1.17433 0.81416 0.75163 0.54439 0.88258 0.92082 0.82887 0.03676 0.17134 0.23555 1.17434 0.81410 0.77891 0.25123 0.77639 0.84809 0.91401 0.04265 -0.02388 0.15606 1.17437 0.81416 0.75895 0.51341 0.96172 0.86415 0.79464 0.16902 0.06940 0.18680 1.17448 0.81399 0.78333 0.32753 0.82927 0.87061 0.82500 -0.10966 0.13445 -0.03107 1.17430 0.81419 0.76284 0.51895 0.87568 0.84055 0.90916 0.03889 0.22280 0.21225 1.17435 0.81419 0.75620 0.52726 0.89852 0.81279 0.91674 0.07601 0.18050 0.14903 1.17434 0.81413 0.77945 0.24561 0.75417 0.89287 0.89216 -0.05085 0.16486 0.05674 1.17438 0.81418 0.76036 0.51049 0.91907 0.81481 0.88494 0.08798 0.20695 0.12453 0.50896 0.21798 0.51525 0.21783 0.51158 0.21931 0.51454 0.24588 0.51123 0.21399 0.51421 0.24335 0.50528 0.20456 0.48856 0.18985 0.50831 0.21869 0.50412 0.20063 0.50698 0.24492 0.50454 0.19773 0.50365 0.19908</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.226869 -0.181490 -0.221272 -0.215049 -0.197838 -0.211799 -0.196728 -0.059504 -0.398643 0.100228 0.048873 0.051047 0.243126 0.196288 -0.097818 0.218912 -0.446950 -0.382480 -0.319680 0.123767 -0.251738 -0.303371 -0.223976 -0.322802 0.400017 -0.360429 0.268094 -0.306628 0.382076 -0.369596 -0.305592 0.276520 -0.297677 0.273056 0.266925 0.269110 0.239578 0.274783 0.242437 0.290161 0.321592 0.272996 0.295250 0.248094 0.297733 0.297264</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">9.86747473e-01 3.16286174e+00 9.88611903e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5081 8.0392 2.5128</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7882</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-265.8681 -192.6010 -196.5417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">31.7291 39.9442 1.9085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-47.5312 25.7359 21.7952 31.7291 39.9442 1.9085</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">780.5950 156.2418 2.1102 -202.4982 377.7135 -100.9943 23.5216 -12.3925 56.8064 -60.0922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-46672.0748 -5322.9044 -1084.2114 2584.3009 3472.2552 1559.2235 -375.8252 199.8041 -446.7004 -8300.0359 -6322.7289 -1053.3445 -191.6428 317.6160 349.7920</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">-1606.1314034</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.456E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.709E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-35.3382502,19.1340341,16.2042161,23.5898466,29.6975297,1.4189285</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H13N5O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9867475 3.1628617 0.9886119</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="6.14175262"
                        y3="-1.6163163"
                        z3="-0.19007722">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007767 -0.000009876 -0.000013020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021350 0.000000946 0.000064232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003345 0.000020106 0.000007423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000087176 0.000027131 -0.000013053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000085770 0.000049108 0.000042717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000059782 0.000031175 0.000042226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006720 -0.000047050 -0.000080270</array>
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                  <bond atomRefs2="a24 a25" order="S"/>
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                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
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                  <bond atomRefs2="a27 a28" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
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                  <bond atomRefs2="a32 a33" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202608</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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>
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
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                        id="a19"
                        x3="1.45082"
                        y3="4.05531"
                        z3="1.2036"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.13099"
                        y3="0.32737"
                        z3="-1.14422"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.88301"
                        y3="4.48805"
                        z3="0.60173"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.72128"
                        y3="-0.01444"
                        z3="-0.0885"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.34149"
                        y3="4.90083"
                        z3="1.21633"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.91666"
                        y3="0.41718"
                        z3="0.43349"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.14215"
                        y3="-0.33012"
                        z3="0.40599"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.43747"
                        y3="-0.04673"
                        z3="0.87628"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.44905"
                        y3="-2.09428"
                        z3="-0.06928"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.26874"
                        y3="-1.16938"
                        z3="0.57367"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.75725"
                        y3="-0.59643"
                        z3="-0.26039"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.48866"
                        y3="-0.03008"
                        z3="0.12596"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.22695"
                        y3="-1.28788"
                        z3="-1.38861"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.9159"
                        y3="-1.06466"
                        z3="0.09741"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.60515"
                        y3="-1.58672"
                        z3="-1.15772"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.28806"
                        y3="-0.73112"
                        z3="-1.08528"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9252"
                        y3="2.95071"
                        z3="-0.49573"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.41059"
                        y3="4.35086"
                        z3="1.63738"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.73554"
                        y3="5.17525"
                        z3="0.58074"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.66303"
                        y3="-0.99635"
                        z3="-0.57348"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.4083"
                        y3="5.89128"
                        z3="1.6783"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.95152"
                        y3="1.40388"
                        z3="0.90969"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.17911"
                        y3="0.90112"
                        z3="0.59952"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.73711"
                        y3="0.87047"
                        z3="1.3791"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.32546"
                        y3="-1.30404"
                        z3="0.78775"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.44472"
                        y3="0.44907"
                        z3="1.12129"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.62645"
                        y3="-1.53689"
                        z3="-2.26014"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.29686"
                        y3="-2.11299"
                        z3="-1.81004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 13 N 5 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.2539999999997</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/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,18,19,22,24,26,31,28,33,17,30,16,25,29,13,14,15,27,32,20,10,8,9,11,12,2,4,5,6,7,1,3/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1/rA:46OO1OO1O1O1O1N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s13;s8s13;s8;s14s16;s13;s15;s2s9s14;s18;s16;s19s21;s22;s1s24;s25;s1s11;s26s27;s3;s10s29;s29;s3s12;s31s32;s17;s18;s19;s21;s22;s23;s24;s9;s26;s28;s30;s31;s33;/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-8543.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=000202608-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202608</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000233 0.000052 0.052762 0.016136</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">-3.545106e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2780.8538738943</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="6.141753"
                                 y3="-1.616316"
                                 z3="-0.190077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.115806"
                                 y3="-0.321756"
                                 z3="-2.217692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.802787"
                                 y3="-0.449564"
                                 z3="0.677646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.970095"
                                 y3="-3.801248"
                                 z3="-0.458187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.790752"
                                 y3="-4.070319"
                                 z3="-1.154479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-10.152296"
                                 y3="-1.651121"
                                 z3="0.259417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.173274"
                                 y3="-0.502456"
                                 z3="1.999524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.526433"
                                 y3="1.998458"
                                 z3="0.573002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.278241"
                                 y3="0.43846"
                                 z3="-0.318731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.47062"
                                 y3="-0.11523"
                                 z3="-0.712462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="7.741446"
                                 y3="-3.396259"
                                 z3="-0.593843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-9.144614"
                                 y3="-1.067042"
                                 z3="0.836706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.113794"
                                 y3="2.314705"
                                 z3="0.015524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.096558"
                                 y3="0.989934"
                                 z3="-0.562875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.375594"
                                 y3="2.759422"
                                 z3="0.59329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.491668"
                                 y3="0.782372"
                                 z3="-0.036452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.284571"
                                 y3="0.255953"
                                 z3="-0.612271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.994858"
                                 y3="3.224855"
                                 z3="0.012817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="1.450818"
                                 y3="4.055313"
                                 z3="1.203603">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.130993"
                                 y3="0.327368"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.88301"
                                 y3="4.488048"
                                 z3="0.60173">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.721282"
                                 y3="-0.014444"
                                 z3="-0.088504">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.341494"
                                 y3="4.900825"
                                 z3="1.216329">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.916661"
                                 y3="0.417184"
                                 z3="0.433487">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.142151"
                                 y3="-0.330119"
                                 z3="0.405992">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.437471"
                                 y3="-0.046729"
                                 z3="0.876284">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.449049"
                                 y3="-2.094282"
                                 z3="-0.069278">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.268738"
                                 y3="-1.16938"
                                 z3="0.573667">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.757254"
                                 y3="-0.596427"
                                 z3="-0.260388">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.488664"
                                 y3="-0.030083"
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                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.226947"
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
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                                 y3="-1.064658"
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.605151"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                                 id="a40"
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                                 y3="1.40388"
                                 z3="0.909692">
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                                 id="a42"
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                                 y3="0.870472"
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                                 id="a43"
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                                 y3="-1.304044"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.444717"
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                                 z3="1.12129">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.626455"
                                 y3="-1.536891"
                                 z3="-2.260142">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
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                                 y3="-2.112993"
                                 z3="-1.810042">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 5 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2539999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,18,19,22,24,26,31,28,33,17,30,16,25,29,13,14,15,27,32,20,10,8,9,11,12,2,4,5,6,7,1,3/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1/rA:46OO1OO1O1O1O1N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s13;s8s13;s8;s14s16;s13;s15;s2s9s14;s18;s16;s19s21;s22;s1s24;s25;s1s11;s26s27;s3;s10s29;s29;s3s12;s31s32;s17;s18;s19;s21;s22;s23;s24;s9;s26;s28;s30;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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13.054775 11.523434 4.567522 6.398349 7.539224 12.049735 11.848401 3.955180 5.398448 3.452745 5.777695 6.145851 3.442746 2.164016 6.425974 2.189871 6.998218 1.094935 7.200045 8.555797 9.236476 10.788672 10.623544 9.157667 7.839166 10.245616 10.962508 11.321609 7.229630 4.338041 2.526612 2.512642 7.943760 0.000000 3.427497 7.040650 11.901797 6.716652 6.132735 15.423393 14.294459 2.519507 7.396652 8.710423 5.752013 14.311244 5.003269 5.090229 3.837295 2.707825 4.132868 6.283288 4.401292 6.509559 6.606712 2.126386 5.794391 1.096155 2.162886 2.878428 4.408309 4.211714 10.956646 9.580580 11.725433 13.127223 13.072406 4.686047 7.187291 3.958599 7.684280 3.101791 6.431825 0.000000 8.729131 3.250034 4.817552 12.146431 10.404333 8.378618 7.269686 4.831875 1.032987 2.102914 10.876995 7.242108 2.756212 2.556897 4.011144 4.715373 3.725825 2.673283 4.846676 2.113851 3.813917 6.010514 4.767765 7.114194 8.414084 9.667144 10.105503 10.651065 3.973056 2.534842 5.012914 6.084994 6.222469 4.186175 2.337704 5.834662 4.297130 6.253556 5.723651 7.155058 0.000000 3.345383 9.629766 14.616533 5.169222 5.632587 18.100907 16.977362 5.391963 10.167421 11.443748 4.700800 17.001195 7.877819 7.884385 6.682400 5.433799 6.780738 9.146423 7.049215 9.236086 9.380702 4.366210 8.424091 3.009081 2.220865 1.088055 3.312182 2.256625 13.672508 12.322777 14.398384 15.824164 15.743510 7.087202 10.059949 6.368009 10.435492 4.888321 8.888728 2.874783 9.946862 0.000000 3.345096 10.909521 16.151245 2.813302 4.224841 19.488014 18.555706 7.561709 11.785863 12.938456 2.965682 18.471662 9.927060 9.605166 8.930285 7.192579 8.309608 11.296923 9.534447 10.757856 11.738648 5.817021 10.926838 4.746121 3.350782 2.270065 2.209049 1.086569 15.135642 13.888522 15.703956 17.256841 17.044366 8.272622 12.096599 8.973027 12.820681 5.831872 11.492678 5.145787 11.715520 2.757009 0.000000 10.865488 4.777512 2.562197 14.160406 12.322327 6.142481 4.902646 7.162274 2.601421 2.151730 12.893052 4.946575 5.048103 4.873615 6.284309 7.040234 5.988929 4.564563 6.911521 4.015982 5.410089 8.268131 6.537201 9.386665 10.639575 11.895051 12.220792 12.827751 2.173671 1.105532 3.534529 3.922860 4.396208 6.255124 3.901397 7.904785 5.474362 8.408155 7.312980 9.446992 2.368451 12.191836 13.885334 0.000000 11.949150 4.671650 3.346137 14.880646 12.721155 5.181164 5.638682 9.327110 4.345299 3.010657 13.599065 4.710485 7.277631 6.482163 8.696498 8.730848 7.327486 7.020845 9.662198 4.992988 8.184771 9.716689 9.441740 11.055828 12.127022 13.517541 13.269490 14.185976 2.213729 3.042780 1.087278 3.320033 2.265627 7.059755 6.078729 10.698150 8.262122 9.456827 10.349265 11.427575 5.099580 14.057889 15.261183 4.095683 0.000000 14.537690 7.412301 3.344822 17.401878 15.228159 2.817559 4.227852 11.820598 6.705047 5.337443 16.135460 2.969508 9.678649 9.035098 11.093815 11.310218 9.942350 9.226843 11.922551 7.599229 10.215455 12.320847 11.531421 13.639365 14.716467 16.095182 15.841849 16.762798 3.339309 4.752783 2.267808 2.209637 1.086714 9.711105 8.244176 12.973650 10.093820 12.075385 12.329502 13.974432 7.233094 16.618053 17.831127 5.476846 2.768669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H13N5O7</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="-6.263786"
                                 y3="-1.253863"
                                 z3="-0.155359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.028336"
                                 y3="-0.810614"
                                 z3="2.100248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.736131"
                                 y3="-0.689032"
                                 z3="-0.754111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-9.214141"
                                 y3="-3.281044"
                                 z3="-0.332193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.062669"
                                 y3="-3.808875"
                                 z3="0.299724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="10.006801"
                                 y3="-2.14156"
                                 z3="-0.578777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="9.116807"
                                 y3="-0.615106"
                                 z3="-2.056524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.440677"
                                 y3="2.22504"
                                 z3="-0.177476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.256351"
                                 y3="0.243464"
                                 z3="0.392579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.410381"
                                 y3="-0.445527"
                                 z3="0.669832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-7.966463"
                                 y3="-2.982921"
                                 z3="-0.116744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="9.041254"
                                 y3="-1.397027"
                                 z3="-1.029579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.021474"
                                 y3="2.283938"
                                 z3="0.435393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.086517"
                                 y3="0.871875"
                                 z3="0.738223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.248569"
                                 y3="2.906933"
                                 z3="-0.044022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.482491"
                                 y3="0.912115"
                                 z3="0.17747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.314591"
                                 y3="0.212742"
                                 z3="0.638615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.136636"
                                 y3="3.109652"
                                 z3="0.621048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.242632"
                                 y3="4.300446"
                                 z3="-0.383967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.094049"
                                 y3="0.037024"
                                 z3="1.177682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.103889"
                                 y3="4.469039"
                                 z3="0.295504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.755676"
                                 y3="0.193389"
                                 z3="0.067882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.087298"
                                 y3="5.065953"
                                 z3="-0.226315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.917924"
                                 y3="0.788644"
                                 z3="-0.359387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.18388"
                                 y3="0.123003"
                                 z3="-0.483167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.454936"
                                 y3="0.568737"
                                 z3="-0.889461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.59429"
                                 y3="-1.621783"
                                 z3="-0.370906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.352078"
                                 y3="-0.54164"
                                 z3="-0.817854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.671895"
                                 y3="-0.958734"
                                 z3="0.134303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.442399"
                                 y3="-0.254421"
                                 z3="-0.133304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.08715"
                                 y3="-1.886729"
                                 z3="1.102797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.805147"
                                 y3="-1.470596"
                                 z3="-0.306444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.449176"
                                 y3="-2.212946"
                                 z3="0.819014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.379908"
                                 y3="-0.846788"
                                 z3="0.905437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.043355"
                                 y3="2.686475"
                                 z3="1.066133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.178495"
                                 y3="4.731391"
                                 z3="-0.751558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.993489"
                                 y3="5.087825"
                                 z3="0.454271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.759217"
                                 y3="-0.867043"
                                 z3="0.347545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.092111"
                                 y3="6.130666"
                                 z3="-0.481747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.890872"
                                 y3="1.850661"
                                 z3="-0.629469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.195405"
                                 y3="0.884426"
                                 z3="-0.415205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.695795"
                                 y3="1.583382"
                                 z3="-1.199861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.411851"
                                 y3="-0.569654"
                                 z3="-1.056032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.438474"
                                 y3="0.414812"
                                 z3="-1.013255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.462308"
                                 y3="-2.268902"
                                 z3="1.906344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.101565"
                                 y3="-2.897559"
                                 z3="1.354403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 5 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2539999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,18,19,22,24,26,31,28,33,17,30,16,25,29,13,14,15,27,32,20,10,8,9,11,12,2,4,5,6,7,1,3/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1/rA:46OO1OO1O1O1O1N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s13;s8s13;s8;s14s16;s13;s15;s2s9s14;s18;s16;s19s21;s22;s1s24;s25;s1s11;s26s27;s3;s10s29;s29;s3s12;s31s32;s17;s18;s19;s21;s22;s23;s24;s9;s26;s28;s30;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2103738 0.0333225 0.0297109</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= 25200 NPrTT= 133087 LenC2= 16037 LenP2D= 48696.</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= 356 RedAO= T EigKep= 5.71D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 306 306 306 307 307 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.36313145248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1604.32160664555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.041524806935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1593.78576750335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.535839142198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.39822316428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.612455660932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.78970190387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391478739590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.90350482940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113802925529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.00055563231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097050802908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.12078671972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120231087412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.12052118047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000265539255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.12809349793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007572317465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13120570410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003112206173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13132648152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120777418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13135927125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032789731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13137325931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013988054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138119402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007934716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13137012884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011065180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13136526432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004864525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13136559906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13136611842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138222281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016104394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138245294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138245625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138245665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138245668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138245675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.13138245676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1606.13138246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.599152953612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.312188809139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.326050599176e+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=      403702 IEndB=      403702 NGot=   939524096 MDV=   939264127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264127 LenY=   939136950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523276 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= 510000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 4.00D+03 3.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 2.41D+03 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 4.86D+00 2.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 6.88D-03 7.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 2.27D-06 1.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 2.54D-10 1.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 3.88D-14 2.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 731 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 456.54 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">814.806 63.739 383.460 0.448 -39.301 171.346</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1595.354 169.599 881.350 -17.817 -161.372 393.047</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">PT7079.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 16:09:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.88341 -18.87349 -18.80696 -18.80513 -18.80275 -18.80070 -18.77922 -14.22470 -14.22002 -14.10818 -14.08991 -14.02987 -10.04703 -10.03819 -10.03375 -10.01993 -10.01240 -9.99333 -9.98215 -9.97843 -9.97018 -9.96615 -9.96586 -9.96221 -9.95726 -9.95461 -9.95080 -9.94969 -9.94673 -9.94592 -9.94476 -9.94359 -9.93872 -1.11962 -1.11461 -1.07482 -1.06528 -1.00903 -0.96461 -0.96007 -0.95535 -0.90235 -0.83221 -0.80983 -0.79173 -0.78862 -0.78404 -0.78165 -0.76864 -0.75084 -0.71646 -0.70823 -0.69940 -0.66691 -0.64130 -0.61971 -0.60837 -0.60210 -0.58901 -0.58493 -0.57602 -0.56396 -0.54129 -0.53609 -0.52408 -0.51759 -0.50326 -0.50213 -0.50056 -0.48944 -0.48481 -0.48422 -0.47148 -0.46158 -0.44932 -0.44625 -0.44509 -0.44285 -0.43419 -0.42898 -0.42759 -0.42336 -0.41741 -0.41484 -0.41279 -0.40974 -0.40867 -0.40479 -0.39215 -0.38801 -0.37508 -0.37295 -0.36318 -0.35974 -0.35187 -0.34855 -0.34279 -0.31216 -0.30788 -0.30213 -0.29699 -0.29057 -0.28022 -0.27232 -0.27119 -0.26690 -0.26414 -0.26009 -0.25264 -0.24548 -0.24376 -0.24123 -0.23637 -0.23313 -0.22314</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.15683 -0.15270 -0.13034 -0.11231 -0.09962 -0.07231 -0.06695 -0.03696 -0.03063 -0.01609 0.00437 0.00649 0.01329 0.02528 0.03071 0.03166 0.05977 0.06449 0.06712 0.07335 0.07810 0.08879 0.09040 0.09786 0.10051 0.10170 0.10256 0.10363 0.11042 0.11204 0.11502 0.11847 0.12571 0.13923 0.14134 0.14533 0.15258 0.16024 0.16834 0.17767 0.17960 0.18187 0.19072 0.19539 0.20021 0.20343 0.21168 0.21820 0.22053 0.22331 0.22794 0.23256 0.23543 0.24523 0.24748 0.25015 0.25374 0.26013 0.26376 0.26563 0.26655 0.27143 0.27326 0.28611 0.28890 0.28937 0.29427 0.29594 0.30404 0.30745 0.31117 0.31439 0.31648 0.31905 0.32552 0.32634 0.32885 0.32931 0.33187 0.34367 0.34749 0.34891 0.35268 0.35991 0.36162 0.36539 0.37026 0.37405 0.37487 0.37819 0.38460 0.38571 0.38880 0.39370 0.39392 0.40166 0.40463 0.40863 0.41933 0.42624 0.42734 0.43943 0.44462 0.45371 0.45858 0.46458 0.47018 0.47319 0.48293 0.50836 0.50966 0.51808 0.52436 0.52745 0.53020 0.54224 0.54551 0.54647 0.54996 0.55349 0.55440 0.55755 0.56149 0.56429 0.58404 0.59246 0.59728 0.60451 0.60835 0.62084 0.63063 0.63396 0.63700 0.64376 0.64526 0.65723 0.66249 0.66942 0.67323 0.69628 0.71086 0.71751 0.72198 0.72953 0.73028 0.74310 0.75173 0.75409 0.75951 0.76102 0.77166 0.77815 0.78852 0.79823 0.80472 0.81658 0.83389 0.83652 0.86005 0.86620 0.87232 0.88954 0.89124 0.89714 0.90386 0.91235 0.91685 0.93218 0.93840 0.94245 0.95475 0.96214 0.97322 0.98392 1.01361 1.02344 1.03880 1.05741 1.07211 1.08263 1.10175 1.12576 1.13173 1.13565 1.14463 1.15215 1.15773 1.19288 1.20338 1.26550 1.28532 1.29899 1.31711 1.32184 1.33672 1.34248 1.35553 1.39437 1.44255 1.46092 1.48020 1.55572 1.55799 1.66943 1.69768 1.70791 1.72731 1.72799 22.23282 22.25432 22.35422 22.37973 22.38998 22.44487 22.47882 22.50475 22.50914 22.53072 22.53963 22.58249 22.59088 22.61002 22.64874 22.66909 22.67479 22.69016 22.73330 22.73460 22.75106 31.32416 31.33086 31.36956 31.47605 31.53398 41.44298 41.44624 41.46631 41.47443 41.51959 41.54014 41.54383</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.226857 -0.181482 -0.221288 -0.215012 -0.197814 -0.211797 -0.196726 -0.059768 -0.398668 0.100218 0.048873 0.051032 0.243022 0.196139 -0.097466 0.218968 -0.446965 -0.382322 -0.319873 0.123739 -0.251710 -0.303327 -0.223987 -0.322934 0.400014 -0.360393 0.268010 -0.306589 0.382160 -0.369516 -0.305676 0.276568 -0.297725 0.273121 0.266922 0.269157 0.239567 0.274804 0.242424 0.290220 0.321604 0.272996 0.295224 0.248067 0.297763 0.297285</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.226857 -0.181482 -0.221288 -0.215012 -0.197814 -0.211797 -0.196726 -0.059768 -0.077064 0.100218 0.048873 0.051032 0.243022 0.196139 -0.097466 0.218968 -0.173844 -0.115400 -0.050716 0.123739 -0.012142 -0.028523 0.018437 -0.032714 0.400014 -0.087397 0.268010 -0.011365 0.382160 -0.121449 -0.007913 0.276568 -0.000439</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">-7.93740075e-01 3.34787229e+00 -3.39981263e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.14806258e+02 6.37389700e+01 3.83460237e+02 4.47821068e-01 -3.93011996e+01 1.71346230e+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">-2.3129 -0.9767 -0.0013 -0.0009 -0.0007 3.9456 10.4010 18.4595 21.8470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">10.3891 18.4522 21.8430 28.8561 34.5850 38.7839 52.7526 68.6810 73.7806 74.6564 101.3538 108.0883 114.7505 137.3737 150.2077 159.8875 172.8697 177.6872 203.5256 216.1488 225.6114 252.0757 258.2395 269.3331 308.9056 338.0775 354.5182 360.5023 367.8917 397.5670 405.2101 419.9700 442.3729 470.6301 491.0847 510.0997 527.3335 528.3684 539.6806 556.1129 562.8812 563.1776 619.5488 641.6816 648.4824 649.6036 662.7873 678.1259 681.3749 692.7103 712.3410 729.8545 733.8110 742.9169 756.6328 783.2318 789.1570 790.8704 798.1232 810.7029 828.7709 883.4146 886.1297 891.8739 905.4307 907.8880 913.4634 918.5897 922.7014 926.9728 933.7421 942.2421 973.9674 979.4754 990.3032 1001.4393 1002.7448 1019.5299 1025.6551 1028.3271 1066.0601 1124.0432 1130.8694 1134.2754 1152.1282 1171.4451 1171.6335 1177.0612 1189.5893 1219.3719 1221.0305 1236.2542 1254.7809 1260.8039 1287.3331 1288.6957 1296.9738 1321.6708 1335.8029 1345.0241 1345.4897 1350.8311 1371.9684 1373.8064 1383.5811 1410.0031 1450.7811 1471.2090 1486.1465 1499.2727 1512.5829 1529.4845 1544.7598 1549.0488 1577.0814 1587.0141 1614.4874 1627.5483 1639.6421 3024.7590 3134.3079 3135.9150 3145.3024 3146.9529 3157.6172 3161.1761 3176.1147 3230.7102 3241.7594 3259.6074 3260.6802 3369.0312</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">11.5618 7.9418 6.7155 7.1177 8.6067 8.1381 10.4741 9.1611 7.4097 6.9411 8.6270 6.2026 6.6715 8.6590 7.3732 8.1714 4.5538 5.7851 7.7005 5.3193 5.6606 5.8155 4.0568 6.2792 3.0236 8.5238 5.1092 5.5760 6.3686 7.3296 7.9713 6.2193 4.1945 7.9658 6.6024 5.9658 8.0140 3.9532 4.7566 7.9045 5.3647 5.8307 5.2823 4.5504 2.8230 3.8850 1.7063 8.5471 8.4262 3.7876 7.1922 9.0722 12.4956 7.2878 4.8874 1.6120 4.6981 4.3478 3.5842 1.3310 1.3011 5.9600 1.5337 1.7578 1.4182 8.8517 1.3758 8.0039 6.3304 1.5035 1.9458 3.8705 1.3871 4.6521 1.1055 2.1808 2.0745 1.2831 1.3765 1.8119 6.7166 2.1670 3.8259 4.7789 2.6313 1.7517 2.2410 1.5937 1.5105 2.6963 1.9994 1.8753 1.7294 5.3360 4.3751 2.3717 2.4112 3.2448 2.4317 9.3813 6.3495 3.0581 3.6505 3.9291 4.3692 3.1854 3.0462 2.7262 6.1254 4.7361 3.0043 6.3801 6.1293 6.1165 7.1476 5.9892 6.0443 7.4961 6.3296 1.0886 1.0861 1.0950 1.0873 1.0898 1.0926 1.0951 1.0999 1.0961 1.0954 1.1031 1.1045 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0007 0.0016 0.0019 0.0035 0.0061 0.0072 0.0172 0.0255 0.0238 0.0228 0.0522 0.0427 0.0518 0.0963 0.0980 0.1231 0.0802 0.1076 0.1879 0.1464 0.1698 0.2177 0.1594 0.2684 0.1700 0.5740 0.3783 0.4270 0.5078 0.6826 0.7711 0.6463 0.4836 1.0395 0.9381 0.9146 1.3130 0.6502 0.8162 1.4403 1.0015 1.0896 1.1946 1.1039 0.6995 0.9659 0.4416 2.3157 2.3049 1.0708 2.1503 2.8473 3.9644 2.3699 1.6485 0.5826 1.7239 1.6022 1.3452 0.5154 0.5266 2.7405 0.7095 0.8238 0.6850 4.2987 0.6764 3.9792 3.1754 0.7612 0.9995 2.0246 0.7753 2.6296 0.6388 1.2886 1.2290 0.7858 0.8531 1.1289 4.4974 1.6132 2.8827 3.6226 2.0579 1.4163 1.8125 1.3009 1.2594 2.3621 1.7563 1.6886 1.6043 4.9976 4.2719 2.3207 2.3897 3.3396 2.5565 9.9994 6.7725 3.2878 4.0484 4.3691 4.9279 3.7312 3.7775 3.4766 7.9709 6.2724 4.0498 8.7936 8.6176 8.6473 10.4742 8.8876 9.2825 11.6990 10.0259 5.8681 6.2862 6.3446 6.3377 6.3590 6.4185 6.4479 6.5370 6.7408 6.7825 6.9057 6.9190 7.1968</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.3099 1.6149 2.8069 1.1379 0.6832 1.8597 4.5032 1.7035 2.8583 5.9938 2.1461 2.0447 2.9689 0.0509 1.0094 3.6591 3.4614 2.2246 4.8098 4.2376 6.1691 3.3203 16.9239 4.2665 0.0838 0.6893 2.0074 4.3974 10.6708 6.1650 1.5253 0.4668 6.9613 2.7507 4.3486 3.3394 11.9230 4.1081 3.4354 0.1763 1.1458 0.8622 12.4508 15.9594 22.5633 3.7840 60.2386 9.5069 16.7946 1.1482 5.7923 17.1696 18.0952 31.2508 5.5855 61.0212 3.4577 54.0196 9.0779 55.6475 56.8261 11.5572 0.1131 6.0693 2.1866 14.5462 4.3013 9.1355 0.1177 30.2011 9.9755 14.5829 0.7488 3.3050 65.6116 1.3165 0.6969 55.2676 14.7105 28.4277 1.2781 55.8677 248.4624 119.1566 338.5895 49.2929 188.9835 191.7029 49.4636 825.2518 134.0085 201.5846 16.8454 287.9573 118.4194 51.3369 2.3859 25.1946 8.3086 179.7929 62.5299 18.3761 13.3455 26.1477 6.1225 19.0888 12.4144 643.8473 224.4544 90.2886 88.7372 54.1788 30.5556 46.4642 56.9698 15.4160 4.4981 159.1316 7.5251 28.6157 3.5054 3.7874 3.2980 11.5802 0.8818 19.9440 22.6099 0.9603 0.2509 5.6302 7.2912 0.7735</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
