<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.7216"
                        y3="0.6799"
                        z3="-0.6111"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0792"
                        y3="-1.8832"
                        z3="-0.3060"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.3005"
                        y3="0.9814"
                        z3="-0.0370"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.6735"
                        y3="-0.9428"
                        z3="0.8247"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.6752"
                        y3="-1.7016"
                        z3="-0.3338"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0319"
                        y3="-0.4449"
                        z3="0.1077"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.1541"
                        y3="1.3084"
                        z3="-0.9350"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.3969"
                        y3="0.1382"
                        z3="0.2298"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.0595"
                        y3="-0.5380"
                        z3="-0.2508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.4174"
                        y3="0.4986"
                        z3="0.7814"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6677"
                        y3="-0.6588"
                        z3="-0.7709"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7018"
                        y3="0.4069"
                        z3="-0.2787"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3788"
                        y3="1.4384"
                        z3="1.2998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9787"
                        y3="0.8483"
                        z3="1.1629"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4530"
                        y3="-0.4223"
                        z3="-0.3435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8920"
                        y3="0.1369"
                        z3="-0.3879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0737"
                        y3="0.4042"
                        z3="-0.1384"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.5072"
                        y3="1.4791"
                        z3="-0.7823"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.1032"
                        y3="-1.7287"
                        z3="0.7691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.6366"
                        y3="-1.4498"
                        z3="-0.3173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.2412"
                        y3="0.3226"
                        z3="1.4575"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6834"
                        y3="-0.7012"
                        z3="-1.8675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6661"
                        y3="1.2673"
                        z3="-0.9537"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.4373"
                        y3="2.3942"
                        z3="0.7653"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5755"
                        y3="1.6550"
                        z3="2.3559"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8717"
                        y3="-0.0017"
                        z3="1.8502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2340"
                        y3="1.5899"
                        z3="1.4757"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9989"
                        y3="2.3700"
                        z3="-1.1464"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.1180"
                        y3="-2.0985"
                        z3="1.0429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.6388"
                        y3="-1.6167"
                        z3="1.7152"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5964"
                        y3="-2.4405"
                        z3="0.1030"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 12 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</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/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/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-2809.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=000153337.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000153337</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 10 5 11 8 8 15 16 17 19 16 18 17 10 11 20 13 21 12 22 14 15 23 14 24 25 26 27 16 18 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4323 1.4368 1.416 1.4358 1.2644 1.2645 1.2985 1.3724 1.3663 1.4459 1.3193 1.3723 1.399 1.506 1.4907 1.0811 1.4935 1.0802 1.5202 1.0975 1.5329 1.5004 1.0942 1.5255 1.0967 1.0959 1.0983 1.0965 1.4573 1.3751 1.0808 1.0874 1.0929 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 2 16 16 17 16 3 3 4 1 1 10 10 11 1 1 9 9 13 2 2 2 9 9 12 11 11 11 14 14 15 10 10 10 14 14 24 12 12 12 13 13 26 5 5 12 6 6 7 6 6 8 7 7 17 6 6 6 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 5 6 6 6 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 15 17 19 19 18 4 17 17 11 20 11 20 20 13 21 13 21 21 9 12 22 12 22 22 14 15 23 15 23 23 14 24 25 24 25 25 13 26 27 26 27 27 12 16 16 7 15 15 8 18 18 17 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">106.8986 107.2282 107.7469 125.6294 126.6237 105.0818 120.8676 119.5777 119.5547 114.3767 117.0589 121.1169 119.7229 114.1152 113.842 117.7562 120.3811 119.8742 114.5589 109.8043 103.4471 107.2432 115.053 109.7778 111.0802 113.0534 97.3208 111.8547 110.4934 111.0778 112.3817 111.3258 110.0083 109.5147 110.0202 109.1273 106.7298 111.1966 110.3686 109.8977 109.4274 109.6389 106.1843 113.6863 122.4266 123.8774 111.1734 126.364 122.4626 123.7522 104.8325 131.4152 111.1653 120.9057 127.929 111.8676 109.2171 108.7745 105.1231 109.9359 111.9203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">11 5 5 5 2 2 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 16 16 3 3 4 4 11 11 20 20 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 9 9 9 22 22 22 11 11 11 15 15 15 23 23 23 11 11 14 14 23 23 10 10 10 24 24 24 25 25 25 5 5 12 12 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 11 11 11 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 18 18 17 17 17 17 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">15 9 12 22 12 16 7 15 7 15 8 18 8 18 29 30 31 29 30 31 6 15 17 28 6 18 6 18 13 21 13 21 2 12 22 2 12 22 2 12 22 14 24 25 14 24 25 14 24 25 14 15 23 14 15 23 14 15 23 13 26 27 13 26 27 13 26 27 5 16 5 16 5 16 12 26 27 12 26 27 12 26 27 6 7 6 7 7 28 7 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-20.0475 156.2092 32.92 -84.5593 -1.8461 179.2485 -0.0105 -179.9373 179.9421 0.0153 -179.9938 -0.0073 0.0542 -179.9593 13.1873 129.1385 -108.4461 -166.869 -50.9177 71.4977 0.0236 179.9537 -0.0286 179.9849 179.9678 -0.0147 -0.059 179.9584 -0.4453 152.7282 -153.8476 -0.6741 -177.5214 -61.3434 64.8135 -110.9001 5.2779 131.4348 43.8861 160.0641 -73.7789 90.615 -31.6124 -148.6176 24.7506 -97.4768 145.518 -129.7662 108.0064 -8.9989 85.1299 -30.8647 -148.5852 -34.6257 -150.6203 91.6592 -160.1106 83.8949 -33.8256 60.3419 -61.2943 -178.0751 168.2144 46.5782 -70.2026 -66.356 172.0078 55.227 20.9628 -160.1501 -97.0389 81.8483 138.2721 -42.8408 -53.7549 68.4285 -175.4887 68.4657 -169.351 -53.2682 -174.7493 -52.566 63.5169 28.7078 -151.2113 -150.0848 29.9961 0.0224 -179.9923 -179.9927 -0.0073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8405 LenP2D= 27968.</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= 214 RedAO= T EigKep= 1.09D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 186</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="87">0.00122 0.00206 0.00633 0.00781 0.01309 0.01413 0.01532 0.01674 0.01888 0.01983 0.02061 0.02095 0.02225 0.02312 0.02833 0.03157 0.03589 0.03922 0.04125 0.04701 0.04862 0.05024 0.05507 0.05988 0.06355 0.06871 0.07309 0.07721 0.08078 0.08266 0.08891 0.10331 0.10658 0.12071 0.13992 0.14436 0.14715 0.15785 0.15790 0.15976 0.16083 0.16356 0.16903 0.19669 0.22772 0.23361 0.24624 0.24971 0.25019 0.25364 0.25452 0.26216 0.26894 0.27955 0.28779 0.29092 0.30225 0.30432 0.31978 0.32526 0.33429 0.33861 0.33996 0.34018 0.34066 0.34105 0.34190 0.34398 0.34708 0.35032 0.35584 0.35890 0.35934 0.36040 0.36553 0.39080 0.39289 0.40081 0.46019 0.46934 0.49100 0.51562 0.54761 0.61578 0.66834 0.78230 0.82172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10439407D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00132107 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.85603 2.88076 2.72317 2.90653 2.44927 2.45816 2.51552 2.63894 2.65678 2.80158 2.60580 2.59555 2.70747 2.83729 2.86051 2.07315 2.88197 2.07302 2.92520 2.09160 2.93505 2.89096 2.08186 2.92313 2.09043 2.08782 2.09262 2.08531 2.74176 2.66194 2.05272 2.07626 2.08009 2.07987 1.87650 1.89998 1.84012 2.21540 2.22766 1.84931 2.16729 2.03740 2.07850 1.97322 1.99691 2.10190 2.09843 2.01089 2.02626 1.95673 2.09222 2.05139 2.05257 1.87902 1.81199 1.83981 2.04728 1.92396 1.94545 1.98081 1.74569 1.95132 1.92924 1.90804 1.94473 1.94399 1.89749 1.91453 1.92691 1.91005 1.86934 1.94124 1.91239 1.89467 1.90501 1.92885 1.88065 1.99464 2.16501 2.12156 1.94540 2.23830 2.09943 2.18910 1.87364 2.22044 1.91630 2.14746 2.21942 1.88630 1.91786 1.91818 1.92696 1.92985 1.88492 -0.19344 2.55780 0.37561 -1.67176 -0.07931 3.12914 0.00044 -3.13107 3.14072 0.00921 3.14121 -0.00119 0.00094 -3.14146 0.00104 2.10482 -2.10644 3.14104 -1.03837 1.03355 0.00050 3.13292 -0.00126 -3.14122 3.13653 -0.00409 -0.00436 3.13820 0.06315 2.75862 -2.66106 0.03441 2.94529 -1.30433 0.94696 -2.14075 -0.10719 2.14410 0.60332 2.63689 -1.39501 1.68324 -0.44378 -2.48261 0.48304 -1.64398 2.60037 -2.21214 1.94403 -0.09480 1.66965 -0.38507 -2.44539 -0.40014 -2.45486 1.76801 -2.64121 1.58725 -0.47306 0.95218 -1.15561 3.07798 2.89709 0.78930 -1.26030 -1.23926 2.93614 0.88654 0.30703 -2.89958 -1.78560 1.29097 2.37221 -0.83439 -0.98195 1.13018 -3.08774 1.12793 -3.04313 -0.97786 -3.10190 -0.98977 1.07549 -0.02768 3.12478 -3.09774 0.05472 0.00156 3.14143 -3.14086 -0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00008 -0.00007 -0.00010 0.00000 0.00006 0.00006 0.00008 0.00004 0.00009 0.00001 0.00002 0.00001 0.00006 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">-0.00018 -0.00013 -0.00027 -0.00013 -0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00004 -0.00006 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00007 0.00014 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00006 0.00000 -0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00020 0.00010 0.00000 0.00002 0.00004 0.00002 -0.00002 0.00010 0.00002 -0.00007 0.00023 -0.00002 0.00000 -0.00002 -0.00009 -0.00007 -0.00006 -0.00014 -0.00005 0.00002 0.00015 0.00006 0.00017 0.00000 -0.00009 0.00009 -0.00013 -0.00006 0.00014 -0.00005 0.00000 -0.00004 0.00001 -0.00007 -0.00011 -0.00001 0.00010 0.00001 -0.00006 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00033 0.00029 0.00000 -0.00009 0.00044 0.00035 0.00044 -0.00022 0.00007 0.00021 0.00045 -0.00028 -0.00004 0.00009 -0.00024 0.00058 0.00025 -0.00073 -0.00110 -0.00109 -0.00133 -0.00169 -0.00168 -0.00009 -0.00031 -0.00007 -0.00003 0.00113 0.00153 0.00117 0.00157 0.00022 0.00031 0.00007 0.00016 0.00061 0.00074 0.00054 0.00049 0.00062 0.00042 0.00063 0.00076 0.00055 -0.00086 -0.00109 -0.00096 -0.00084 -0.00107 -0.00094 -0.00095 -0.00118 -0.00106 -0.00050 -0.00041 -0.00038 -0.00076 -0.00067 -0.00064 -0.00054 -0.00045 -0.00042 0.00016 0.00015 0.00027 -0.00004 -0.00005 0.00007 0.00015 0.00014 0.00025 0.00040 0.00011 0.00054 0.00025 0.00029 0.00000 0.00063 0.00063 0.00052 0.00081 0.00081 0.00071 0.00072 0.00071 0.00061 -0.00224 -0.00199 -0.00193 -0.00167 0.00020 0.00016 -0.00014 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00008 -0.00006 0.00001 -0.00005 0.00005 0.00004 0.00009 0.00005 0.00004 -0.00001 0.00002 0.00001 0.00006 -0.00001 -0.00003 0.00001 0.00005 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00001 0.00002 -0.00004 0.00005 0.00000 0.00009 -0.00002 -0.00007 0.00006 -0.00001 0.00002 -0.00003 0.00002 -0.00006 -0.00005 -0.00004 0.00003 -0.00013 0.00011 0.00006 0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00007 -0.00008 0.00003 -0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00007 0.00003 -0.00008 0.00006 0.00004 0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00005 0.00015 0.00016 0.00022 -0.00026 -0.00009 -0.00042 -0.00022 -0.00033 -0.00013 0.00050 0.00039 0.00041 0.00029 -0.00158 -0.00159 -0.00157 -0.00147 -0.00147 -0.00145 0.00028 0.00010 -0.00002 -0.00020 0.00032 0.00046 0.00061 0.00075 0.00005 0.00003 0.00006 0.00004 0.00045 0.00047 0.00038 0.00044 0.00046 0.00037 0.00044 0.00046 0.00037 -0.00041 -0.00046 -0.00045 -0.00044 -0.00049 -0.00048 -0.00043 -0.00048 -0.00047 -0.00048 -0.00028 -0.00034 -0.00054 -0.00034 -0.00040 -0.00049 -0.00029 -0.00035 0.00019 0.00022 0.00024 0.00003 0.00006 0.00008 0.00010 0.00013 0.00014 0.00033 0.00017 0.00047 0.00030 0.00038 0.00021 0.00032 0.00026 0.00025 0.00034 0.00028 0.00026 0.00038 0.00032 0.00031 0.00006 0.00028 0.00025 0.00046 -0.00023 -0.00005 -0.00035 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00026 -0.00020 -0.00026 -0.00018 0.00003 0.00003 0.00008 0.00003 0.00012 -0.00005 -0.00003 0.00003 0.00006 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00006 0.00004 -0.00008 0.00012 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00007 -0.00004 0.00000 0.00004 -0.00001 -0.00004 -0.00003 0.00007 -0.00022 0.00015 0.00001 0.00004 0.00000 0.00008 -0.00002 0.00019 0.00000 -0.00014 0.00029 -0.00003 0.00002 -0.00004 -0.00007 -0.00013 -0.00011 -0.00018 -0.00002 -0.00011 0.00027 0.00011 0.00020 -0.00001 -0.00014 0.00013 -0.00014 -0.00004 0.00021 -0.00013 0.00004 -0.00006 -0.00001 -0.00006 -0.00016 -0.00004 0.00017 0.00004 -0.00014 0.00010 0.00004 -0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00005 0.00007 0.00001 -0.00031 0.00031 -0.00002 -0.00003 0.00059 0.00051 0.00066 -0.00048 -0.00002 -0.00021 0.00023 -0.00060 -0.00017 0.00060 0.00015 0.00099 0.00054 -0.00232 -0.00269 -0.00266 -0.00279 -0.00316 -0.00314 0.00019 -0.00021 -0.00009 -0.00023 0.00145 0.00199 0.00178 0.00232 0.00027 0.00034 0.00014 0.00021 0.00107 0.00121 0.00092 0.00093 0.00108 0.00079 0.00107 0.00122 0.00092 -0.00127 -0.00154 -0.00141 -0.00128 -0.00155 -0.00142 -0.00138 -0.00166 -0.00152 -0.00098 -0.00069 -0.00072 -0.00130 -0.00101 -0.00104 -0.00103 -0.00074 -0.00077 0.00035 0.00038 0.00050 -0.00001 0.00002 0.00014 0.00025 0.00027 0.00039 0.00073 0.00028 0.00101 0.00055 0.00066 0.00021 0.00095 0.00089 0.00077 0.00115 0.00109 0.00097 0.00110 0.00103 0.00092 -0.00218 -0.00171 -0.00168 -0.00121 -0.00004 0.00011 -0.00050 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.85577 2.88057 2.72290 2.90636 2.44930 2.45820 2.51560 2.63897 2.65690 2.80153 2.60576 2.59558 2.70753 2.83730 2.86049 2.07317 2.88199 2.07303 2.92526 2.09165 2.93497 2.89108 2.08184 2.92309 2.09045 2.08785 2.09263 2.08531 2.74169 2.66192 2.05272 2.07627 2.08012 2.07984 1.87648 1.90005 1.84008 2.21540 2.22771 1.84930 2.16726 2.03736 2.07857 1.97300 1.99707 2.10191 2.09846 2.01089 2.02633 1.95672 2.09240 2.05139 2.05243 1.87932 1.81196 1.83982 2.04724 1.92390 1.94532 1.98070 1.74551 1.95131 1.92913 1.90831 1.94484 1.94418 1.89748 1.91439 1.92704 1.90991 1.86930 1.94145 1.91226 1.89471 1.90495 1.92884 1.88059 1.99447 2.16498 2.12173 1.94544 2.23816 2.09953 2.18915 1.87362 2.22041 1.91633 2.14744 2.21941 1.88625 1.91793 1.91818 1.92664 1.93015 1.88491 -0.19347 2.55839 0.37612 -1.67109 -0.07979 3.12912 0.00023 -3.13084 3.14012 0.00905 -3.14138 -0.00104 0.00194 -3.14091 -0.00127 2.10213 -2.10910 3.13824 -1.04154 1.03041 0.00069 3.13271 -0.00135 -3.14144 3.13798 -0.00211 -0.00258 3.14052 0.06342 2.75896 -2.66093 0.03461 2.94636 -1.30311 0.94788 -2.13982 -0.10611 2.14489 0.60439 2.63811 -1.39408 1.68197 -0.44532 -2.48402 0.48176 -1.64554 2.59895 -2.21352 1.94237 -0.09633 1.66867 -0.38576 -2.44610 -0.40144 -2.45587 1.76698 -2.64224 1.58651 -0.47383 0.95253 -1.15523 3.07848 2.89708 0.78931 -1.26016 -1.23901 2.93641 0.88694 0.30776 -2.89930 -1.78460 1.29153 2.37288 -0.83418 -0.98100 1.13106 -3.08697 1.12908 -3.04204 -0.97689 -3.10080 -0.98874 1.07641 -0.02986 3.12307 -3.09942 0.05351 0.00152 3.14153 -3.14135 -0.00134</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000019 0.007296 0.001321</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.003150e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 10 5 11 8 8 15 16 17 19 16 18 17 10 11 20 13 21 12 22 14 15 23 14 24 25 26 27 16 18 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.5113 1.5244 1.441 1.5381 1.2961 1.3008 1.3312 1.3965 1.4059 1.4825 1.3789 1.3735 1.4327 1.5014 1.5137 1.0971 1.5251 1.097 1.5479 1.1068 1.5532 1.5298 1.1017 1.5469 1.1062 1.1048 1.1074 1.1035 1.4509 1.4086 1.0863 1.0987 1.1007 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 2 16 16 17 16 3 3 4 1 1 10 10 11 1 1 9 9 13 2 2 2 9 9 12 11 11 11 14 14 15 10 10 10 14 14 24 12 12 12 13 13 26 5 5 12 6 6 7 6 6 8 7 7 17 6 6 6 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 5 6 6 6 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 15 17 19 19 18 4 17 17 11 20 11 20 20 13 21 13 21 21 9 12 22 12 22 22 14 15 23 15 23 23 14 24 25 24 25 25 13 26 27 26 27 27 12 16 16 7 15 15 8 18 18 17 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">107.5157 108.8611 105.4311 126.9331 127.6358 105.9577 124.1767 116.7341 119.0891 113.0572 114.4147 120.4299 120.231 115.2154 116.096 112.1126 119.8751 117.536 117.6038 107.6601 103.8194 105.4132 117.3005 110.2349 111.4662 113.4922 100.021 111.8024 110.5374 109.3228 111.4247 111.3821 108.7184 109.6947 110.4039 109.4376 107.1051 111.225 109.572 108.5566 109.149 110.5148 107.7533 114.2842 124.0461 121.5562 111.4634 128.2454 120.2887 125.4264 107.3516 127.222 109.7961 123.0405 127.1633 108.077 109.8855 109.9035 110.4065 110.5722 107.9982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">11 5 5 5 2 2 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 16 16 3 3 4 4 11 11 20 20 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 9 9 9 22 22 22 11 11 11 15 15 15 23 23 23 11 11 14 14 23 23 10 10 10 24 24 24 25 25 25 5 5 12 12 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 11 11 11 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 18 18 17 17 17 17 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">15 9 12 22 12 16 7 15 7 15 8 18 8 18 29 30 31 29 30 31 6 15 17 28 6 18 6 18 13 21 13 21 2 12 22 2 12 22 2 12 22 14 24 25 14 24 25 14 24 25 14 15 23 14 15 23 14 15 23 13 26 27 13 26 27 13 26 27 5 16 5 16 5 16 12 26 27 12 26 27 12 26 27 6 7 6 7 7 28 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-11.0832 146.5509 21.521 -95.7847 -4.5443 179.2867 0.0255 -179.3969 179.9502 0.5278 -180.0219 -0.0683 0.0541 -179.9923 0.0598 120.5974 -120.6902 179.9682 -59.4943 59.2182 0.0286 179.5033 -0.0724 -179.9784 179.71 -0.2344 -0.2499 179.8057 3.618 158.057 -152.4678 1.9713 168.7529 -74.7324 54.257 -122.6561 -6.1415 122.8479 34.5679 151.0826 -79.928 96.4427 -25.4266 -142.243 27.6761 -94.1932 148.9904 -126.746 111.3847 -5.4317 95.6637 -22.0631 -140.1103 -22.9263 -140.6531 101.2997 -151.3303 90.943 -27.1042 54.5558 -66.2117 176.3551 165.9908 45.2233 -72.2099 -71.0041 168.2284 50.7952 17.5913 -166.1337 -102.3076 73.9674 135.9179 -47.8072 -56.2616 64.7543 -176.9147 64.6256 -174.3584 -56.0275 -177.7257 -56.7098 61.6211 -1.5859 179.0366 -177.4874 3.135 0.0895 179.9906 -179.9579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.7216"
                                 y3="0.6799"
                                 z3="-0.6111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0792"
                                 y3="-1.8832"
                                 z3="-0.3060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.3005"
                                 y3="0.9814"
                                 z3="-0.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.6735"
                                 y3="-0.9428"
                                 z3="0.8247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.6752"
                                 y3="-1.7016"
                                 z3="-0.3338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.0319"
                                 y3="-0.4449"
                                 z3="0.1077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.1541"
                                 y3="1.3084"
                                 z3="-0.9350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.3969"
                                 y3="0.1382"
                                 z3="0.2298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.0595"
                                 y3="-0.5380"
                                 z3="-0.2508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4174"
                                 y3="0.4986"
                                 z3="0.7814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6677"
                                 y3="-0.6588"
                                 z3="-0.7709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7018"
                                 y3="0.4069"
                                 z3="-0.2787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3788"
                                 y3="1.4384"
                                 z3="1.2998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9787"
                                 y3="0.8483"
                                 z3="1.1629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4530"
                                 y3="-0.4223"
                                 z3="-0.3435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8920"
                                 y3="0.1369"
                                 z3="-0.3879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.0737"
                                 y3="0.4042"
                                 z3="-0.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.5072"
                                 y3="1.4791"
                                 z3="-0.7823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.1032"
                                 y3="-1.7287"
                                 z3="0.7691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.6366"
                                 y3="-1.4498"
                                 z3="-0.3173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.2412"
                                 y3="0.3226"
                                 z3="1.4575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6834"
                                 y3="-0.7012"
                                 z3="-1.8675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.6661"
                                 y3="1.2673"
                                 z3="-0.9537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.4373"
                                 y3="2.3942"
                                 z3="0.7653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5755"
                                 y3="1.6550"
                                 z3="2.3559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8717"
                                 y3="-0.0017"
                                 z3="1.8502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.2340"
                                 y3="1.5899"
                                 z3="1.4757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9989"
                                 y3="2.3700"
                                 z3="-1.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.1180"
                                 y3="-2.0985"
                                 z3="1.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.6388"
                                 y3="-1.6167"
                                 z3="1.7152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.5964"
                                 y3="-2.4405"
                                 z3="0.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.693893 0.000000 10.043056 7.920749 0.000000 9.641710 6.910991 2.199591 0.000000 4.703381 1.415969 6.557101 5.525078 0.000000 6.884157 4.375043 3.569176 2.782093 3.017053 0.000000 5.918089 4.586522 4.255111 4.533279 3.573217 2.220769 0.000000 9.173200 6.805366 1.264382 1.264506 5.424823 2.438881 3.638939 0.000000 1.432296 2.394619 9.484929 8.808283 3.579712 6.102651 5.573055 8.496995 0.000000 1.436824 3.510355 9.764244 9.204563 4.482032 6.552674 5.885866 8.838893 1.506011 0.000000 2.456860 1.435834 8.168297 7.517966 2.290970 4.785805 4.301507 7.179497 1.490706 2.609724 0.000000 3.050280 2.321149 7.029984 6.609359 2.345787 3.849076 3.065876 6.125758 2.540150 2.916625 1.520178 0.000000 2.455600 3.911596 8.793528 8.410432 4.453954 5.851803 5.055533 7.955937 2.602666 1.493537 3.031783 2.523486 0.000000 3.270923 3.103040 7.378633 6.897404 3.231287 4.344045 3.798330 6.482530 2.872299 2.493008 2.546695 1.532879 1.525529 0.000000 4.416718 2.186358 5.930184 5.283617 1.298490 2.525633 2.434741 4.915726 3.609546 4.222549 2.267928 1.500424 3.837049 2.492273 0.000000 5.644216 3.593820 4.502353 4.115324 2.416428 1.372400 1.319252 3.558915 4.999164 5.448653 3.667600 2.610100 4.773046 3.339459 1.457292 0.000000 7.814484 5.640272 2.302625 2.302462 4.304280 1.366339 2.266498 1.398994 7.196035 7.547948 5.873134 4.777561 6.691244 5.236158 3.628055 2.212129 0.000000 7.274859 5.706749 2.933548 3.625039 4.521689 2.172507 1.372347 2.528503 6.890046 7.166354 5.599137 4.372517 6.243540 4.930011 3.545511 2.136802 1.375114 0.000000 7.367781 4.321132 4.268157 2.688340 2.989420 1.445917 3.609532 3.006197 6.358996 6.890518 5.126185 4.487393 6.353305 4.843337 3.078753 2.507213 2.512904 3.586090 0.000000 2.151550 2.593889 10.234025 9.393571 3.969429 6.757170 6.443712 9.188318 1.081132 2.247544 2.169793 3.473021 3.541013 3.812701 4.308010 5.752219 7.932090 7.734892 6.832493 0.000000 2.162580 4.239544 10.667473 10.015136 5.306081 7.437002 6.898965 9.717727 2.248407 1.080154 3.542854 3.943203 2.176790 3.317688 5.169655 6.407506 8.467061 8.148122 7.656496 2.580089 0.000000 2.764098 2.049503 8.362089 7.837748 2.717702 5.118707 4.431078 7.431952 2.129320 3.385697 1.097532 2.171568 3.885004 3.475756 2.715703 3.959181 6.111947 5.733559 5.560482 2.603558 4.318117 0.000000 3.130255 3.242810 7.032467 6.945342 3.190694 4.211105 2.820561 6.279770 3.079211 3.342323 2.178642 1.094161 2.835644 2.180201 2.167649 2.853386 4.886242 4.182185 5.113871 4.075722 4.414486 2.396857 0.000000 2.546120 4.613921 8.887566 8.770643 5.060909 6.197183 5.015071 8.170128 3.165026 2.134047 3.503285 2.837474 1.096661 2.162269 4.250665 5.016783 6.868034 6.210439 6.906190 4.169734 2.832794 4.132977 2.713303 0.000000 3.326778 4.673701 9.217542 8.782889 5.187773 6.395852 5.772285 8.389288 3.440696 2.127230 3.994327 3.465490 1.095880 2.150299 4.620816 5.458170 7.210957 6.846786 6.798161 4.232223 2.314513 4.917787 3.840517 1.759410 0.000000 3.826814 2.869198 7.481207 6.691559 3.015150 4.297770 4.316152 6.476157 3.080306 2.805926 2.817013 2.174405 2.155963 1.098331 2.646117 3.558980 5.345677 5.319548 4.466669 3.799963 3.407773 3.869037 3.084556 3.060792 2.429675 0.000000 4.164876 3.993901 6.734851 6.460412 3.797436 4.083863 3.404958 5.946994 3.936015 3.436135 3.487027 2.167082 2.157327 1.096537 2.822835 3.178693 4.750524 4.371203 4.759127 4.902276 4.202860 4.304287 2.488527 2.450734 2.502321 1.755022 0.000000 7.921433 6.677056 2.907979 4.202876 5.544119 3.229786 2.138918 2.971407 7.686324 7.887969 6.436224 5.167518 6.893971 5.694290 4.511896 3.162449 2.210436 1.080759 4.612023 8.577828 8.880957 6.499291 4.797427 6.714153 7.483319 6.190906 5.039981 0.000000 6.675039 3.476776 5.305212 3.744974 2.295299 2.108128 3.939589 4.051561 5.560155 6.119964 4.437807 3.996865 5.726855 4.276398 2.683243 2.663696 3.388767 4.249759 1.087353 5.948645 6.817114 4.987336 4.802732 6.404075 6.151559 3.739868 4.395852 5.319616 0.000000 8.053666 5.139630 4.111566 2.321020 3.897205 2.079783 4.217120 2.894305 7.063708 7.425391 5.937778 5.187620 6.761487 5.263323 3.901803 3.247992 2.776510 3.979799 1.092939 7.555816 8.119218 6.480717 5.828606 7.342249 7.052095 4.792813 5.033709 4.920590 1.731170 0.000000 7.987488 4.726426 4.363617 2.660508 3.382327 2.073910 4.148726 3.147630 6.931500 7.634915 5.625736 5.169904 7.223656 5.733335 3.683929 3.128730 2.894548 4.019325 1.092518 7.312621 8.420057 5.897824 5.747460 7.760058 7.742159 5.381856 5.727163 4.986373 1.784949 1.810976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1584350 0.1799584 0.1690263</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.10534 -14.08003 -14.02640 -10.01096 -10.00686 -9.97802 -9.97649 -9.97249 -9.96895 -9.96174 -9.94465 -9.94073 -9.92160 -9.91573 -1.15138 -1.06074 -1.02978 -1.01225 -0.97800 -0.87379 -0.84279 -0.79116 -0.78400 -0.72654 -0.69391 -0.68645 -0.65894 -0.61173 -0.60738 -0.58032 -0.56807 -0.54254 -0.52515 -0.51002 -0.50336 -0.49627 -0.48515 -0.46777 -0.46286 -0.45408 -0.45242 -0.43726 -0.41909 -0.41704 -0.40336 -0.39352 -0.39094 -0.38146 -0.37494 -0.36268 -0.35104 -0.33360 -0.33163 -0.30775 -0.29217 -0.28267 -0.27596 -0.27478 -0.26855 -0.26458 -0.25685 -0.24164 -0.23671 -0.22622</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.14261 -0.09148 -0.01144 -0.00293 0.01677 0.02994 0.04762 0.06569 0.07136 0.08402 0.08840 0.09212 0.09942 0.10340 0.11242 0.11844 0.12596 0.12701 0.13256 0.14027 0.14597 0.15761 0.16040 0.16969 0.17223 0.17708 0.19377 0.19800 0.20296 0.21116 0.21947 0.22368 0.23639 0.24680 0.25517 0.26578 0.27124 0.27802 0.28633 0.28905 0.29731 0.30099 0.30795 0.31438 0.31574 0.32450 0.33814 0.34785 0.34955 0.35647 0.36321 0.37274 0.37725 0.38695 0.39839 0.41637 0.42195 0.42408 0.43448 0.43847 0.46202 0.46427 0.46711 0.48209 0.49496 0.50668 0.51703 0.52887 0.53903 0.54430 0.56230 0.56693 0.58360 0.59468 0.60117 0.61176 0.62460 0.63002 0.64361 0.66318 0.67509 0.69372 0.70363 0.72397 0.74837 0.77354 0.79510 0.80068 0.81553 0.82620 0.85629 0.87362 0.87721 0.89033 0.90029 0.91582 0.92701 0.94777 0.95886 0.96367 0.97971 1.01334 1.03036 1.04346 1.05799 1.08475 1.10079 1.11662 1.12072 1.13036 1.16496 1.19122 1.20393 1.23824 1.28035 1.30371 1.34816 1.37184 1.39650 1.45026 1.46429 1.52028 1.58351 1.67139 1.75368 1.77104 22.33809 22.38455 22.45531 22.53652 22.54514 22.57694 22.61013 22.61649 22.65221 22.66883 22.68929 31.32050 31.44141 31.48027 31.53817 41.45840 41.49861 41.50487 41.56619</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="214">1.13259 0.85903 0.97015 0.94461 1.29440 1.06661 1.01125 0.42667 0.29053 0.26072 1.13253 0.85904 0.96769 0.92082 0.91116 1.16128 1.30408 0.18681 0.32366 0.41783 1.13271 0.85885 0.98850 0.92609 1.10692 1.09781 1.10252 0.30332 0.30646 0.36870 1.13268 0.85888 0.98466 0.92821 1.34525 0.95661 1.01794 0.42849 0.21948 0.33284 1.16018 0.82971 0.92676 0.82431 0.81134 1.10393 0.86681 0.04195 0.17719 0.25454 1.15915 0.83096 0.83676 0.67089 0.98779 1.03442 1.09255 0.07692 0.15038 0.31787 1.15976 0.83026 0.89094 0.74728 1.01096 1.00433 0.92151 0.05149 0.13601 0.27224 1.15950 0.83057 0.89519 0.57361 1.00709 0.97486 0.99430 0.17192 0.09298 0.25490 1.17426 0.81407 0.76177 0.54054 0.89299 0.85124 0.87749 0.09121 0.08951 0.05845 1.17432 0.81408 0.76459 0.51455 0.94004 0.88492 0.77709 0.14306 0.04979 0.02295 1.17432 0.81387 0.75042 0.56889 0.89983 0.75624 0.95314 0.01935 0.02580 0.19392 1.17422 0.81400 0.72760 0.60386 0.83986 0.92689 0.90883 0.04517 0.13662 0.06204 1.17420 0.81420 0.72756 0.61776 0.86478 0.90414 0.93697 0.05693 0.15563 0.21980 1.17424 0.81418 0.72428 0.63919 0.89153 0.92700 0.86505 0.11672 0.20330 0.11299 1.17431 0.81375 0.77046 0.36091 0.92556 0.87843 0.80328 0.04082 -0.03970 0.23970 1.17425 0.81390 0.77142 0.29811 0.88082 0.87560 0.85492 -0.07644 0.12851 0.17096 1.17412 0.81417 0.76567 0.17553 0.80538 0.91335 0.93397 -0.07621 0.00101 0.16164 1.17431 0.81408 0.76653 0.50637 0.86036 0.93996 0.82668 0.12642 0.19964 0.19124 1.17415 0.81434 0.73773 0.70045 1.00949 0.79033 0.93076 0.19223 0.09536 0.19346 0.52175 0.22040 0.52488 0.23660 0.51880 0.21877 0.51212 0.16751 0.51226 0.24480 0.51696 0.25587 0.51684 0.24216 0.51650 0.24862 0.51179 0.19318 0.51099 0.21123 0.51085 0.23143 0.51125 0.22765</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9328 0.3483 2.1328</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.0767 -114.0091 -105.4585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9636 10.4639 3.2231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.2286 4.8390 13.3896 0.9636 10.4639 3.2231</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">165.6085 15.2434 -4.5438 -12.1194 -24.9258 15.7689 1.6215 -2.3151 1.6088 9.8401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7749.4762 -892.8413 -435.7826 -122.2655 309.5059 2.6076 -12.6165 -16.5150 6.6263 -1239.7791 -1110.5152 -217.6496 74.6031 13.2336 -12.4047</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="4.948573"
                                 y3="0.451119"
                                 z3="-0.705918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.121483"
                                 y3="-2.050562"
                                 z3="-0.038725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.233675"
                                 y3="1.269697"
                                 z3="0.093158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.940329"
                                 y3="-0.984228"
                                 z3="0.40925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.702606"
                                 y3="-1.829696"
                                 z3="0.082086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.100615"
                                 y3="-0.601364"
                                 z3="0.11865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.050095"
                                 y3="1.398065"
                                 z3="-0.280662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.486638"
                                 y3="0.214943"
                                 z3="0.189607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.122709"
                                 y3="-0.613754"
                                 z3="-0.021698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.487272"
                                 y3="0.630156"
                                 z3="0.735973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.741492"
                                 y3="-0.769172"
                                 z3="-0.621213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.698603"
                                 y3="0.327355"
                                 z3="-0.295399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.43658"
                                 y3="1.709377"
                                 z3="0.975068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.010708"
                                 y3="1.110633"
                                 z3="1.008969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.449771"
                                 y3="-0.53788"
                                 z3="-0.116066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.87892"
                                 y3="0.044009"
                                 z3="-0.084007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.074853"
                                 y3="0.40936"
                                 z3="0.041995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.402766"
                                 y3="1.623043"
                                 z3="-0.201987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.314353"
                                 y3="-2.048267"
                                 z3="0.360895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.658833"
                                 y3="-1.552211"
                                 z3="0.166487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.320051"
                                 y3="0.565098"
                                 z3="1.447058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.815065"
                                 y3="-0.947136"
                                 z3="-1.711161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.579119"
                                 y3="1.038745"
                                 z3="-1.128063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.517577"
                                 y3="2.467465"
                                 z3="0.173546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.642121"
                                 y3="2.223874"
                                 z3="1.930941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.922371"
                                 y3="0.431849"
                                 z3="1.879432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.258588"
                                 y3="1.909377"
                                 z3="1.127447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.847208"
                                 y3="2.607357"
                                 z3="-0.318384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.333464"
                                 y3="-2.543246"
                                 z3="0.356343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.814171"
                                 y3="-2.19573"
                                 z3="1.330458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.962836"
                                 y3="-2.467678"
                                 z3="-0.42328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.833536 0.000000 10.246306 8.070927 0.000000 10.054562 7.155902 2.294808 0.000000 4.883780 1.441037 6.696700 5.715292 0.000000 7.174865 4.466660 3.649327 2.880106 3.060749 0.000000 6.087822 4.691532 4.202209 4.613591 3.690798 2.293634 0.000000 9.480556 6.989414 1.296099 1.300804 5.578563 2.522796 3.664799 0.000000 1.511346 2.463658 9.544763 9.080838 3.631307 6.224918 5.556292 8.651719 0.000000 1.524435 3.658329 9.763147 9.570405 4.560936 6.730378 5.682048 9.000110 1.501427 0.000000 2.523389 1.538072 8.262603 7.753611 2.403414 4.901179 4.380528 7.339739 1.513715 2.616834 0.000000 3.278132 2.428827 7.006816 6.803837 2.405697 3.932939 2.949912 6.205245 2.614744 2.988660 1.547948 0.000000 2.587480 4.110280 8.726076 8.817497 4.560380 6.060816 4.669478 8.101090 2.619399 1.525070 3.028938 2.558248 0.000000 3.465090 3.332130 7.303773 7.284574 3.348997 4.541649 3.333809 6.609774 2.914847 2.537470 2.593300 1.553161 1.546853 0.000000 4.643842 2.255839 5.967635 5.434001 1.331157 2.561951 2.454501 5.002830 3.674933 4.288554 2.358104 1.529828 3.893811 2.533737 0.000000 5.874708 3.659467 4.527427 4.218485 2.457556 1.396465 1.378927 3.622114 5.045079 5.460032 3.749298 2.601653 4.745380 3.268369 1.450877 0.000000 8.058318 5.749752 2.324502 2.357322 4.391376 1.405909 2.276245 1.432732 7.270194 7.597111 5.971487 4.786068 6.705179 5.223960 3.653112 2.229682 0.000000 7.461202 5.830168 2.868102 3.689268 4.652466 2.267618 1.373508 2.545312 6.900550 7.024117 5.688746 4.302181 5.957421 4.605185 3.579656 2.197584 1.408636 0.000000 7.754684 4.453801 4.427528 2.833772 3.037688 1.482530 3.726546 3.141700 6.606055 7.319613 5.306806 4.709365 6.897124 5.394887 3.185772 2.576048 2.592294 3.715262 0.000000 2.204172 2.593956 10.287383 9.619014 3.966844 6.826165 6.441733 9.314665 1.097061 2.261962 2.215810 3.536816 3.575705 3.848776 4.338767 5.768654 7.979546 7.751399 6.993510 0.000000 2.187760 4.390908 10.663519 10.428464 5.377638 7.628341 6.652640 9.893176 2.231718 1.096994 3.564686 4.025862 2.253800 3.382496 5.232547 6.406476 8.513100 7.967465 8.142085 2.561264 0.000000 2.741804 2.120294 8.541202 8.040128 2.908114 5.256584 4.741915 7.634016 2.162259 3.357468 1.106829 2.207985 3.828729 3.504356 2.882088 4.156383 6.293232 6.009092 5.640641 2.700214 4.305364 0.000000 3.446264 3.320337 6.925235 6.997067 3.234299 4.217190 2.785672 6.261653 3.228722 3.478352 2.208296 1.101672 2.884973 2.181363 2.187535 2.849826 4.839898 4.129701 5.187076 4.227712 4.566198 2.410661 0.000000 2.624282 4.733573 8.833206 9.138157 5.137901 6.401938 4.713126 8.315141 3.146143 2.152286 3.421954 2.847568 1.106207 2.193075 4.304348 5.026794 6.907477 5.992040 7.378235 4.178553 2.913717 3.962972 2.737344 0.000000 3.435477 4.945981 9.114146 9.287944 5.337644 6.651720 5.252622 8.552471 3.477915 2.163832 4.035213 3.511500 1.104829 2.179643 4.691334 5.408478 7.209599 6.438248 7.496386 4.290200 2.408554 4.899411 3.875308 1.778562 0.000000 3.980240 3.143459 7.423056 7.159844 3.135740 4.511352 3.799360 6.631587 3.090156 2.815234 2.892513 2.188808 2.177793 1.107366 2.662881 3.442782 5.324372 4.945509 5.138751 3.789313 3.427671 3.948526 3.087260 3.098139 2.484260 0.000000 4.370782 4.217306 6.605182 6.878614 3.922061 4.313436 2.752131 6.062860 3.986215 3.494862 3.525825 2.172762 2.192457 1.103501 2.861743 3.084827 4.712427 3.905751 5.386692 4.946484 4.290072 4.317405 2.438866 2.514841 2.534904 1.785827 0.000000 8.097762 6.816327 2.766573 4.220200 5.696402 3.323295 2.166431 2.944389 7.683965 7.669132 6.536530 5.085601 6.478069 5.253703 4.561087 3.240346 2.238947 1.086255 4.734996 8.595216 8.601844 6.829025 4.765343 6.385300 6.878801 5.684375 4.408533 0.000000 7.039788 3.512190 5.460718 3.929734 2.174846 2.101410 4.002500 4.192602 5.799628 6.640450 4.550629 4.225938 6.420354 4.996023 2.724810 2.663533 3.442257 4.337407 1.098712 6.076662 7.424334 4.902289 4.849460 6.976621 7.068327 4.665989 5.209529 5.410673 0.000000 8.450612 5.124102 4.403872 2.614748 3.749685 2.125946 4.315441 3.148020 7.242326 7.851759 6.058835 5.419825 7.378892 5.857888 3.936270 3.280601 2.917977 4.135296 1.100735 7.590437 8.590771 6.519106 5.983908 7.948262 7.847113 5.444298 5.786232 5.078328 1.806146 0.000000 8.437397 5.115874 4.403565 2.608488 3.754715 2.126086 4.315425 3.145482 7.335070 8.151353 5.955121 5.436689 7.768893 6.292201 3.932479 3.281217 2.916570 4.134810 1.100621 7.699074 9.016769 6.111860 5.781097 8.167472 8.436734 6.129844 6.275650 5.077436 1.807864 1.780914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1076836 0.1766689 0.1585106</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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8357 LenP2D= 27649.</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= 214 RedAO= T EigKep= 1.17D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31.</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">-944.514321398394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.522750305972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008428907578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.991331144491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.531419161482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.467566189361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.476235044871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.776862115006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309295925644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.462688370212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.314173744793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.827114906671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364426536459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.878053285525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050938378854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.881885102327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003831816802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884303743808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002418641481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884411415924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107672116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884430985647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019569722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884437474005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006488358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884441406737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003932732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564256514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122849777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884563652827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000603686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564325150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000672323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564070959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000254191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564673755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000602796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564714003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564714499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564714522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.884564714520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-944.884564715</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">9.425253280247e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.116862163619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.775103932550e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.54726816e+00 1.37018505e-01 8.39090625e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034523721 0.030081556 -0.047427961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008605656 -0.046286347 0.008493677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018263246 0.035770453 -0.014665850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228063 -0.040761523 0.020474114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014381848 -0.031096769 0.005730472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016275035 -0.031126439 0.014148874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952288 0.042793687 -0.016561416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008032218 0.005068291 -0.001416681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009750320 -0.022231608 0.016283753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010579411 -0.005462053 0.022381736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017931355 0.025961525 -0.007046408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002450389 0.012926576 -0.008117163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008136452 0.006174500 0.010789735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006861479 0.003807203 0.004873146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025238540 0.025875587 -0.002389212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023546813 -0.032286687 0.011734777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186780 0.002178721 -0.002196469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003715418 0.040745083 -0.020027941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744889 -0.011514519 0.015829103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008887659 -0.008635841 -0.000888630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013728859 -0.004762445 0.001602604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016317 0.002076521 -0.009114541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042276 0.004619404 -0.001213185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001996639 0.004528596 -0.003930107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494321 0.001768194 0.006174488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272812 -0.005969101 0.002073232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004920724 0.004297500 0.000049736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003701760 0.002820662 -0.001061157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009922216 -0.000464403 -0.007538253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008981022 -0.003404835 0.000092729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003407842 -0.007491488 0.002862796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047427961</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016417846</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">-944.920374649437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394559001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019909564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394025656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000533345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394701595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394779990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394809943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394818093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394818440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394818443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920394818438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-944.920394818</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">9.408610235425e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.053955217432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.744947879978e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.408610235425D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT4199.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 11:32:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.256576 -0.184915 -0.191882 -0.205038 0.003278 -0.157681 -0.024767 0.045071 -0.151524 -0.085396 -0.155783 -0.239082 -0.471969 -0.468474 0.032486 0.107967 0.331368 -0.405596 -0.638298 0.257852 0.238518 0.262431 0.320370 0.242940 0.227178 0.241000 0.234883 0.295034 0.277782 0.257723 0.261099</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13276 0.85892 0.97901 0.96579 1.24065 1.06647 0.99323 0.42746 0.31923 0.31196 1.13271 0.85889 0.97946 0.93914 0.89991 1.13258 1.27823 0.20596 0.35852 0.42226 1.13278 0.85881 0.99240 0.93455 1.20122 1.01786 1.06145 0.36386 0.26560 0.37514 1.13276 0.85883 0.99011 0.93470 1.31076 0.92332 1.05104 0.42503 0.20945 0.38111 1.16024 0.82970 0.92878 0.83374 0.79823 1.07391 0.88037 0.07321 0.18968 0.27245 1.15924 0.83095 0.83301 0.71373 0.96744 0.99587 1.10276 0.08381 0.11099 0.38455 1.15985 0.83020 0.89259 0.78435 1.03401 0.99328 0.87106 0.09315 0.12436 0.30023 1.15961 0.83054 0.89173 0.62695 0.98983 0.95254 0.98365 0.17536 0.04181 0.30522 1.17439 0.81406 0.76068 0.56754 0.85387 0.88566 0.83480 0.07999 0.09104 0.06658 1.17446 0.81407 0.76243 0.54970 0.91209 0.88464 0.75187 0.13623 0.03180 0.06339 1.17448 0.81384 0.74863 0.61715 0.87734 0.73694 0.92902 0.02210 0.04550 0.17837 1.17429 0.81402 0.72718 0.61308 0.82553 0.89889 0.91645 0.04312 0.07168 0.12882 1.17426 0.81422 0.72512 0.64406 0.85245 0.88506 0.94048 0.06430 0.13807 0.22420 1.17428 0.81419 0.72301 0.65410 0.88555 0.91019 0.86598 0.10991 0.19168 0.13170 1.17438 0.81379 0.77032 0.37727 0.91295 0.85998 0.80355 0.01796 -0.03470 0.22015 1.17434 0.81397 0.76934 0.33577 0.86518 0.85687 0.84798 -0.09349 0.06880 0.20491 1.17426 0.81418 0.76608 0.24290 0.78994 0.87903 0.92131 -0.08887 -0.02188 0.21218 1.17437 0.81410 0.76892 0.50998 0.85330 0.96140 0.78695 0.11176 0.17879 0.20317 1.17422 0.81433 0.73689 0.73269 1.00821 0.72383 0.96692 0.19802 0.07963 0.20953 0.51294 0.22941 0.51703 0.24522 0.51264 0.22410 0.50987 0.19331 0.50761 0.25120 0.51220 0.26140 0.51303 0.25821 0.51071 0.23030 0.50741 0.19880 0.50332 0.19440 0.50692 0.23130 0.50695 0.23085</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.295481 -0.207659 -0.203671 -0.217111 -0.040297 -0.182346 -0.083083 0.042766 -0.128595 -0.080678 -0.143376 -0.213069 -0.462218 -0.460603 0.084343 0.156321 0.310862 -0.362731 -0.644276 0.257653 0.237757 0.263261 0.296816 0.241200 0.226407 0.228760 0.258985 0.293788 0.302283 0.261787 0.262206</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">1.37277504e+00 1.27370454e-01 5.40417963e-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">3.4892 0.3237 1.3736</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.0086 -111.9686 -106.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7237 10.4809 3.2460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.0121 8.0279 13.9842 4.7237 10.4809 3.2460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">149.1785 19.3742 -31.7781 -10.0276 -20.3713 28.3568 -4.9505 -0.3050 -10.2463 11.7403</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8280.1099 -1089.1685 -283.3575 -68.6130 357.6203 11.0541 -34.3894 -1.1380 -26.4563 -1305.6234 -1133.8226 -225.5778 42.8106 8.3146 -2.6186</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">-944.9203948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.878E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.087E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.3654713,5.9685671,10.3969043,3.5119239,7.7922618,2.4132885</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.372775 0.1273705 0.540418</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="4.94857343"
                        y3="0.45111932"
                        z3="-0.70591825">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000077155 -0.000054602 0.000110494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000110171 0.000020017 0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032365 0.000056374 0.000012093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037917 -0.000050832 0.000020705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000143948 -0.000078225 0.000017154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000033683 -0.000103253 0.000017456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007076 0.000010169 -0.000023764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013076 -0.000011252 -0.000041307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000073452 0.000084169 -0.000034319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025080 -0.000028074 -0.000102616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000044375 -0.000058498 0.000017258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004149 0.000058777 0.000000954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032957 0.000020781 0.000030187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003552 -0.000007418 -0.000017205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000101904 0.000084092 -0.000012622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000067008 0.000014279 0.000020234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022430 0.000077456 -0.000029214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029722 0.000004588 0.000017107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011474 -0.000004656 -0.000004684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009373 -0.000016335 -0.000001575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002938 0.000010698 0.000007805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007741 0.000000551 -0.000006000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006822 -0.000015281 -0.000003370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009542 0.000008718 0.000003513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000011 -0.000014753 0.000008393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000592 -0.000005890 0.000002192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003539 -0.000002214 0.000005743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002235 0.000002401 0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000504 0.000003191 -0.000009498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000338 -0.000003836 -0.000006990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000015707 -0.000001143 0.000001457</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.12148307"
                        y3="-2.05056247"
                        z3="-0.03872512"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.23367511"
                        y3="1.26969664"
                        z3="0.09315761"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.94032884"
                        y3="-0.98422811"
                        z3="0.40925044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.7026061"
                        y3="-1.82969607"
                        z3="0.08208552"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.10061468"
                        y3="-0.60136368"
                        z3="0.11865033"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.05009507"
                        y3="1.398065"
                        z3="-0.28066173"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.48663762"
                        y3="0.21494342"
                        z3="0.18960653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1227088"
                        y3="-0.61375409"
                        z3="-0.02169753"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.48727232"
                        y3="0.63015621"
                        z3="0.73597261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74149209"
                        y3="-0.76917175"
                        z3="-0.62121306"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.69860328"
                        y3="0.32735542"
                        z3="-0.29539862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43657972"
                        y3="1.70937715"
                        z3="0.97506813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.01070823"
                        y3="1.11063336"
                        z3="1.00896881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44977129"
                        y3="-0.53787995"
                        z3="-0.11606569"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87891983"
                        y3="0.04400919"
                        z3="-0.08400747"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.07485327"
                        y3="0.40936039"
                        z3="0.04199468"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.40276584"
                        y3="1.62304319"
                        z3="-0.20198723"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.31435288"
                        y3="-2.04826683"
                        z3="0.36089509"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.65883251"
                        y3="-1.55221102"
                        z3="0.16648671"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.32005118"
                        y3="0.56509811"
                        z3="1.44705837"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.81506492"
                        y3="-0.94713581"
                        z3="-1.71116113"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57911878"
                        y3="1.03874499"
                        z3="-1.12806336"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.51757749"
                        y3="2.467465"
                        z3="0.17354635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.64212083"
                        y3="2.22387402"
                        z3="1.93094095"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92237123"
                        y3="0.43184852"
                        z3="1.87943198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25858789"
                        y3="1.90937694"
                        z3="1.12744713"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8472079"
                        y3="2.60735678"
                        z3="-0.31838359"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33346441"
                        y3="-2.54324594"
                        z3="0.35634278"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.81417149"
                        y3="-2.19572975"
                        z3="1.33045824"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.96283624"
                        y3="-2.46767817"
                        z3="-0.4232795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2161</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.94857"
                        y3="0.45112"
                        z3="-0.70592"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.12148"
                        y3="-2.05056"
                        z3="-0.03873"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.23367"
                        y3="1.2697"
                        z3="0.09316"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.94033"
                        y3="-0.98423"
                        z3="0.40925"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.70261"
                        y3="-1.8297"
                        z3="0.08209"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.10061"
                        y3="-0.60136"
                        z3="0.11865"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.0501"
                        y3="1.39807"
                        z3="-0.28066"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.48664"
                        y3="0.21494"
                        z3="0.18961"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.12271"
                        y3="-0.61375"
                        z3="-0.0217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.48727"
                        y3="0.63016"
                        z3="0.73597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74149"
                        y3="-0.76917"
                        z3="-0.62121"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6986"
                        y3="0.32736"
                        z3="-0.2954"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43658"
                        y3="1.70938"
                        z3="0.97507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.01071"
                        y3="1.11063"
                        z3="1.00897"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44977"
                        y3="-0.53788"
                        z3="-0.11607"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87892"
                        y3="0.04401"
                        z3="-0.08401"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.07485"
                        y3="0.40936"
                        z3="0.0420"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.40277"
                        y3="1.62304"
                        z3="-0.20199"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.31435"
                        y3="-2.04827"
                        z3="0.3609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.65883"
                        y3="-1.55221"
                        z3="0.16649"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.32005"
                        y3="0.5651"
                        z3="1.44706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.81507"
                        y3="-0.94714"
                        z3="-1.71116"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57912"
                        y3="1.03875"
                        z3="-1.12806"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.51758"
                        y3="2.46747"
                        z3="0.17355"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.64212"
                        y3="2.22387"
                        z3="1.93094"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92237"
                        y3="0.43185"
                        z3="1.87943"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25859"
                        y3="1.90938"
                        z3="1.12745"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.84721"
                        y3="2.60736"
                        z3="-0.31838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33346"
                        y3="-2.54325"
                        z3="0.35634"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.81417"
                        y3="-2.19573"
                        z3="1.33046"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.96284"
                        y3="-2.46768"
                        z3="-0.42328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 12 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</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/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/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-15362.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=000153337-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000153337</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000225 0.000062 0.025201 0.008782</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">-2.483910e-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">1423.2259499412</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="4.948573"
                                 y3="0.451119"
                                 z3="-0.705918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.121483"
                                 y3="-2.050562"
                                 z3="-0.038725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.233675"
                                 y3="1.269697"
                                 z3="0.093158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.940329"
                                 y3="-0.984228"
                                 z3="0.40925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.702606"
                                 y3="-1.829696"
                                 z3="0.082086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.100615"
                                 y3="-0.601364"
                                 z3="0.11865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.050095"
                                 y3="1.398065"
                                 z3="-0.280662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.486638"
                                 y3="0.214943"
                                 z3="0.189607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.122709"
                                 y3="-0.613754"
                                 z3="-0.021698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.487272"
                                 y3="0.630156"
                                 z3="0.735973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.741492"
                                 y3="-0.769172"
                                 z3="-0.621213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.698603"
                                 y3="0.327355"
                                 z3="-0.295399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.43658"
                                 y3="1.709377"
                                 z3="0.975068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.010708"
                                 y3="1.110633"
                                 z3="1.008969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.449771"
                                 y3="-0.53788"
                                 z3="-0.116066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.87892"
                                 y3="0.044009"
                                 z3="-0.084007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.074853"
                                 y3="0.40936"
                                 z3="0.041995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.402766"
                                 y3="1.623043"
                                 z3="-0.201987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.314353"
                                 y3="-2.048267"
                                 z3="0.360895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.658833"
                                 y3="-1.552211"
                                 z3="0.166487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.320051"
                                 y3="0.565098"
                                 z3="1.447058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.815065"
                                 y3="-0.947136"
                                 z3="-1.711161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.579119"
                                 y3="1.038745"
                                 z3="-1.128063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.517577"
                                 y3="2.467465"
                                 z3="0.173546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.642121"
                                 y3="2.223874"
                                 z3="1.930941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.922371"
                                 y3="0.431849"
                                 z3="1.879432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.258588"
                                 y3="1.909377"
                                 z3="1.127447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.847208"
                                 y3="2.607357"
                                 z3="-0.318384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.333464"
                                 y3="-2.543246"
                                 z3="0.356343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.814171"
                                 y3="-2.19573"
                                 z3="1.330458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.962836"
                                 y3="-2.467678"
                                 z3="-0.42328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.833535 0.000000 10.246305 8.070927 0.000000 10.054561 7.155902 2.294808 0.000000 4.883780 1.441037 6.696700 5.715292 0.000000 7.174865 4.466660 3.649327 2.880106 3.060749 0.000000 6.087821 4.691532 4.202209 4.613591 3.690798 2.293634 0.000000 9.480556 6.989414 1.296099 1.300803 5.578563 2.522796 3.664800 0.000000 1.511345 2.463658 9.544763 9.080838 3.631307 6.224919 5.556292 8.651719 0.000000 1.524435 3.658328 9.763147 9.570405 4.560936 6.730378 5.682048 9.000110 1.501427 0.000000 2.523389 1.538071 8.262603 7.753611 2.403414 4.901179 4.380528 7.339739 1.513715 2.616834 0.000000 3.278132 2.428827 7.006815 6.803837 2.405696 3.932939 2.949911 6.205246 2.614744 2.988660 1.547948 0.000000 2.587479 4.110280 8.726076 8.817498 4.560380 6.060817 4.669478 8.101090 2.619399 1.525070 3.028938 2.558248 0.000000 3.465090 3.332130 7.303773 7.284574 3.348997 4.541649 3.333809 6.609775 2.914847 2.537470 2.593300 1.553161 1.546853 0.000000 4.643841 2.255839 5.967635 5.434001 1.331157 2.561951 2.454501 5.002830 3.674933 4.288554 2.358104 1.529828 3.893811 2.533737 0.000000 5.874707 3.659467 4.527426 4.218485 2.457556 1.396465 1.378928 3.622114 5.045080 5.460032 3.749298 2.601653 4.745380 3.268369 1.450876 0.000000 8.058318 5.749751 2.324502 2.357321 4.391375 1.405908 2.276245 1.432733 7.270194 7.597111 5.971487 4.786067 6.705179 5.223960 3.653111 2.229682 0.000000 7.461202 5.830168 2.868102 3.689268 4.652466 2.267618 1.373508 2.545312 6.900550 7.024117 5.688746 4.302181 5.957422 4.605185 3.579656 2.197584 1.408636 0.000000 7.754683 4.453801 4.427529 2.833773 3.037688 1.482530 3.726546 3.141700 6.606056 7.319613 5.306806 4.709365 6.897125 5.394887 3.185772 2.576048 2.592294 3.715262 0.000000 2.204171 2.593957 10.287383 9.619015 3.966844 6.826166 6.441733 9.314666 1.097062 2.261962 2.215811 3.536816 3.575704 3.848776 4.338768 5.768654 7.979546 7.751399 6.993510 0.000000 2.187760 4.390907 10.663519 10.428464 5.377638 7.628341 6.652639 9.893176 2.231718 1.096994 3.564686 4.025862 2.253799 3.382496 5.232547 6.406476 8.513100 7.967465 8.142085 2.561263 0.000000 2.741804 2.120294 8.541202 8.040128 2.908115 5.256584 4.741915 7.634017 2.162258 3.357468 1.106829 2.207985 3.828729 3.504356 2.882089 4.156383 6.293232 6.009092 5.640641 2.700214 4.305363 0.000000 3.446263 3.320336 6.925235 6.997067 3.234299 4.217190 2.785671 6.261654 3.228722 3.478351 2.208296 1.101672 2.884973 2.181363 2.187535 2.849826 4.839898 4.129701 5.187077 4.227712 4.566198 2.410662 0.000000 2.624282 4.733572 8.833206 9.138157 5.137900 6.401938 4.713125 8.315141 3.146143 2.152286 3.421954 2.847569 1.106208 2.193075 4.304347 5.026794 6.907477 5.992039 7.378234 4.178554 2.913717 3.962972 2.737343 0.000000 3.435477 4.945981 9.114146 9.287944 5.337644 6.651720 5.252622 8.552472 3.477916 2.163831 4.035213 3.511501 1.104829 2.179644 4.691335 5.408478 7.209599 6.438248 7.496387 4.290200 2.408553 4.899411 3.875308 1.778563 0.000000 3.980239 3.143459 7.423056 7.159844 3.135740 4.511352 3.799360 6.631588 3.090157 2.815234 2.892514 2.188808 2.177793 1.107365 2.662881 3.442781 5.324371 4.945509 5.138751 3.789314 3.427672 3.948526 3.087259 3.098138 2.484260 0.000000 4.370782 4.217305 6.605182 6.878614 3.922061 4.313437 2.752132 6.062860 3.986215 3.494862 3.525825 2.172763 2.192457 1.103501 2.861744 3.084827 4.712427 3.905752 5.386692 4.946484 4.290072 4.317405 2.438866 2.514840 2.534904 1.785827 0.000000 8.097762 6.816327 2.766573 4.220200 5.696402 3.323295 2.166431 2.944390 7.683965 7.669132 6.536530 5.085601 6.478069 5.253703 4.561087 3.240346 2.238948 1.086255 4.734996 8.595217 8.601844 6.829025 4.765343 6.385300 6.878802 5.684375 4.408533 0.000000 7.039788 3.512189 5.460718 3.929734 2.174845 2.101410 4.002500 4.192602 5.799627 6.640449 4.550629 4.225938 6.420354 4.996022 2.724810 2.663533 3.442257 4.337407 1.098712 6.076662 7.424333 4.902289 4.849460 6.976621 7.068326 4.665989 5.209528 5.410674 0.000000 8.450611 5.124102 4.403873 2.614748 3.749685 2.125945 4.315441 3.148020 7.242325 7.851759 6.058835 5.419825 7.378892 5.857888 3.936269 3.280600 2.917976 4.135296 1.100734 7.590437 8.590770 6.519105 5.983908 7.948262 7.847113 5.444297 5.786232 5.078328 1.806145 0.000000 8.437396 5.115874 4.403566 2.608488 3.754714 2.126086 4.315424 3.145482 7.335070 8.151353 5.955120 5.436688 7.768893 6.292200 3.932479 3.281217 2.916569 4.134809 1.100621 7.699074 9.016768 6.111859 5.781096 8.167471 8.436734 6.129844 6.275650 5.077436 1.807865 1.780914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12N4O4</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="-4.934588"
                                 y3="-0.364945"
                                 z3="-0.81846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.079073"
                                 y3="2.051791"
                                 z3="0.019044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.241992"
                                 y3="-1.342114"
                                 z3="-0.133538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.973222"
                                 y3="0.884794"
                                 z3="0.351009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.662045"
                                 y3="1.808422"
                                 z3="0.115967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.128506"
                                 y3="0.552938"
                                 z3="0.046916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.055761"
                                 y3="-1.400615"
                                 z3="-0.494938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.506275"
                                 y3="-0.290098"
                                 z3="0.044937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.094901"
                                 y3="0.637701"
                                 z3="-0.060972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.469033"
                                 y3="-0.655524"
                                 z3="0.603766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.714716"
                                 y3="0.823609"
                                 z3="-0.654152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.681801"
                                 y3="-0.304476"
                                 z3="-0.416133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.428506"
                                 y3="-1.759968"
                                 z3="0.756557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.996412"
                                 y3="-1.179639"
                                 z3="0.827821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.423373"
                                 y3="0.532513"
                                 z3="-0.179109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.899378"
                                 y3="-0.063344"
                                 z3="-0.197127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.091948"
                                 y3="-0.45891"
                                 z3="-0.109677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.406365"
                                 y3="-1.644285"
                                 z3="-0.440008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.358162"
                                 y3="1.975565"
                                 z3="0.395178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.620526"
                                 y3="1.564814"
                                 z3="0.199266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.298069"
                                 y3="-0.635354"
                                 z3="1.32188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.791083"
                                 y3="1.08303"
                                 z3="-1.727436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.57319"
                                 y3="-0.952988"
                                 z3="-1.300055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.520712"
                                 y3="-2.45537"
                                 z3="-0.098784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.635272"
                                 y3="-2.342199"
                                 z3="1.672473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.89739"
                                 y3="-0.568526"
                                 z3="1.745968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.252062"
                                 y3="-1.992438"
                                 z3="0.882715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.840147"
                                 y3="-2.621562"
                                 z3="-0.631614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.382413"
                                 y3="2.479246"
                                 z3="0.432413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.863588"
                                 y3="2.045378"
                                 z3="1.370517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.007593"
                                 y3="2.445774"
                                 z3="-0.358818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1076837 0.1766689 0.1585106</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= 9591 NPrTT= 49890 LenC2= 8357 LenP2D= 27649.</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= 214 RedAO= T EigKep= 1.17D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 204 204 205 205 205 MxSgAt= 31 MxSgA2= 31.</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">-944.552030684950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.554422092827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002391407877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.481232962105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073189130722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.412493329585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.068739632520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.412555633733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062304148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.346943478029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.065612155704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-937.795716814094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.551226663935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.847713475029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.051996660935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.452660464114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.604946989085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.749949999703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.702710464411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.524476187746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.774526188043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.605992291890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081516104144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.887060765339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281068473450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.910718374722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023657609383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.916233441756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005515067033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.919801288270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003567846515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920150459802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349171532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920297230996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146771194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920334357271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037126275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920362721974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028364703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920375597406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012875432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376625054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001027648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376864350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376917225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376923084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376923524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376923594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.920376923649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-944.920376924</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.408611254526e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.053955464374e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.744948012056e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269755799.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      160204 IEndB=      160204 NGot=  2818572288 MDV=  2553785570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2553785570 LenY=  2553739333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 2818571760 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=269604899.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 1.16D+03 2.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 6.56D+02 7.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 1.91D+00 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 2.20D-03 3.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 4.97D-07 6.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 4.79D-11 1.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 9.43D-15 1.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 with 96 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 176.98 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">278.238 -14.680 158.465 4.685 5.942 94.235</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">567.985 -81.343 415.650 20.412 44.728 172.181</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">PT2029.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 11:35:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.83538 -18.80657 -18.80571 -18.78711 -14.22573 -14.11327 -14.08561 -14.03407 -10.01594 -10.01549 -9.98617 -9.98461 -9.97607 -9.97310 -9.96887 -9.95254 -9.94972 -9.92227 -9.92214 -1.11723 -1.02597 -0.98873 -0.97678 -0.95966 -0.86098 -0.82764 -0.77613 -0.77165 -0.71585 -0.68780 -0.67818 -0.65889 -0.59997 -0.59891 -0.58172 -0.56140 -0.53394 -0.51657 -0.49947 -0.48955 -0.48358 -0.47786 -0.46131 -0.45121 -0.44769 -0.43928 -0.43279 -0.42215 -0.40892 -0.39704 -0.39034 -0.38595 -0.38465 -0.36610 -0.35352 -0.34784 -0.33198 -0.32125 -0.31068 -0.28892 -0.28563 -0.27700 -0.27425 -0.27059 -0.26830 -0.25740 -0.24510 -0.23134 -0.22348</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.14867 -0.10249 -0.01860 -0.01531 0.00166 0.01455 0.01593 0.04458 0.05493 0.06369 0.07679 0.08279 0.09368 0.09928 0.10001 0.10765 0.11464 0.11795 0.12828 0.13236 0.13632 0.14611 0.14900 0.15918 0.16136 0.17042 0.17752 0.19614 0.19868 0.19944 0.20666 0.20756 0.22383 0.24056 0.24542 0.26042 0.26219 0.27091 0.27374 0.27665 0.27892 0.29104 0.29659 0.30404 0.31135 0.32162 0.32762 0.33622 0.34040 0.34404 0.36029 0.36419 0.36859 0.37915 0.38980 0.40027 0.40384 0.41631 0.42143 0.42267 0.43781 0.45571 0.45980 0.47052 0.47252 0.48311 0.50106 0.51375 0.52628 0.54094 0.54418 0.55569 0.57382 0.58173 0.59955 0.61141 0.62220 0.63774 0.64722 0.66518 0.68289 0.68748 0.70090 0.71815 0.73875 0.78065 0.79050 0.80693 0.81601 0.82341 0.85090 0.85520 0.87535 0.88530 0.89681 0.91390 0.92144 0.94457 0.94809 0.97194 0.98667 1.00017 1.01431 1.02463 1.05674 1.07947 1.09702 1.09960 1.12341 1.15764 1.16060 1.18874 1.20187 1.23844 1.28592 1.30752 1.34616 1.37145 1.39266 1.44419 1.45487 1.51760 1.56190 1.62278 1.72586 1.75174 22.32798 22.38396 22.42884 22.53367 22.54097 22.56843 22.59058 22.60806 22.64703 22.65597 22.67737 31.32394 31.43488 31.46846 31.53628 41.44522 41.47411 41.48742 41.54277</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.295488 -0.207662 -0.203666 -0.217100 -0.040222 -0.182390 -0.083130 0.042742 -0.128565 -0.080650 -0.143427 -0.212825 -0.462267 -0.460736 0.084137 0.156395 0.310900 -0.362736 -0.644239 0.257667 0.237738 0.263264 0.296794 0.241237 0.226419 0.228773 0.259000 0.293787 0.302270 0.261779 0.262200</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.295488 -0.207662 -0.203666 -0.217100 -0.040222 -0.182390 -0.083130 0.042742 0.129102 0.157087 0.119838 0.083970 0.005389 0.027037 0.084137 0.156395 0.310900 -0.068949 0.182011</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">-1.37171175e+00 -1.53700372e-01 5.36493581e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78237631e+02 -1.46797889e+01 1.58464932e+02 4.68513023e+00 5.94160299e+00 9.42345661e+01</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">-9.3533 -4.5667 -2.1941 0.0002 0.0003 0.0009 31.8713 43.2426 57.6897</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">31.8552 43.2304 57.6891 67.0209 89.7540 143.7279 151.6742 167.7868 202.1879 215.9257 245.1817 252.5528 274.7194 329.6888 342.2939 357.5800 396.6548 407.5819 447.5915 469.5744 500.0568 579.0679 592.3310 603.0681 676.5157 688.5642 700.7963 704.3810 711.5375 729.9085 750.9056 763.6492 782.9756 812.4283 867.1623 879.4895 880.6105 905.5898 915.7371 959.7629 969.2736 1022.2376 1030.3984 1054.2321 1060.9504 1109.3577 1115.9501 1126.6472 1135.1432 1156.6948 1183.6697 1190.4514 1206.6854 1220.6351 1230.9336 1246.7631 1265.0843 1300.2851 1306.4116 1320.6952 1323.3773 1335.4501 1341.7158 1352.8116 1355.5019 1381.7042 1406.0038 1431.4283 1458.2528 1463.5018 1473.5672 1477.4936 1481.6311 1483.8990 1549.4543 2996.1969 3004.0133 3012.1230 3020.2770 3062.1815 3065.8775 3081.6769 3104.9105 3120.3419 3122.3992 3136.5171 3254.7131</array>
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                        <array dataType="xsd:double" id="a1.46" size="3">0.000064293 0.000003520 0.000013602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000024084 0.000071821 -0.000044620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000037057 0.000030935 0.000002626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000040788 -0.000054646 -0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000004778 -0.000017063 -0.000013903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000002878 0.000015041 0.000002121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000005884 0.000012004 -0.000008177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000041895 -0.000024755 -0.000022987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000050727 0.000068425 0.000003993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000006053 -0.000019396 0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000005764 0.000016122 0.000040821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000016619 0.000026310 0.000045400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000007830 0.000004107 0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000009155 0.000034249 -0.000006620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000013338 0.000016136 -0.000009961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000025983 0.000027086 -0.000004492</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.121483"
                        y3="-2.050562"
                        z3="-0.038725"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.233675"
                        y3="1.269697"
                        z3="0.093158"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.940329"
                        y3="-0.984228"
                        z3="0.40925"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.702606"
                        y3="-1.829696"
                        z3="0.082086"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.100615"
                        y3="-0.601364"
                        z3="0.11865"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.050095"
                        y3="1.398065"
                        z3="-0.280662"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.486638"
                        y3="0.214943"
                        z3="0.189607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.122709"
                        y3="-0.613754"
                        z3="-0.021698"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.487272"
                        y3="0.630156"
                        z3="0.735973"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.741492"
                        y3="-0.769172"
                        z3="-0.621213"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.698603"
                        y3="0.327355"
                        z3="-0.295399"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43658"
                        y3="1.709377"
                        z3="0.975068"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.010708"
                        y3="1.110633"
                        z3="1.008969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.449771"
                        y3="-0.53788"
                        z3="-0.116066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87892"
                        y3="0.044009"
                        z3="-0.084007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.074853"
                        y3="0.40936"
                        z3="0.041995"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.402766"
                        y3="1.623043"
                        z3="-0.201987"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.314353"
                        y3="-2.048267"
                        z3="0.360895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.658833"
                        y3="-1.552211"
                        z3="0.166487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.320051"
                        y3="0.565098"
                        z3="1.447058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.815065"
                        y3="-0.947136"
                        z3="-1.711161"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.579119"
                        y3="1.038745"
                        z3="-1.128063"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.517577"
                        y3="2.467465"
                        z3="0.173546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.642121"
                        y3="2.223874"
                        z3="1.930941"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.922371"
                        y3="0.431849"
                        z3="1.879432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.258588"
                        y3="1.909377"
                        z3="1.127447"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.847208"
                        y3="2.607357"
                        z3="-0.318384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.333464"
                        y3="-2.543246"
                        z3="0.356343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.814171"
                        y3="-2.19573"
                        z3="1.330458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.962836"
                        y3="-2.467678"
                        z3="-0.42328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N4O4/c1-14-7(15(16)17)4-12-11(14)8-5-2-3-6-10(18-6)9(5)19-13-8/h4-6,9-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,13,18,12,10,17,15,11,9,16,7,5,6,8,3,4,1,2/E:(16,17)/CRV:4.3,7.3,8.3,11.3,12.2,13.2,16.1,17.1/rA:31OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;;;s3s4;s1;s1s9;s2s9;s11;s10;s12s13;s5s12;s6s7s15;s6s8;s7s17;s6;s9;s10;s11;s12;s13;s13;s14;s14;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
