<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221600</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.14609"
                        y3="0.70401"
                        z3="-0.16572"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.84151"
                        y3="0.69364"
                        z3="0.04942"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.42724"
                        y3="-0.53385"
                        z3="-0.18675"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.64534"
                        y3="1.48783"
                        z3="-0.2935"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.54696"
                        y3="0.84059"
                        z3="-0.03062"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.38613"
                        y3="0.1806"
                        z3="-0.02363"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.68726"
                        y3="-1.30374"
                        z3="0.14187"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.51777"
                        y3="0.28122"
                        z3="-0.21143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96238"
                        y3="-0.04118"
                        z3="-0.0810"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23985"
                        y3="-1.39618"
                        z3="-0.00182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.17293"
                        y3="-0.25851"
                        z3="-0.13502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65975"
                        y3="-1.53668"
                        z3="-0.0364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.22459"
                        y3="0.78961"
                        z3="-0.09835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79254"
                        y3="0.07107"
                        z3="0.05705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.66423"
                        y3="2.32005"
                        z3="-0.12257"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91285"
                        y3="-2.12373"
                        z3="0.23212"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.52426"
                        y3="-2.19473"
                        z3="0.07204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2196"
                        y3="-2.45825"
                        z3="0.00602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.03863"
                        y3="1.87087"
                        z3="-0.17377"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.22799"
                        y3="2.69359"
                        z3="-1.06381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7356"
                        y3="2.61444"
                        z3="-0.10851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.17263"
                        y3="2.80976"
                        z3="0.73433"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.79229"
                        y3="-1.78664"
                        z3="0.14528"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.91918"
                        y3="-2.7033"
                        z3="1.17148"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.82203"
                        y3="-1.48843"
                        z3="0.21909"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9741"
                        y3="-2.81874"
                        z3="-0.62319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C8H10N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</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/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/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-9437.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=000221600.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221600</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 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="26">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 11 14 8 8 6 14 15 13 14 16 23 11 10 13 12 17 12 18 19 20 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4013 1.4078 1.2198 1.2215 1.2161 1.3354 1.4667 1.4869 1.3136 1.3814 1.4774 1.0169 1.4511 1.3854 1.4489 1.4272 1.0748 1.3809 1.0791 1.0997 1.1026 1.1112 1.1026 1.1038 1.1092 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 6 6 14 5 14 14 16 3 3 4 1 1 10 9 9 12 1 1 8 10 10 11 6 6 9 2 2 5 5 5 5 20 20 21 7 7 7 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 14 15 15 13 16 23 23 4 11 11 10 13 13 12 17 17 8 12 12 11 18 18 9 19 19 5 7 7 20 21 22 21 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">104.551 118.5949 124.0998 117.3053 122.631 119.5312 122.6737 117.7951 125.8254 116.1529 118.0217 110.7558 112.7281 136.5161 107.1071 126.6735 126.2195 114.8686 111.3065 133.8249 106.2797 126.816 126.9043 117.2484 127.5343 115.2174 117.5241 125.0192 117.4567 111.0176 109.8073 111.019 107.6089 109.667 107.6005 110.376 111.1836 110.3762 107.8197 109.1793 107.8211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">11 11 9 9 14 15 6 6 15 15 6 6 6 14 14 14 5 5 16 16 23 23 14 14 14 23 23 23 3 3 4 4 1 1 13 13 1 1 10 10 9 9 17 17 1 1 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 9 11 11 6 6 14 14 14 14 15 15 15 15 15 15 13 13 14 14 14 14 16 16 16 16 16 16 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">10 13 8 12 13 13 2 7 2 7 20 21 22 20 21 22 9 19 2 5 2 5 24 25 26 24 25 26 1 12 1 12 12 17 12 17 6 19 6 19 11 18 11 18 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">0.0009 179.9952 -179.999 0.0018 179.9983 -0.0141 -179.9799 0.0229 0.0317 -179.9655 -61.139 179.99 61.1285 118.8488 -0.0223 -118.8838 -179.9929 0.009 0.0016 179.9986 -179.9999 -0.003 119.5896 -0.0175 -119.6264 -60.4089 179.984 60.3751 179.9953 -0.0057 -0.0007 179.9983 -0.0032 -179.9925 -179.9955 0.0152 -179.976 0.0224 0.0162 -179.9854 0.0041 179.9989 179.9935 -0.0117 -0.0037 -179.9985 179.9973 0.0025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 35346 LenC2= 5738 LenP2D= 18969.</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= 180 RedAO= T EigKep= 2.02D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 9 out of a maximum of 125</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="72">0.00542 0.00668 0.00811 0.00897 0.01015 0.01145 0.01439 0.01643 0.01773 0.01850 0.01936 0.01961 0.01963 0.02093 0.02138 0.02152 0.02828 0.04444 0.07103 0.07179 0.07526 0.07636 0.08078 0.13029 0.14724 0.15988 0.16000 0.16000 0.16000 0.16020 0.16025 0.16060 0.16343 0.21152 0.21965 0.22142 0.22739 0.24790 0.24836 0.24934 0.25000 0.25000 0.25128 0.25710 0.28853 0.32442 0.32680 0.32803 0.33266 0.33268 0.33326 0.33396 0.33495 0.33858 0.34271 0.35280 0.36186 0.36661 0.37105 0.39603 0.40009 0.44061 0.44224 0.45806 0.47591 0.48323 0.50480 0.57475 0.64125 0.70991 0.91867 0.95940</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42778280D-06.</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">0.00190323 0.00000404 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.67091 2.64546 2.38836 2.46015 2.44548 2.57843 2.74601 2.78016 2.50777 2.58928 2.76711 1.93363 2.70238 2.65780 2.72214 2.69844 2.05393 2.63515 2.05373 2.07728 2.09070 2.07790 2.09075 2.08932 2.08126 2.08928 1.84666 2.04136 2.16561 2.07621 2.09772 2.12662 2.03245 2.12412 2.18434 2.02318 2.07566 1.90848 2.00760 2.36710 1.87497 2.18775 2.22047 2.06271 1.93685 2.28362 1.85781 2.23770 2.18767 2.08147 2.17407 2.02765 2.09214 2.20502 1.98601 1.93357 1.86424 1.93411 1.91167 1.90838 1.91134 1.93972 1.88857 1.93944 1.89748 1.90017 1.89755 -0.00007 3.14074 -3.14113 -0.00002 3.14035 -0.00131 -3.14149 -0.00610 0.00017 3.13556 -1.05912 -3.13999 1.06241 2.08240 0.00153 -2.07925 3.13954 -0.00157 -0.00389 -3.13880 3.13882 0.00391 2.08145 -0.00070 -2.08277 -1.06131 3.13972 1.05765 -3.14013 0.00205 -0.00079 3.14139 0.00013 3.14090 -3.14044 0.00032 3.13976 -0.00228 -0.00290 3.13825 -0.00014 3.14120 -3.14088 0.00046 0.00010 -3.14125 3.14113 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00002 0.00003 0.00012 0.00016 0.00018 -0.00002 0.00013 0.00007 -0.00003 -0.00009 -0.00003 0.00008 0.00002 -0.00002 0.00000 0.00014 -0.00002 -0.00011 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00013 0.00001 -0.00009 0.00008 -0.00016 0.00002 -0.00009 0.00007 0.00001 0.00000 -0.00001 -0.00011 0.00013 -0.00002 0.00003 -0.00003 0.00001 0.00006 -0.00008 0.00002 0.00003 0.00001 -0.00004 0.00005 -0.00006 0.00000 0.00003 -0.00010 0.00007 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00016 0.00013 -0.00015 0.00014 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00014 -0.00017 0.00016 -0.00016 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00011 -0.00011 0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">0.00039 -0.00030 0.00040 0.00028 0.00018 0.00022 0.00027 0.00002 0.00004 -0.00010 -0.00018 0.00032 -0.00020 -0.00019 -0.00007 0.00031 -0.00009 -0.00022 -0.00012 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00024 0.00004 -0.00018 0.00014 -0.00021 -0.00008 -0.00051 0.00059 -0.00002 0.00007 -0.00004 -0.00031 0.00018 0.00013 0.00011 0.00003 -0.00013 0.00013 -0.00004 -0.00009 0.00001 -0.00020 0.00020 0.00021 -0.00034 0.00012 -0.00013 -0.00029 0.00043 0.00003 -0.00015 -0.00006 0.00019 -0.00014 0.00014 -0.00004 0.00005 0.00010 -0.00003 -0.00008 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00014 -0.00037 -0.00338 0.00216 -0.00290 0.00265 0.00036 0.00020 0.00016 -0.00016 -0.00032 -0.00037 0.00016 0.00011 0.00276 -0.00321 0.00301 -0.00296 0.00025 0.00028 0.00020 -0.00001 0.00002 -0.00006 -0.00090 -0.00088 0.00082 0.00084 -0.00001 0.00001 -0.00002 0.00000 0.00006 0.00011 0.00008 0.00012 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00025 0.00024 -0.00017 -0.00002 0.00006 -0.00017 -0.00012 0.00014 -0.00006 -0.00008 0.00006 -0.00014 0.00020 0.00016 0.00000 -0.00005 0.00006 0.00003 0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00018 0.00004 0.00014 -0.00035 0.00020 -0.00009 -0.00011 0.00002 -0.00006 0.00004 0.00000 0.00014 -0.00015 0.00000 -0.00012 0.00012 0.00004 -0.00010 0.00006 0.00003 0.00021 -0.00024 -0.00002 0.00006 -0.00005 0.00018 0.00009 -0.00028 0.00004 0.00019 0.00000 -0.00006 -0.00012 -0.00005 -0.00010 -0.00001 -0.00011 0.00009 0.00005 0.00010 -0.00002 -0.00003 0.00002 0.00002 -0.00013 -0.00008 0.00000 0.00028 -0.00004 0.00023 0.00000 -0.00006 -0.00012 0.00005 -0.00001 -0.00007 0.00004 -0.00011 0.00012 -0.00018 0.00019 -0.00011 -0.00001 -0.00006 -0.00011 -0.00009 -0.00013 -0.00018 -0.00016 -0.00015 0.00017 0.00017 0.00002 -0.00001 0.00003 0.00000 -0.00017 -0.00003 -0.00019 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00014 -0.00006 0.00023 0.00026 0.00024 0.00005 0.00016 0.00016 -0.00002 -0.00018 -0.00011 0.00018 -0.00001 -0.00003 -0.00007 0.00026 -0.00002 -0.00019 -0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00004 0.00007 -0.00003 0.00031 -0.00014 -0.00014 0.00028 -0.00056 0.00012 -0.00060 0.00049 0.00000 0.00001 -0.00001 -0.00031 0.00033 -0.00002 0.00010 -0.00009 -0.00001 0.00017 -0.00014 -0.00003 0.00004 0.00001 -0.00004 0.00020 -0.00027 0.00008 0.00005 -0.00020 0.00016 0.00007 0.00004 -0.00006 0.00013 -0.00026 0.00009 -0.00014 0.00004 -0.00001 0.00006 -0.00003 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00045 -0.00338 0.00244 -0.00294 0.00288 0.00036 0.00014 0.00004 -0.00012 -0.00034 -0.00044 0.00021 0.00000 0.00288 -0.00339 0.00319 -0.00307 0.00024 0.00023 0.00010 -0.00009 -0.00011 -0.00024 -0.00105 -0.00103 0.00099 0.00101 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00008 -0.00011 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.67105 2.64540 2.38860 2.46041 2.44572 2.57848 2.74617 2.78032 2.50775 2.58910 2.76699 1.93381 2.70237 2.65776 2.72207 2.69870 2.05391 2.63495 2.05367 2.07733 2.09071 2.07791 2.09074 2.08929 2.08133 2.08924 1.84697 2.04122 2.16547 2.07649 2.09716 2.12674 2.03185 2.12460 2.18434 2.02319 2.07565 1.90817 2.00793 2.36709 1.87507 2.18766 2.22046 2.06288 1.93672 2.28359 1.85785 2.23771 2.18763 2.08166 2.17380 2.02773 2.09219 2.20483 1.98617 1.93364 1.86428 1.93405 1.91180 1.90812 1.91143 1.93958 1.88862 1.93943 1.89754 1.90014 1.89764 -0.00007 3.14074 -3.14112 -0.00003 3.14037 -0.00176 3.13832 -0.00367 -0.00277 3.13843 -1.05876 -3.13985 1.06245 2.08229 0.00119 -2.07969 3.13975 -0.00157 -0.00101 3.14100 -3.14118 0.00083 2.08169 -0.00047 -2.08268 -1.06140 3.13962 1.05741 -3.14119 0.00102 0.00020 -3.14078 0.00014 3.14090 -3.14044 0.00032 3.13965 -0.00220 -0.00301 3.13833 -0.00015 3.14120 -3.14089 0.00046 0.00011 -3.14125 3.14112 -0.00024</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">0.000176 0.000067 0.007112 0.001902</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">-2.427622e-06</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 11 14 8 8 6 14 15 13 14 16 23 11 10 13 12 17 12 18 19 20 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4134 1.3999 1.2639 1.3019 1.2941 1.3644 1.4531 1.4712 1.3271 1.3702 1.4643 1.0232 1.43 1.4064 1.4405 1.428 1.0869 1.3945 1.0868 1.0992 1.1063 1.0996 1.1064 1.1056 1.1014 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 6 6 14 5 14 14 16 3 3 4 1 1 10 9 9 12 1 1 8 10 10 11 6 6 9 2 2 5 5 5 5 20 20 21 7 7 7 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 14 15 15 13 16 23 23 4 11 11 10 13 13 12 17 17 8 12 12 11 18 18 9 19 19 5 7 7 20 21 22 21 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">105.806 116.9614 124.0804 118.9582 120.1904 121.8462 116.4509 121.7029 125.1535 115.9197 118.9267 109.3479 115.027 135.6251 107.4276 125.3487 127.2236 118.1847 110.9736 130.8416 106.4448 128.2108 125.3443 119.2592 124.565 116.1757 119.8707 126.3384 113.7898 110.7853 106.8134 110.8162 109.5304 109.3423 109.5116 111.1378 108.2073 111.1217 108.7178 108.872 108.7218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">11 11 9 9 14 15 6 6 15 15 6 6 6 14 14 14 5 5 16 16 23 23 14 14 14 23 23 23 3 3 4 4 1 1 13 13 1 1 10 10 9 9 17 17 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 11 11 6 6 14 14 14 14 15 15 15 15 15 15 13 13 14 14 14 14 16 16 16 16 16 16 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">10 13 8 12 13 13 2 7 2 7 20 21 22 20 21 22 9 19 2 5 2 5 24 25 26 24 25 26 1 12 1 12 12 17 12 17 6 19 6 19 11 18 11 18 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.004 179.951 -179.9737 -0.0012 179.9291 -0.0749 180.0059 -0.3497 0.0097 179.6541 -60.6831 -179.9084 60.8718 119.3128 0.0875 -119.1323 179.8825 -0.0897 -0.2227 180.1601 -180.159 0.2238 119.2585 -0.0401 -119.3341 -60.8084 179.8929 60.5989 -179.9164 0.1177 -0.0454 -180.0114 0.0076 179.96 -179.9341 0.0184 179.8948 -0.1307 -0.166 179.8085 -0.0081 179.9776 -179.9594 0.0263 0.0058 -179.9804 179.9737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.146086"
                                 y3="0.704007"
                                 z3="-0.165721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.841506"
                                 y3="0.693638"
                                 z3="0.049424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.427238"
                                 y3="-0.533847"
                                 z3="-0.18675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.64534"
                                 y3="1.487828"
                                 z3="-0.293495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.546961"
                                 y3="0.840591"
                                 z3="-0.030616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.386128"
                                 y3="0.180602"
                                 z3="-0.023626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.687257"
                                 y3="-1.303741"
                                 z3="0.141869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.517773"
                                 y3="0.281221"
                                 z3="-0.211425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.962375"
                                 y3="-0.04118"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.239852"
                                 y3="-1.396179"
                                 z3="-0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.172926"
                                 y3="-0.258513"
                                 z3="-0.135022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.659747"
                                 y3="-1.536684"
                                 z3="-0.036402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.224585"
                                 y3="0.789608"
                                 z3="-0.098347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.792543"
                                 y3="0.071065"
                                 z3="0.057046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.664229"
                                 y3="2.32005"
                                 z3="-0.122572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.912847"
                                 y3="-2.123734"
                                 z3="0.232116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.524261"
                                 y3="-2.194727"
                                 z3="0.072043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.219599"
                                 y3="-2.458246"
                                 z3="0.006016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.038627"
                                 y3="1.870867"
                                 z3="-0.173774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.22799"
                                 y3="2.693586"
                                 z3="-1.063813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.735597"
                                 y3="2.614435"
                                 z3="-0.108512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.17263"
                                 y3="2.809762"
                                 z3="0.734327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.792289"
                                 y3="-1.78664"
                                 z3="0.145279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.919178"
                                 y3="-2.703301"
                                 z3="1.17148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.822034"
                                 y3="-1.488433"
                                 z3="0.219088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.974096"
                                 y3="-2.818737"
                                 z3="-0.62319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.990911 0.000000 3.506948 10.344545 0.000000 2.622398 9.526205 2.170237 0.000000 4.696978 2.300639 8.093288 7.226148 0.000000 3.573609 3.494021 6.852664 6.177400 1.335353 0.000000 6.176856 2.308757 9.152855 8.798555 2.434787 2.743330 0.000000 2.409510 9.371992 1.221504 1.216104 7.089150 5.907744 8.364176 0.000000 1.401304 5.851667 4.493207 3.993401 3.618770 2.359649 4.823153 3.572367 0.000000 2.293230 6.430620 4.279254 4.472127 4.398173 3.063084 4.930070 3.688139 1.385383 0.000000 1.407760 8.072901 2.271653 2.289721 5.825465 4.581507 6.944874 1.451125 2.221866 2.246954 0.000000 2.302448 7.826270 2.947421 3.627168 5.723747 4.395263 6.353779 2.605316 2.262652 1.427249 1.380869 0.000000 2.373173 4.620282 5.805381 4.923593 2.323923 1.313641 4.053383 4.770870 1.448925 2.632785 3.555697 3.706055 0.000000 5.976417 1.219827 9.242820 8.563175 1.466741 2.410257 1.381438 8.317307 4.758246 5.242258 6.975906 6.650236 3.642908 0.000000 5.074701 2.723111 8.580250 7.358778 1.486945 2.494107 3.774702 7.466316 4.327747 5.391362 6.381342 6.574690 2.880053 2.522556 0.000000 7.614652 2.824190 10.469983 10.231255 3.801798 4.220559 1.477364 9.742542 6.241258 6.199981 8.306236 7.600060 5.529608 2.470399 4.992925 0.000000 3.330091 6.093818 5.183115 5.538783 4.319271 3.049742 4.305301 4.707315 2.202982 1.074805 3.287435 2.237204 3.081568 4.875329 5.530602 5.439927 0.000000 3.343915 8.655499 2.934986 4.206417 6.643559 5.308212 7.003999 3.039279 3.308299 2.246652 2.204744 1.079125 4.735172 7.454539 7.580770 8.142463 2.708994 0.000000 2.476812 4.950084 5.971474 4.701127 2.715456 2.166864 4.846676 4.825886 2.160217 3.512501 3.853548 4.348735 1.099723 4.169466 2.664240 6.315030 4.111730 5.421216 0.000000 4.888510 3.474126 8.353926 7.020677 2.145420 2.847070 4.422867 7.214665 4.315472 5.466254 6.224744 6.545283 2.927608 3.252963 1.102619 5.665197 5.723693 7.573779 2.502468 0.000000 6.184432 2.222035 9.688929 8.458343 2.136690 3.383896 3.926465 8.577447 5.396665 6.391518 7.482127 7.624789 3.956931 2.549389 1.111166 4.894098 6.427054 8.609295 3.771570 1.786545 0.000000 4.888312 3.474187 8.353807 7.020587 2.145436 2.847027 4.423348 7.214531 4.315192 5.465976 6.224552 6.545035 2.927328 3.253197 1.102617 5.665720 5.723351 7.573538 2.502027 1.802739 1.786448 0.000000 5.539638 3.218735 8.321079 8.138365 2.644517 2.424017 1.016942 7.605281 4.146726 4.053672 6.164214 5.460786 3.645478 2.111720 4.117408 2.148939 3.342365 6.050888 4.589314 4.674694 4.508182 4.675240 0.000000 7.957123 3.578301 10.658313 10.544748 4.430758 4.714617 2.129905 9.993790 6.576341 6.404596 8.553717 7.762737 5.987660 3.195055 5.656273 1.103786 5.576597 8.225451 6.822939 6.431595 5.596209 6.174827 2.533182 0.000000 8.273198 2.398261 11.296993 10.894347 4.026513 4.745719 2.144142 10.498982 6.943544 7.065943 9.085560 8.485765 6.051584 2.564591 4.959134 1.109233 6.387169 9.095992 6.699779 5.661472 4.614549 5.661987 3.045280 1.788324 0.000000 7.957135 3.578654 10.658281 10.544608 4.430893 4.714767 2.129902 9.993741 6.576510 6.404914 8.553772 7.762959 5.987777 3.195269 5.656256 1.103779 5.577156 8.225721 6.822992 6.174217 5.596260 6.432034 2.532992 1.799217 1.788334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5321583 0.1820962 0.1630964</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.09385 -14.07044 -14.04148 -10.04532 -10.01469 -9.99940 -9.96544 -9.95108 -9.94750 -9.94062 -9.93808 -1.17412 -1.06130 -1.01144 -1.00231 -0.96812 -0.86005 -0.80668 -0.77976 -0.75845 -0.69538 -0.67406 -0.63613 -0.60148 -0.57630 -0.54857 -0.53257 -0.50766 -0.50614 -0.49686 -0.48251 -0.45936 -0.45304 -0.44301 -0.42729 -0.42717 -0.41085 -0.40853 -0.39982 -0.38874 -0.37162 -0.36489 -0.36238 -0.35744 -0.35337 -0.28876 -0.27163 -0.26976 -0.26894 -0.25987 -0.24151 -0.24077 -0.23258 -0.20818</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.12505 -0.08584 -0.01707 -0.00031 0.02858 0.04390 0.04602 0.05780 0.07892 0.08574 0.09083 0.10028 0.11430 0.11807 0.12360 0.13250 0.13553 0.14558 0.15255 0.16494 0.16512 0.17840 0.18057 0.20328 0.20768 0.22243 0.23116 0.23446 0.24487 0.24605 0.26206 0.27144 0.28915 0.28943 0.29417 0.30809 0.31326 0.31761 0.32828 0.33914 0.34873 0.35045 0.35735 0.36627 0.37640 0.38991 0.40160 0.41202 0.41309 0.43922 0.46485 0.47913 0.49973 0.50002 0.51511 0.53353 0.54869 0.55744 0.56366 0.56797 0.58446 0.59673 0.60611 0.61933 0.63308 0.65142 0.67008 0.70757 0.72314 0.72913 0.75205 0.76888 0.77534 0.78985 0.81387 0.82646 0.84554 0.86025 0.87284 0.88323 0.90296 0.90993 0.93052 0.95798 0.97391 1.00177 1.03628 1.05107 1.06071 1.07170 1.09578 1.11362 1.15831 1.17493 1.20610 1.23279 1.29656 1.31803 1.35387 1.36040 1.52235 1.59872 1.64589 1.72505 1.80505 22.27786 22.34903 22.39929 22.51817 22.53633 22.54399 22.63169 22.70371 31.32028 31.37969 31.45578 31.52872 41.47355 41.49194 41.53283 41.59629</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">1.13242 0.85919 0.96319 0.89320 0.99434 1.19383 1.22647 0.18557 0.33623 0.44542 1.13242 0.85928 0.96867 0.83396 1.12036 1.22939 1.07008 0.27334 0.38653 0.39141 1.13260 0.85893 0.98190 0.90946 1.11908 1.16460 1.06523 0.28590 0.31610 0.36138 1.13261 0.85890 0.98381 0.90778 1.37145 0.92445 1.05159 0.42523 0.16586 0.35338 1.15925 0.83103 0.82959 0.72322 0.91948 0.94978 1.17935 0.06301 0.10865 0.41084 1.15972 0.83033 0.88793 0.73794 0.89074 1.16517 0.86733 -0.09772 0.26605 0.27629 1.15909 0.83131 0.82082 0.68934 0.98196 0.94265 1.19887 0.15038 0.11479 0.49245 1.15945 0.83060 0.89905 0.53845 1.01134 0.98184 1.00742 0.15927 0.05583 0.29127 1.17447 0.81390 0.78238 0.34182 0.79801 0.89602 0.83690 -0.14538 -0.07119 0.19774 1.17429 0.81421 0.75234 0.50041 0.91351 0.92398 0.81795 0.10774 0.08910 0.24548 1.17434 0.81409 0.77743 0.26367 0.75259 0.85112 0.93821 -0.04332 0.03178 0.21215 1.17435 0.81418 0.75854 0.49857 0.91603 0.94232 0.77413 0.06458 0.14319 0.22532 1.17424 0.81422 0.75519 0.53678 0.86239 0.94514 0.83431 -0.00491 0.21319 0.24816 1.17445 0.81448 0.79616 0.09683 0.85231 0.86637 0.79263 0.05986 0.05457 0.14896 1.17421 0.81441 0.73131 0.72155 0.99463 0.75024 0.95319 0.24058 0.07934 0.19811 1.17425 0.81445 0.73126 0.70134 0.83012 0.90430 0.95063 0.12996 0.16958 0.20103 0.51348 0.20886 0.50886 0.19970 0.50765 0.23541 0.50938 0.24637 0.49518 0.20890 0.50938 0.24635 0.48768 0.17585 0.51193 0.25612 0.50084 0.22353 0.51194 0.25613</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9956 -3.0405 0.3489</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8586</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.8041 -80.0887 -92.6094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2839 -1.5003 -0.6470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.9700 21.7453 9.2247 -0.2839 -1.5003 -0.6470</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.1602 -13.1144 13.2340 35.1628 -80.1793 16.7160 -11.8604 3.8444 6.8331 -5.6510</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8147.6640 -869.0871 -111.5807 -162.8937 -144.9743 114.7652 26.4285 -98.3733 28.0125 -1203.3394 -1099.6255 -177.0026 5.4961 -39.0548 14.5976</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="-2.12247"
                                 y3="0.706254"
                                 z3="-0.159766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.962028"
                                 y3="0.741633"
                                 z3="0.043942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.431398"
                                 y3="-0.676195"
                                 z3="-0.174006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.716592"
                                 y3="1.511654"
                                 z3="-0.283045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.613177"
                                 y3="0.865129"
                                 z3="-0.033298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.458597"
                                 y3="0.138149"
                                 z3="-0.020861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.690596"
                                 y3="-1.233526"
                                 z3="0.140276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.504574"
                                 y3="0.2376"
                                 z3="-0.202376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.922695"
                                 y3="-0.036715"
                                 z3="-0.081061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227564"
                                 y3="-1.407843"
                                 z3="-0.009293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.157097"
                                 y3="-0.236446"
                                 z3="-0.134582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.649683"
                                 y3="-1.532124"
                                 z3="-0.043645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.283544"
                                 y3="0.750598"
                                 z3="-0.09322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.859807"
                                 y3="0.123232"
                                 z3="0.050869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.662437"
                                 y3="2.332592"
                                 z3="-0.125732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.828999"
                                 y3="-2.14939"
                                 z3="0.237114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.498796"
                                 y3="-2.21135"
                                 z3="0.058614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.246211"
                                 y3="-2.439861"
                                 z3="-0.008032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.151152"
                                 y3="1.839543"
                                 z3="-0.164073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.196181"
                                 y3="2.682624"
                                 z3="-1.065994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.724661"
                                 y3="2.616527"
                                 z3="-0.114236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.146115"
                                 y3="2.798305"
                                 z3="0.734846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.725624"
                                 y3="-1.573829"
                                 z3="0.134812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.796173"
                                 y3="-2.72809"
                                 z3="1.178618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.753877"
                                 y3="-1.551599"
                                 z3="0.221752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.84741"
                                 y3="-2.853573"
                                 z3="-0.61502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.087514 0.000000 3.586137 10.491951 0.000000 2.719069 9.714707 2.304240 0.000000 4.739999 2.353363 8.192110 7.362465 0.000000 3.628508 3.555618 6.939642 6.331525 1.364445 0.000000 6.135511 2.350972 9.144406 8.854153 2.365441 2.624744 0.000000 2.428142 9.483210 1.301856 1.294092 7.147361 5.966761 8.333213 0.000000 1.413385 5.937290 4.554775 4.102670 3.649383 2.388462 4.771143 3.594415 0.000000 2.300631 6.552414 4.270206 4.557600 4.462989 3.099304 4.923521 3.671996 1.406445 0.000000 1.399918 8.179773 2.316761 2.347322 5.875354 4.632265 6.925360 1.430039 2.243949 2.260744 0.000000 2.302558 7.944544 2.913339 3.687005 5.783133 4.434895 6.349971 2.568606 2.284761 1.427953 1.394460 0.000000 2.407342 4.680502 5.890911 5.061284 2.333216 1.327056 3.949591 4.816758 1.440494 2.636164 3.579661 3.717136 0.000000 6.014309 1.263866 9.328244 8.694471 1.453128 2.402328 1.370189 8.368995 4.786994 5.313111 7.028563 6.717335 3.633731 0.000000 5.053857 2.801438 8.635120 7.426221 1.471196 2.505156 3.720896 7.467323 4.297533 5.397826 6.361368 6.569733 2.857078 2.519157 0.000000 7.525632 2.900522 10.373769 10.236803 3.751042 4.081544 1.464291 9.643986 6.135684 6.106764 8.220416 7.509363 5.401872 2.477667 4.991374 0.000000 3.346104 6.208133 5.171206 5.636248 4.376934 3.059060 4.302769 4.702310 2.219963 1.086893 3.317247 2.257901 3.067286 4.944467 5.538482 5.331145 0.000000 3.344227 8.803396 2.813025 4.225178 6.727260 5.364841 7.042480 2.964801 3.343526 2.267156 2.208845 1.086784 4.758724 7.554363 7.596202 8.084151 2.757706 0.000000 2.540417 4.938947 6.123226 4.880225 2.651066 2.150502 4.697237 4.923766 2.163419 3.531335 3.905779 4.384896 1.099249 4.092192 2.559516 6.160746 4.108741 5.466234 0.000000 4.835083 3.556587 8.381961 7.054829 2.131580 2.847926 4.361718 7.184991 4.253503 5.437882 6.168150 6.503206 2.887420 3.250464 1.106350 5.654925 5.699002 7.548428 2.388805 0.000000 6.151435 2.251960 9.730314 8.514928 2.075895 3.359482 3.858606 8.566643 5.351515 6.382092 7.449729 7.605823 3.914514 2.502407 1.099578 4.904791 6.416842 8.612282 3.657343 1.801794 0.000000 4.837130 3.554802 8.385515 7.056084 2.131985 2.849597 4.358279 7.187994 4.256835 5.443082 6.171683 6.508329 2.889285 3.249705 1.106377 5.650248 5.705216 7.554299 2.388966 1.805246 1.801608 0.000000 5.365591 3.220422 8.212072 8.067304 2.447330 2.135524 1.023234 7.461283 3.964789 3.959295 6.038839 5.378431 3.379159 2.042898 3.915610 2.183099 3.287724 6.035995 4.285831 4.454170 4.314995 4.451003 0.000000 7.839235 3.654309 10.518701 10.516872 4.375550 4.559988 2.129361 9.859329 6.444823 6.280095 8.437256 7.639701 5.838036 3.206032 5.644879 1.105623 5.436739 8.134565 6.651489 6.408905 5.602190 6.144981 2.590178 0.000000 8.202456 2.432602 11.226457 10.921038 3.971098 4.622071 2.089243 10.421945 6.852969 6.986742 9.014547 8.407773 5.943388 2.534120 4.976413 1.101358 6.289500 9.046734 6.560429 5.678392 4.647997 5.674582 3.029582 1.793578 0.000000 7.839570 3.656894 10.516148 10.518344 4.377093 4.559330 2.129142 9.858257 6.443130 6.273942 8.435183 7.634075 5.838767 3.206266 5.648878 1.105597 5.426616 8.126887 6.654587 6.154825 5.606544 6.408031 2.588816 1.798752 1.793601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5103497 0.1805483 0.1616081</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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 35346 LenC2= 5731 LenP2D= 18941.</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= 180 RedAO= T EigKep= 1.98D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26.</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">-829.168707359937</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.170526115832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001818755894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.857537947254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.312988168578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.248948392194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.391410444940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.492565000301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243616608108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.251781951455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.240783048846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.548995416554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297213465099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.591203779739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042208363185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.598566281213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007362501474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600437285879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001871004666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600466446642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029160763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600477936972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011490330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484207255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006270283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600482840397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001366858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484501107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001660711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484478497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484569555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484580293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484580884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484580971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.600484580976</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">-829.600484581</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.267872339523e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.017702695136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.322822956774e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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">1.96542721e+00 -1.19624399e+00 1.37259879e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008057999 -0.008833451 0.000338391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056167553 0.027381253 -0.000046880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073411980 -0.070816365 0.002330778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009287626 0.102005505 -0.006890818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020500932 0.009168583 0.000022869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151087 -0.015509801 0.000946181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008423889 0.003250386 0.000074939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073567367 -0.032317308 0.004349394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015251001 0.020909261 -0.000893453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004729352 -0.007194137 0.000348056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000269515 0.012820521 -0.000817499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632162 -0.002540897 0.000111853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011300258 -0.004147794 -0.000061935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051656895 -0.023416963 -0.000128054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007001651 0.001400064 0.000127317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871456 0.000775070 -0.000030079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006772199 -0.004988267 0.000516444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004537290 -0.003710184 0.000102042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003805482 0.000673522 0.000082629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003308653 -0.000865880 -0.001612030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006413227 -0.007827261 0.000322609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403607 -0.000661830 0.001515500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006090712 0.006420939 -0.000581586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061789 -0.001444894 0.000727510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008008378 0.000986130 -0.000317281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041001 -0.001516203 -0.000536897</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.102005505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021789115</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">-829.623318947115</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355518004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036570889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355403480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355678979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355799885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355808942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355812621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355812798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355812833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355812833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623355812839</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">-829.623355813</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.261065532034e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.002583521948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.315625081056e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-18.873189 -18.796949 -18.794884 -18.754207 -14.214720 -14.099910 -14.081411 -14.041397 -10.046435 -10.028056 -10.012368 -9.977334 -9.958910 -9.953000 -9.950221 -9.941239 -1.109101 -1.064180 -1.001360 -0.955672 -0.949315 -0.864824 -0.814960 -0.783459 -0.764186 -0.704444 -0.683850 -0.639692 -0.605613 -0.582984 -0.543292 -0.535315 -0.515692 -0.501019 -0.488370 -0.479854 -0.465056 -0.456478 -0.441104 -0.431534 -0.425461 -0.412231 -0.409110 -0.406085 -0.391718 -0.372200 -0.371582 -0.365719 -0.359202 -0.351089 -0.294343 -0.279979 -0.276052 -0.261498 -0.255021 -0.238961 -0.235950 -0.232667 -0.215568 -0.143836 -0.100249 -0.025926 -0.008025 0.017025 0.028521 0.048674 0.053259 0.070679 0.077972 0.084356 0.093924 0.105338 0.107547 0.115249 0.131000 0.133191 0.137786 0.145293 0.148845 0.159803 0.163315 0.177474 0.199247 0.199811 0.201631 0.219242 0.228016 0.229010 0.239856 0.254955 0.261339 0.270391 0.284841 0.285332 0.304208 0.306687 0.312142 0.320599 0.327022 0.336125 0.350291 0.354467 0.360574 0.368226 0.388960 0.392067 0.409094 0.410120 0.436049 0.453552 0.462490 0.479574 0.489137 0.497363 0.533642 0.535600 0.554720 0.557730 0.575982 0.577622 0.586087 0.597762 0.614136 0.619457 0.651553 0.662596 0.709890 0.717815 0.737410 0.752718 0.761418 0.773256 0.789474 0.819395 0.829075 0.836052 0.856540 0.875554 0.882307 0.899708 0.904299 0.931552 0.956936 0.975113 1.003064 1.031199 1.054679 1.065643 1.067948 1.097612 1.124172 1.153358 1.181629 1.208115 1.224807 1.294245 1.330786 1.352402 1.358593 1.515249 1.563819 1.647472 1.710683 1.736566 22.267002 22.339348 22.389913 22.515559 22.517571 22.540051 22.625440 22.685582 31.334806 31.380259 31.455339 31.502534 41.452862 41.477161 41.530169 41.549470</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.115344 29.117050 29.117327 29.117841 22.046935 22.046465 22.046663 22.046023 15.959827 15.954963 15.955544 15.953840 15.954963 15.956661 15.954808 15.958266 2.447839 2.518844 2.117919 2.403797 2.802748 2.101930 1.964634 1.945032 1.971056 1.650798 1.820910 1.806923 1.678772 1.948160 1.561902 1.514730 1.923668 1.916607 1.707371 1.596344 1.861996 1.190558 2.359099 1.567604 1.663356 1.087157 1.701058 1.455490 1.548484 1.256226 1.573618 2.293379 1.635215 1.517196 1.612024 1.897736 1.554049 2.456832 2.417482 2.401447 2.566426 1.958692 1.775649 2.416607 2.008569 2.164505 2.237784 1.842274 2.715785 1.502326 1.844357 2.167503 2.230528 2.005753 1.523807 1.399552 1.593727 1.781395 1.717922 1.918073 1.218931 1.021785 1.846966 1.774575 1.019263 1.521867 1.985659 1.308344 1.996730 2.061059 1.918008 1.230965 1.260871 1.721277 1.625156 2.382762 2.084945 1.450721 1.874050 2.010131 1.358590 2.080278 2.017565 1.891419 1.426761 1.368520 3.077052 1.827930 2.301292 2.024226 1.589348 1.839359 2.229859 2.525716 2.298462 2.926748 1.987411 3.360793 2.443220 2.094834 2.459442 2.367519 2.733158 2.179580 2.691032 2.083988 2.235778 2.581427 2.577069 2.440616 2.392737 2.515757 2.343989 2.646311 2.501017 2.632524 2.463171 2.731312 2.758105 2.770799 2.918496 2.922550 2.635860 2.597219 2.732879 2.856380 2.880262 2.864337 2.693296 2.508427 2.726728 2.554179 2.728027 2.835560 2.657009 2.627119 2.908359 2.830184 2.913826 3.388538 3.435207 3.428966 3.945282 3.890003 4.933619 5.130000 5.410847 5.345623 57.407736 57.397462 57.406336 57.394196 57.403380 57.392782 57.392445 57.385958 80.066948 80.096140 80.074052 80.045959 105.851797 105.843081 105.845946 105.839164</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.261065532035D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1374.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 19:24:11 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.229877 -0.265451 -0.195181 -0.175071 -0.174194 0.016219 -0.381656 0.065488 0.375323 -0.339006 0.227957 -0.311209 -0.378721 0.343371 -0.657568 -0.606909 0.277662 0.291441 0.256948 0.244258 0.295922 0.244266 0.336477 0.231941 0.275634 0.231937</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.09991 -14.08141 -14.04140 -10.04643 -10.02806 -10.01237 -9.97733 -9.95891 -9.95300 -9.95022 -9.94124 -1.10910 -1.06418 -1.00136 -0.95567 -0.94931 -0.86482 -0.81496 -0.78346 -0.76419 -0.70444 -0.68385 -0.63969 -0.60561 -0.58298 -0.54329 -0.53532 -0.51569 -0.50102 -0.48837 -0.47985 -0.46506 -0.45648 -0.44110 -0.43153 -0.42546 -0.41223 -0.40911 -0.40609 -0.39172 -0.37220 -0.37158 -0.36572 -0.35920 -0.35109 -0.29434 -0.27998 -0.27605 -0.26150 -0.25502 -0.23896 -0.23595 -0.23267 -0.21557</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.14384 -0.10025 -0.02593 -0.00802 0.01702 0.02852 0.04867 0.05326 0.07068 0.07797 0.08436 0.09392 0.10534 0.10755 0.11525 0.13100 0.13319 0.13779 0.14529 0.14884 0.15980 0.16331 0.17747 0.19925 0.19981 0.20163 0.21924 0.22802 0.22901 0.23986 0.25495 0.26134 0.27039 0.28484 0.28533 0.30421 0.30669 0.31214 0.32060 0.32702 0.33613 0.35029 0.35447 0.36057 0.36823 0.38896 0.39207 0.40909 0.41012 0.43605 0.45355 0.46249 0.47957 0.48914 0.49736 0.53364 0.53560 0.55472 0.55773 0.57598 0.57762 0.58609 0.59776 0.61414 0.61946 0.65155 0.66260 0.70989 0.71782 0.73741 0.75272 0.76142 0.77326 0.78947 0.81939 0.82907 0.83605 0.85654 0.87555 0.88231 0.89971 0.90430 0.93155 0.95694 0.97511 1.00306 1.03120 1.05468 1.06564 1.06795 1.09761 1.12417 1.15336 1.18163 1.20811 1.22481 1.29424 1.33079 1.35240 1.35859 1.51525 1.56382 1.64747 1.71068 1.73657 22.26700 22.33935 22.38991 22.51556 22.51757 22.54005 22.62544 22.68558 31.33481 31.38026 31.45534 31.50253 41.45286 41.47716 41.53017 41.54947</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                               dictRef="x:label"
                               size="180">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13241 0.85921 0.96226 0.89157 0.98690 1.19990 1.22755 0.18072 0.33948 0.44353 1.13252 0.85921 0.97227 0.85440 1.08292 1.22541 1.07426 0.28339 0.40448 0.40529 1.13278 0.85882 0.99147 0.93539 1.10990 1.10419 1.06481 0.32217 0.31925 0.38326 1.13279 0.85879 0.99361 0.93439 1.35966 0.87051 1.04684 0.44727 0.18660 0.37334 1.15925 0.83104 0.83091 0.71303 0.91609 0.95401 1.17651 0.08072 0.09012 0.41238 1.15979 0.83028 0.89048 0.76387 0.88432 1.14243 0.86917 -0.07489 0.25738 0.28381 1.15908 0.83130 0.82181 0.68700 0.99736 0.94710 1.18681 0.15751 0.10271 0.48263 1.15960 0.83055 0.89001 0.62867 0.98478 0.95629 0.98983 0.14986 0.04917 0.31209 1.17448 0.81393 0.78056 0.35298 0.79728 0.88602 0.83733 -0.14435 -0.06956 0.20192 1.17433 0.81421 0.75319 0.51510 0.91414 0.91613 0.80479 0.09946 0.08760 0.24371 1.17433 0.81414 0.77771 0.24397 0.76040 0.85315 0.92983 -0.07636 0.04818 0.20380 1.17438 0.81418 0.75993 0.50687 0.91554 0.93624 0.76744 0.06348 0.14164 0.22300 1.17425 0.81422 0.75649 0.53470 0.86379 0.94869 0.82512 -0.01391 0.20420 0.24647 1.17448 0.81451 0.79627 0.09377 0.84550 0.86249 0.78874 0.05593 0.06882 0.15883 1.17420 0.81440 0.73295 0.72181 1.00092 0.75141 0.95241 0.23718 0.07285 0.19366 1.17423 0.81446 0.73195 0.69935 0.84818 0.89359 0.95076 0.13729 0.15298 0.20192 0.50816 0.21886 0.50444 0.20151 0.50828 0.23157 0.50788 0.24818 0.49929 0.20525 0.50787 0.24818 0.48168 0.17216 0.51096 0.25763 0.50434 0.22172 0.51099 0.25771</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.223531 -0.294138 -0.222033 -0.203806 -0.164063 -0.006639 -0.373311 0.049141 0.369411 -0.322655 0.270857 -0.302695 -0.354009 0.340659 -0.651805 -0.604711 0.272973 0.294052 0.260144 0.243934 0.295458 0.243955 0.346164 0.231409 0.273934 0.231305</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">1.93839341e+00 -1.17457775e+00 1.30125513e-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">4.9269 -2.9855 0.3307</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7703</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.1998 -80.7517 -92.9365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3063 -1.5641 -0.6389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.2371 24.2110 12.0262 -0.3063 -1.5641 -0.6389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.8553 -11.5475 13.2458 32.3258 -82.6685 16.8036 -12.6656 3.7342 6.5051 -5.5264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8515.6602 -879.1573 -111.6498 -201.3078 -145.2803 84.7742 25.7842 -96.3332 26.9797 -1229.1561 -1116.8385 -177.8991 4.8466 -37.6298 5.4664</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">-829.6233558</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.154E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.231E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-26.9414179,18.0002575,8.9411605,-0.2277228,-1.1628546,-0.4750107</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9383934 -1.1745778 0.1301255</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="-2.12246951"
                        y3="0.70625378"
                        z3="-0.15976596">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000481 -0.000166427 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000142670 -0.000006141 -0.000301489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000102725 -0.000121475 -0.000094013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015384 0.000168179 -0.000106407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000070771 0.000031657 -0.000150684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000900 -0.000019776 -0.000049974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000228791 -0.000027071 -0.000180351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000087264 -0.000054935 0.000288552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000098563 0.000136275 0.000005891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000081615 0.000014357 0.000002243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000078928 -0.000069446 -0.000058250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000110501 0.000082394 -0.000018638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051540 -0.000073806 0.000008008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000183770 -0.000135893 0.000773698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008577 0.000050172 -0.000052792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000734 0.000004216 -0.000067420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003908 0.000024455 -0.000001095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005353 0.000033965 -0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000024476 0.000023487 -0.000001005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000029061 0.000023372 0.000016428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000044 0.000000969 0.000014074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015980 -0.000004035 -0.000014756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000099970 0.000048556 -0.000016964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000023192 0.000020465 -0.000011984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000027299 0.000015316 0.000005078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001642 0.000001167 0.000013164</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.96202776"
                        y3="0.74163261"
                        z3="0.04394195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.431398"
                        y3="-0.67619541"
                        z3="-0.17400616"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.71659201"
                        y3="1.51165417"
                        z3="-0.2830446"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.61317725"
                        y3="0.86512933"
                        z3="-0.03329801"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.4585966"
                        y3="0.13814924"
                        z3="-0.02086074"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.6905961"
                        y3="-1.23352552"
                        z3="0.14027634"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.50457392"
                        y3="0.23759985"
                        z3="-0.20237637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92269525"
                        y3="-0.03671538"
                        z3="-0.08106142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22756397"
                        y3="-1.4078432"
                        z3="-0.00929339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.15709657"
                        y3="-0.23644568"
                        z3="-0.13458225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64968305"
                        y3="-1.53212387"
                        z3="-0.04364542"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.28354406"
                        y3="0.75059801"
                        z3="-0.09321991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.85980669"
                        y3="0.12323211"
                        z3="0.05086858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.66243717"
                        y3="2.33259192"
                        z3="-0.12573181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.82899942"
                        y3="-2.14939027"
                        z3="0.23711374"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.49879645"
                        y3="-2.21134967"
                        z3="0.05861363"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.24621084"
                        y3="-2.43986102"
                        z3="-0.00803166"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1511522"
                        y3="1.8395425"
                        z3="-0.1640727"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.19618098"
                        y3="2.68262354"
                        z3="-1.06599381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.72466128"
                        y3="2.61652656"
                        z3="-0.11423642"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.14611499"
                        y3="2.79830533"
                        z3="0.73484565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.72562433"
                        y3="-1.57382904"
                        z3="0.13481176"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.79617318"
                        y3="-2.72808983"
                        z3="1.17861841"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.75387715"
                        y3="-1.55159893"
                        z3="0.22175169"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84741043"
                        y3="-2.85357315"
                        z3="-0.61502013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221600</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10N4O4)]</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="-2.12247"
                        y3="0.70625"
                        z3="-0.15977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.96203"
                        y3="0.74163"
                        z3="0.04394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.4314"
                        y3="-0.6762"
                        z3="-0.17401"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.71659"
                        y3="1.51165"
                        z3="-0.28305"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.61318"
                        y3="0.86513"
                        z3="-0.0333"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.4586"
                        y3="0.13815"
                        z3="-0.02086"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.6906"
                        y3="-1.23353"
                        z3="0.14028"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.50457"
                        y3="0.2376"
                        z3="-0.20238"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9227"
                        y3="-0.03672"
                        z3="-0.08106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22756"
                        y3="-1.40784"
                        z3="-0.00929"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1571"
                        y3="-0.23645"
                        z3="-0.13458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64968"
                        y3="-1.53212"
                        z3="-0.04365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.28354"
                        y3="0.7506"
                        z3="-0.09322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.85981"
                        y3="0.12323"
                        z3="0.05087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.66244"
                        y3="2.33259"
                        z3="-0.12573"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.8290"
                        y3="-2.14939"
                        z3="0.23711"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4988"
                        y3="-2.21135"
                        z3="0.05861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.24621"
                        y3="-2.43986"
                        z3="-0.00803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.15115"
                        y3="1.83954"
                        z3="-0.16407"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.19618"
                        y3="2.68262"
                        z3="-1.06599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.72466"
                        y3="2.61653"
                        z3="-0.11424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.14611"
                        y3="2.79831"
                        z3="0.73485"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.72562"
                        y3="-1.57383"
                        z3="0.13481"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.79617"
                        y3="-2.72809"
                        z3="1.17862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.75388"
                        y3="-1.5516"
                        z3="0.22175"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84741"
                        y3="-2.85357"
                        z3="-0.61502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C8H10N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</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/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/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-9683.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=000221600-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221600</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 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="26">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000794 0.000126 0.025708 0.006895</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.132375e-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">1031.2285114735</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-2.12247"
                                 y3="0.706254"
                                 z3="-0.159766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.962028"
                                 y3="0.741633"
                                 z3="0.043942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.431398"
                                 y3="-0.676195"
                                 z3="-0.174006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.716592"
                                 y3="1.511654"
                                 z3="-0.283045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.613177"
                                 y3="0.865129"
                                 z3="-0.033298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.458597"
                                 y3="0.138149"
                                 z3="-0.020861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.690596"
                                 y3="-1.233526"
                                 z3="0.140276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.504574"
                                 y3="0.2376"
                                 z3="-0.202376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.922695"
                                 y3="-0.036715"
                                 z3="-0.081061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227564"
                                 y3="-1.407843"
                                 z3="-0.009293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.157097"
                                 y3="-0.236446"
                                 z3="-0.134582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.649683"
                                 y3="-1.532124"
                                 z3="-0.043645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.283544"
                                 y3="0.750598"
                                 z3="-0.09322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.859807"
                                 y3="0.123232"
                                 z3="0.050869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.662437"
                                 y3="2.332592"
                                 z3="-0.125732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.828999"
                                 y3="-2.14939"
                                 z3="0.237114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.498796"
                                 y3="-2.21135"
                                 z3="0.058614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.246211"
                                 y3="-2.439861"
                                 z3="-0.008032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.151152"
                                 y3="1.839543"
                                 z3="-0.164073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.196181"
                                 y3="2.682624"
                                 z3="-1.065994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.724661"
                                 y3="2.616527"
                                 z3="-0.114236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.146115"
                                 y3="2.798305"
                                 z3="0.734846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.725624"
                                 y3="-1.573829"
                                 z3="0.134812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.796173"
                                 y3="-2.72809"
                                 z3="1.178618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.753877"
                                 y3="-1.551599"
                                 z3="0.221752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.84741"
                                 y3="-2.853573"
                                 z3="-0.61502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.087514 0.000000 3.586136 10.491951 0.000000 2.719069 9.714707 2.304240 0.000000 4.739999 2.353363 8.192110 7.362464 0.000000 3.628509 3.555618 6.939643 6.331526 1.364445 0.000000 6.135512 2.350973 9.144406 8.854153 2.365441 2.624743 0.000000 2.428142 9.483210 1.301856 1.294091 7.147360 5.966762 8.333213 0.000000 1.413385 5.937290 4.554775 4.102670 3.649383 2.388462 4.771142 3.594416 0.000000 2.300631 6.552414 4.270206 4.557600 4.462989 3.099304 4.923521 3.671996 1.406445 0.000000 1.399918 8.179774 2.316760 2.347322 5.875354 4.632266 6.925360 1.430038 2.243949 2.260745 0.000000 2.302558 7.944544 2.913339 3.687006 5.783133 4.434895 6.349971 2.568606 2.284762 1.427952 1.394460 0.000000 2.407343 4.680503 5.890911 5.061284 2.333216 1.327057 3.949591 4.816758 1.440494 2.636164 3.579662 3.717136 0.000000 6.014310 1.263867 9.328244 8.694471 1.453128 2.402327 1.370189 8.368995 4.786994 5.313112 7.028563 6.717336 3.633732 0.000000 5.053857 2.801439 8.635120 7.426221 1.471196 2.505156 3.720896 7.467323 4.297532 5.397825 6.361369 6.569733 2.857078 2.519157 0.000000 7.525632 2.900522 10.373768 10.236802 3.751042 4.081543 1.464290 9.643986 6.135684 6.106764 8.220416 7.509363 5.401871 2.477666 4.991374 0.000000 3.346105 6.208134 5.171206 5.636248 4.376933 3.059060 4.302768 4.702311 2.219963 1.086894 3.317248 2.257902 3.067286 4.944467 5.538482 5.331144 0.000000 3.344227 8.803397 2.813025 4.225177 6.727260 5.364841 7.042480 2.964801 3.343527 2.267156 2.208844 1.086784 4.758724 7.554363 7.596202 8.084150 2.757707 0.000000 2.540417 4.938948 6.123226 4.880225 2.651066 2.150503 4.697238 4.923766 2.163419 3.531336 3.905779 4.384897 1.099249 4.092193 2.559516 6.160746 4.108741 5.466235 0.000000 4.835084 3.556587 8.381961 7.054829 2.131580 2.847927 4.361719 7.184991 4.253503 5.437883 6.168151 6.503207 2.887420 3.250465 1.106350 5.654925 5.699002 7.548428 2.388805 0.000000 6.151435 2.251960 9.730314 8.514928 2.075896 3.359482 3.858607 8.566643 5.351515 6.382092 7.449729 7.605823 3.914514 2.502408 1.099578 4.904791 6.416842 8.612282 3.657343 1.801794 0.000000 4.837130 3.554802 8.385515 7.056084 2.131985 2.849597 4.358279 7.187994 4.256834 5.443081 6.171683 6.508329 2.889285 3.249705 1.106378 5.650247 5.705216 7.554299 2.388966 1.805246 1.801608 0.000000 5.365591 3.220423 8.212072 8.067304 2.447329 2.135523 1.023234 7.461282 3.964789 3.959295 6.038839 5.378430 3.379159 2.042898 3.915610 2.183099 3.287723 6.035994 4.285831 4.454171 4.314995 4.451003 0.000000 7.839235 3.654309 10.518701 10.516871 4.375550 4.559988 2.129361 9.859328 6.444823 6.280095 8.437256 7.639701 5.838036 3.206031 5.644879 1.105622 5.436739 8.134565 6.651489 6.408905 5.602191 6.144980 2.590178 0.000000 8.202457 2.432602 11.226457 10.921037 3.971098 4.622071 2.089243 10.421945 6.852969 6.986742 9.014547 8.407772 5.943388 2.534119 4.976413 1.101358 6.289500 9.046734 6.560429 5.678392 4.647997 5.674582 3.029582 1.793578 0.000000 7.839570 3.656894 10.516148 10.518343 4.377093 4.559329 2.129141 9.858257 6.443129 6.273942 8.435183 7.634075 5.838767 3.206265 5.648878 1.105597 5.426615 8.126887 6.654587 6.154825 5.606545 6.408031 2.588816 1.798752 1.793601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10N4O4</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="2.21346"
                                 y3="-0.649678"
                                 z3="0.003075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.872059"
                                 y3="-0.817732"
                                 z3="-0.003665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.494918"
                                 y3="0.796833"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.824706"
                                 y3="-1.407765"
                                 z3="0.009069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.52005"
                                 y3="-0.897554"
                                 z3="-0.002499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.38015"
                                 y3="-0.147662"
                                 z3="-0.001787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.641232"
                                 y3="1.185283"
                                 z3="0.004784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.586599"
                                 y3="-0.135787"
                                 z3="0.002088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.998194"
                                 y3="0.07196"
                                 z3="-0.001644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.275103"
                                 y3="1.450861"
                                 z3="-0.008201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.229073"
                                 y3="0.313797"
                                 z3="-0.000821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.695042"
                                 y3="1.601929"
                                 z3="-0.007784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.192217"
                                 y3="-0.739176"
                                 z3="0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.782291"
                                 y3="-0.177604"
                                 z3="-0.003105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.539081"
                                 y3="-2.368627"
                                 z3="-0.002769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.798951"
                                 y3="2.08184"
                                 z3="0.008986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.529743"
                                 y3="2.241903"
                                 z3="-0.013438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.273171"
                                 y3="2.522172"
                                 z3="-0.012174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.037434"
                                 y3="-1.827471"
                                 z3="0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.037287"
                                 y3="-2.767595"
                                 z3="-0.904455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.595678"
                                 y3="-2.673043"
                                 z3="-0.005043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.041277"
                                 y3="-2.76844"
                                 z3="0.900787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.683061"
                                 y3="1.544323"
                                 z3="0.006575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.806287"
                                 y3="2.719308"
                                 z3="0.912303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.711613"
                                 y3="1.465389"
                                 z3="0.004012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.803874"
                                 y3="2.730363"
                                 z3="-0.886413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5103497 0.1805483 0.1616081</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= 6786 NPrTT= 35346 LenC2= 5731 LenP2D= 18941.</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= 180 RedAO= T EigKep= 1.98D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26.</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">-829.176455677150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.191082999574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014627322424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.108583970055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082499029519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.633173197588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.475410772466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.633207556035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034358446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.758769208318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.874438347716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.890484721936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.868284486382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.277341299121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.386856577185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.837263450092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.559922150971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.594966548721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.242296901371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.097450759942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.502484211221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.213117559734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115666799793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.532636240024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319518680290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.610899447864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078263207839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.618719774735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007820326872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.622492669746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003772895011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623241801512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000749131765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623319463034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077661522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623349401676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029938643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623362342823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012941147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623364427625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002084802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623364940704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623365056144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623365072600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623365078784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623365079629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623365079663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.623365079668</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">-829.623365080</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">8.261065298190e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.002583377909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.315624971537e+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=135773233.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118258 IEndB=      118258 NGot=   939524096 MDV=   806715644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715644 LenY=   806682803</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=  16290 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523652 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=135662854.</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= 16290 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 2.28D+03 4.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 7.86D+02 9.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 2.09D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 2.14D-03 7.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 5.93D-07 1.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 6.82D-11 1.43D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.57D-14 2.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 395 with 81 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 182.05 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">340.287 12.831 144.192 0.084 -0.120 61.662</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">829.118 55.725 338.015 0.531 -0.607 92.302</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">PT1201.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 19:29:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.87319 -18.79695 -18.79489 -18.75421 -14.21472 -14.09991 -14.08141 -14.04139 -10.04643 -10.02806 -10.01237 -9.97734 -9.95891 -9.95300 -9.95022 -9.94124 -1.10910 -1.06418 -1.00136 -0.95567 -0.94932 -0.86482 -0.81496 -0.78346 -0.76419 -0.70444 -0.68385 -0.63969 -0.60561 -0.58299 -0.54329 -0.53532 -0.51569 -0.50102 -0.48837 -0.47986 -0.46506 -0.45648 -0.44111 -0.43153 -0.42546 -0.41223 -0.40911 -0.40609 -0.39172 -0.37220 -0.37158 -0.36572 -0.35920 -0.35109 -0.29434 -0.27998 -0.27605 -0.26150 -0.25502 -0.23896 -0.23595 -0.23267 -0.21557</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.14384 -0.10025 -0.02593 -0.00803 0.01702 0.02851 0.04868 0.05326 0.07068 0.07797 0.08435 0.09392 0.10534 0.10754 0.11525 0.13100 0.13319 0.13779 0.14529 0.14884 0.15980 0.16332 0.17747 0.19924 0.19980 0.20163 0.21924 0.22803 0.22901 0.23985 0.25494 0.26131 0.27038 0.28485 0.28532 0.30421 0.30669 0.31214 0.32059 0.32702 0.33612 0.35029 0.35447 0.36057 0.36822 0.38895 0.39206 0.40909 0.41013 0.43605 0.45356 0.46248 0.47957 0.48913 0.49736 0.53365 0.53560 0.55472 0.55773 0.57598 0.57762 0.58608 0.59776 0.61414 0.61946 0.65155 0.66259 0.70989 0.71781 0.73741 0.75270 0.76142 0.77326 0.78948 0.81939 0.82907 0.83606 0.85654 0.87556 0.88230 0.89970 0.90429 0.93155 0.95693 0.97512 1.00307 1.03120 1.05467 1.06564 1.06795 1.09761 1.12417 1.15336 1.18161 1.20811 1.22480 1.29424 1.33080 1.35239 1.35861 1.51524 1.56381 1.64746 1.71067 1.73657 22.26700 22.33935 22.38991 22.51556 22.51757 22.54005 22.62544 22.68558 31.33481 31.38026 31.45534 31.50253 41.45286 41.47716 41.53017 41.54947</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.223519 -0.294118 -0.222035 -0.203800 -0.164003 -0.006637 -0.373342 0.049143 0.369390 -0.322672 0.270847 -0.302662 -0.354030 0.340618 -0.651778 -0.604707 0.272988 0.294031 0.260159 0.243932 0.295457 0.243942 0.346159 0.231408 0.273925 0.231302</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.223519 -0.294118 -0.222035 -0.203800 -0.164003 -0.006637 -0.027183 0.049143 0.369390 -0.049684 0.270847 -0.008631 -0.093871 0.340618 0.131554 0.131929</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">-1.96297070e+00 1.14037164e+00 -2.96358343e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40287022e+02 1.28307274e+01 1.44192466e+02 8.35033617e-02 -1.20176854e-01 6.16622718e+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">-5.7347 0.0007 0.0009 0.0011 5.3503 5.6542 29.2464 50.7305 52.5971</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-2.12247"
                        y3="0.706254"
                        z3="-0.159766">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000159413 -0.000001739 -0.000283598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000112428 -0.000115289 -0.000103398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004035 0.000165450 -0.000109986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000097870 0.000047834 -0.000146336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000110 -0.000025409 -0.000018249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000230077 -0.000054548 -0.000201100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000082657 -0.000057873 0.000303395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000090791 0.000129536 0.000009934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000099646 0.000011524 -0.000014109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000083054 -0.000073623 -0.000076502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000109109 0.000086234 0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000024853 -0.000046096 -0.000006714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000175914 -0.000157247 0.000794170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000012346 0.000073806 -0.000043712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000012500 0.000020675 -0.000063856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000004567 0.000023038 0.000009023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000005020 0.000038802 0.000005110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000038159 -0.000000233 -0.000013180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000014634 0.000033150 0.000016273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000007252 -0.000022321 -0.000006649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000020307 -0.000018788 -0.000020227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000099347 0.000066982 -0.000024688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000026673 0.000019495 -0.000010804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000017190 0.000031735 0.000007265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000009832 -0.000013511 0.000010565</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.962028"
                        y3="0.741633"
                        z3="0.043942"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.431398"
                        y3="-0.676195"
                        z3="-0.174006"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.716592"
                        y3="1.511654"
                        z3="-0.283045"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.613177"
                        y3="0.865129"
                        z3="-0.033298"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.458597"
                        y3="0.138149"
                        z3="-0.020861"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.690596"
                        y3="-1.233526"
                        z3="0.140276"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.504574"
                        y3="0.2376"
                        z3="-0.202376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.922695"
                        y3="-0.036715"
                        z3="-0.081061"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.227564"
                        y3="-1.407843"
                        z3="-0.009293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.157097"
                        y3="-0.236446"
                        z3="-0.134582"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.649683"
                        y3="-1.532124"
                        z3="-0.043645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.283544"
                        y3="0.750598"
                        z3="-0.09322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.859807"
                        y3="0.123232"
                        z3="0.050869"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.662437"
                        y3="2.332592"
                        z3="-0.125732"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.828999"
                        y3="-2.14939"
                        z3="0.237114"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.498796"
                        y3="-2.21135"
                        z3="0.058614"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.246211"
                        y3="-2.439861"
                        z3="-0.008032"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.151152"
                        y3="1.839543"
                        z3="-0.164073"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.196181"
                        y3="2.682624"
                        z3="-1.065994"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.724661"
                        y3="2.616527"
                        z3="-0.114236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.146115"
                        y3="2.798305"
                        z3="0.734846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.725624"
                        y3="-1.573829"
                        z3="0.134812"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.796173"
                        y3="-2.72809"
                        z3="1.178618"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.753877"
                        y3="-1.551599"
                        z3="0.221752"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84741"
                        y3="-2.853573"
                        z3="-0.61502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N4O4/c1-9-8(13)11(2)10-5-6-3-4-7(16-6)12(14)15/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,10,12,13,9,11,14,7,6,5,8,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1/rA:26OO1O1O1NN2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;;s3s4;s1;s9;s1s8;s10s11;s6s9;s2s5s7;s5;s7;s10;s12;s13;s15;s15;s15;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
