<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183034</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-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="-0.98504"
                        y3="-0.70853"
                        z3="-0.24773"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.88315"
                        y3="-0.59266"
                        z3="1.3048"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.75106"
                        y3="1.33362"
                        z3="-1.18549"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.17149"
                        y3="1.36241"
                        z3="0.4001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.8985"
                        y3="-1.08299"
                        z3="0.86572"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.40079"
                        y3="-0.75614"
                        z3="-0.6302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7143"
                        y3="-2.23558"
                        z3="-0.66291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.21059"
                        y3="-0.02309"
                        z3="0.46607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16614"
                        y3="0.21593"
                        z3="-0.21849"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2415"
                        y3="0.38909"
                        z3="-0.61676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.10065"
                        y3="1.20834"
                        z3="-0.56103"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60482"
                        y3="-0.91899"
                        z3="0.49923"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43303"
                        y3="1.04117"
                        z3="-0.18338"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7943"
                        y3="-0.11623"
                        z3="0.52765"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.51819"
                        y3="-0.26461"
                        z3="-1.62343"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.00503"
                        y3="-2.78428"
                        z3="-1.29534"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.66785"
                        y3="-2.67769"
                        z3="0.34713"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.73078"
                        y3="-2.41846"
                        z3="-1.03799"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.77588"
                        y3="2.09412"
                        z3="-1.11614"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89892"
                        y3="-1.71436"
                        z3="0.78694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.18096"
                        y3="1.7916"
                        z3="-0.43334"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.56494"
                        y3="1.8672"
                        z3="-0.23712"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.64587"
                        y3="1.9094"
                        z3="1.10306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.83078"
                        y3="-0.29207"
                        z3="0.84566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10789999999997</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/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/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-28870.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=000183034.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">000183034</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 14 14 12 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="24">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 2 2 0 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="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 10 8 10 8 22 23 12 14 7 8 15 16 17 18 10 11 12 13 19 20 14 21 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4673 1.3762 1.2166 1.2146 1.3876 1.0143 1.0091 1.3546 1.3607 1.5127 1.5476 1.1144 1.0973 1.1035 1.0988 1.4731 1.4055 1.4127 1.3949 1.0946 1.1017 1.4056 1.0886 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 8 8 22 12 1 1 1 7 7 8 6 6 6 16 16 17 2 2 4 10 10 11 1 1 3 9 9 13 5 5 9 11 11 14 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 22 23 23 14 7 8 15 8 15 15 16 17 18 17 18 18 4 6 6 11 12 12 3 9 9 13 19 19 9 20 20 14 21 21 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">118.5096 122.9315 119.6591 116.6788 118.393 103.73 107.7507 108.6423 111.7246 112.9722 111.5501 111.565 111.3046 111.2164 107.456 108.5405 106.5407 121.0499 123.7702 115.1211 119.107 121.9058 118.9871 121.2749 110.4895 128.235 118.978 119.8471 121.1749 122.0941 116.9928 120.913 118.7592 120.763 120.4778 122.7884 115.8225 121.3891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">10 10 10 6 6 22 22 23 23 14 14 12 12 1 1 1 8 8 8 15 15 15 1 1 7 7 15 15 11 11 12 12 10 10 12 12 10 10 11 11 9 9 19 19 11 11 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 6 6 10 10 8 8 8 8 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">7 8 15 3 9 2 6 2 6 9 20 13 24 16 17 18 16 17 18 16 17 18 2 4 2 4 2 4 1 3 1 3 13 19 13 19 5 20 5 20 14 21 14 21 5 24 5 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">154.895 -86.531 34.4682 3.7756 -176.4741 174.9538 -7.7334 5.0786 -177.6086 0.0889 -179.8527 0.0124 179.998 -52.9402 67.0822 -174.2854 -168.7376 -48.7152 69.9171 64.51 -175.4676 -56.8353 -104.5887 78.1808 8.728 -168.5025 136.2491 -40.9813 177.2286 -3.0431 -2.818 176.9104 -179.9549 0.02 0.0902 -179.9349 179.9052 -0.1555 -0.1413 179.7981 0.0046 -179.9897 -179.97 0.0357 -0.059 179.9562 179.9354 -0.0494</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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 28290 LenC2= 5004 LenP2D= 17077.</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= 160 RedAO= T EigKep= 1.32D-03 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 11 out of a maximum of 120</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="66">0.00239 0.00520 0.01060 0.01460 0.01705 0.01863 0.01978 0.02037 0.02060 0.02080 0.02084 0.02111 0.02152 0.02202 0.03587 0.04438 0.05045 0.05672 0.05901 0.06022 0.06577 0.09137 0.14969 0.15907 0.15999 0.16000 0.16000 0.16009 0.16037 0.16071 0.16188 0.19734 0.20428 0.21878 0.22301 0.23284 0.23710 0.24928 0.25065 0.25820 0.26414 0.28252 0.31083 0.32020 0.32331 0.33268 0.33544 0.33866 0.33882 0.34031 0.34280 0.34983 0.35285 0.40795 0.43106 0.44197 0.44858 0.45557 0.45909 0.46714 0.47913 0.51280 0.53088 0.61017 0.78546 0.96895</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24208919D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092017 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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="110">2.85951 2.62219 2.38834 2.38908 2.60448 1.93966 1.92754 2.57706 2.58528 2.87392 2.94518 2.09133 2.08399 2.08119 2.08563 2.81169 2.68087 2.68590 2.66211 2.06861 2.06711 2.67556 2.06732 2.07097 2.05574 2.09976 2.06967 2.10880 2.04825 1.85239 1.90968 1.86120 1.96168 1.96704 1.90779 1.92670 1.92828 1.91260 1.91729 1.90156 1.87654 2.16139 2.13122 1.99028 2.07266 2.14016 2.07036 2.15269 1.96220 2.16830 2.07270 2.08044 2.13004 2.14880 2.03410 2.10029 2.06999 2.11489 2.09830 2.15627 2.01799 2.10892 2.67955 -1.48305 0.57845 0.08616 -3.05392 3.07746 -0.08968 0.04187 -3.12526 0.00024 -3.13903 0.00138 -3.14037 -0.97673 1.14750 -3.07113 -3.06364 -0.93940 1.12515 1.05428 -3.10467 -1.04012 -1.86048 1.30616 0.19274 -2.92380 2.39052 -0.72603 3.12913 -0.01093 -0.01489 3.12823 -3.14131 -0.00208 0.00262 -3.14134 -3.14141 -0.00223 -0.00224 3.13694 -0.00114 3.14017 -3.14030 0.00101 -0.00092 3.14083 3.14095 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">-0.00010 0.00024 0.00010 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00002 0.00004 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">-0.00004 0.00024 0.00012 0.00009 -0.00006 0.00000 0.00004 0.00001 0.00005 0.00005 0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00015 0.00003 0.00010 -0.00003 0.00019 -0.00001 0.00017 -0.00010 -0.00001 -0.00021 -0.00010 0.00000 -0.00013 0.00010 0.00001 0.00013 0.00005 0.00002 -0.00006 -0.00005 0.00002 0.00004 0.00008 -0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00004 -0.00014 -0.00015 -0.00031 -0.00016 0.00011 -0.00034 -0.00013 -0.00022 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00026 0.00032 0.00039 0.00020 0.00026 0.00033 0.00057 0.00063 0.00070 -0.00006 -0.00026 0.00011 -0.00009 -0.00014 -0.00034 -0.00040 -0.00012 -0.00047 -0.00020 -0.00005 -0.00002 0.00002 0.00005 0.00003 0.00005 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00034 0.00036 -0.00005 -0.00015 0.00017 0.00002 -0.00001 -0.00001 0.00001 0.00010 0.00026 0.00001 0.00002 -0.00003 -0.00004 0.00018 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00028 0.00018 0.00005 -0.00021 -0.00001 0.00020 0.00001 0.00006 0.00008 -0.00011 -0.00023 0.00011 -0.00004 -0.00012 -0.00011 0.00011 0.00006 0.00003 0.00013 -0.00015 -0.00013 0.00014 -0.00002 -0.00029 -0.00001 0.00030 0.00000 0.00005 -0.00005 0.00003 0.00001 -0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00083 -0.00060 -0.00083 0.00012 0.00020 0.00007 0.00039 -0.00005 0.00026 -0.00013 0.00009 0.00001 0.00014 -0.00171 -0.00181 -0.00183 -0.00191 -0.00200 -0.00203 -0.00158 -0.00167 -0.00169 0.00073 0.00043 0.00104 0.00074 0.00078 0.00048 0.00004 0.00013 0.00006 0.00015 0.00000 -0.00007 -0.00002 -0.00009 0.00012 -0.00012 0.00014 -0.00010 -0.00008 -0.00003 -0.00001 0.00004 0.00009 -0.00004 0.00004 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">-0.00038 0.00060 0.00008 -0.00006 0.00011 0.00002 0.00003 0.00000 0.00005 0.00015 0.00034 -0.00001 0.00002 -0.00002 -0.00002 0.00018 0.00001 -0.00004 0.00011 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00032 0.00003 0.00008 -0.00011 -0.00004 0.00039 0.00001 0.00023 -0.00002 -0.00012 -0.00044 0.00001 -0.00004 -0.00025 -0.00001 0.00011 0.00019 0.00008 0.00015 -0.00021 -0.00018 0.00016 0.00002 -0.00021 -0.00004 0.00025 -0.00002 0.00006 -0.00004 0.00003 0.00004 -0.00007 -0.00003 -0.00003 0.00007 0.00005 -0.00002 -0.00003 -0.00096 -0.00075 -0.00114 -0.00004 0.00032 -0.00027 0.00025 -0.00027 0.00025 -0.00011 0.00010 0.00003 0.00014 -0.00146 -0.00149 -0.00144 -0.00171 -0.00174 -0.00169 -0.00101 -0.00104 -0.00099 0.00067 0.00016 0.00115 0.00064 0.00064 0.00014 -0.00035 0.00001 -0.00041 -0.00005 -0.00005 -0.00010 0.00000 -0.00004 0.00015 -0.00007 0.00009 -0.00012 -0.00007 -0.00002 -0.00003 0.00002 0.00006 -0.00006 0.00001 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.85913 2.62279 2.38842 2.38902 2.60459 1.93968 1.92756 2.57706 2.58533 2.87407 2.94551 2.09132 2.08402 2.08117 2.08561 2.81187 2.68088 2.68587 2.66222 2.06860 2.06709 2.67554 2.06731 2.07098 2.05542 2.09979 2.06975 2.10869 2.04821 1.85278 1.90968 1.86143 1.96166 1.96692 1.90735 1.92671 1.92824 1.91235 1.91728 1.90167 1.87673 2.16147 2.13137 1.99007 2.07247 2.14033 2.07038 2.15248 1.96216 2.16854 2.07268 2.08050 2.13000 2.14883 2.03414 2.10022 2.06996 2.11486 2.09837 2.15632 2.01797 2.10890 2.67859 -1.48380 0.57731 0.08612 -3.05360 3.07719 -0.08942 0.04160 -3.12502 0.00014 -3.13892 0.00141 -3.14023 -0.97819 1.14601 -3.07258 -3.06534 -0.94115 1.12346 1.05328 -3.10571 -1.04111 -1.85981 1.30632 0.19390 -2.92316 2.39116 -0.72589 3.12878 -0.01093 -0.01530 3.12818 -3.14136 -0.00217 0.00262 -3.14138 -3.14126 -0.00229 -0.00215 3.13682 -0.00121 3.14015 -3.14032 0.00104 -0.00086 3.14078 3.14096 -0.00059</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">0.000240 0.000033 0.003964 0.000920</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">-2.804983e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 10 8 10 8 22 23 12 14 7 8 15 16 17 18 10 11 12 13 19 20 14 21 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.5132 1.3876 1.2639 1.2642 1.3782 1.0264 1.02 1.3637 1.3681 1.5208 1.5585 1.1067 1.1028 1.1013 1.1037 1.4879 1.4187 1.4213 1.4087 1.0947 1.0939 1.4158 1.094 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 8 8 22 12 1 1 1 7 7 8 6 6 6 16 16 17 2 2 4 10 10 11 1 1 3 9 9 13 5 5 9 11 11 14 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 22 23 23 14 7 8 15 8 15 15 16 17 18 17 18 18 4 6 6 11 12 12 3 9 9 13 19 19 9 20 20 14 21 21 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">117.7855 120.3072 118.5833 120.8252 117.3562 106.1342 109.4163 106.6389 112.3958 112.7033 109.3082 110.3917 110.4824 109.5841 109.8527 108.9513 107.5177 123.8387 122.11 114.0345 118.7545 122.6224 118.623 123.34 112.4257 124.2342 118.757 119.2004 122.0424 123.1169 116.5452 120.3378 118.6016 121.1745 120.2239 123.5452 115.6224 120.8324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">10 10 10 6 6 22 22 23 23 14 14 12 12 1 1 1 8 8 8 15 15 15 1 1 7 7 15 15 11 11 12 12 10 10 12 12 10 10 11 11 9 9 19 19 11 11 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">6 6 6 10 10 8 8 8 8 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">7 8 15 3 9 2 6 2 6 9 20 13 24 16 17 18 16 17 18 16 17 18 2 4 2 4 2 4 1 3 1 3 13 19 13 19 5 20 5 20 14 21 14 21 5 24 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">153.5269 -84.9726 33.1428 4.9368 -174.9767 176.3254 -5.138 2.3991 -179.0643 0.0138 -179.8529 0.079 -179.9301 -55.9627 65.7469 -175.963 -175.5336 -53.8239 64.4662 60.4059 -177.8844 -59.5943 -106.5976 74.8375 11.0435 -167.5215 136.9667 -41.5982 179.2861 -0.6265 -0.8531 179.2343 -179.9836 -0.119 0.1499 -179.9855 -179.9894 -0.1275 -0.1284 179.7335 -0.0652 179.9187 -179.9259 0.0581 -0.053 179.9566 179.963</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.985036"
                                 y3="-0.70853"
                                 z3="-0.247731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.883154"
                                 y3="-0.592655"
                                 z3="1.3048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.75106"
                                 y3="1.33362"
                                 z3="-1.185493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.171489"
                                 y3="1.362414"
                                 z3="0.400101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.898503"
                                 y3="-1.082995"
                                 z3="0.865719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.400794"
                                 y3="-0.756135"
                                 z3="-0.630202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.714301"
                                 y3="-2.235579"
                                 z3="-0.662906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.21059"
                                 y3="-0.023087"
                                 z3="0.466071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.166144"
                                 y3="0.215929"
                                 z3="-0.21849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.241499"
                                 y3="0.389087"
                                 z3="-0.616758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.100646"
                                 y3="1.208337"
                                 z3="-0.561034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.604817"
                                 y3="-0.918988"
                                 z3="0.499225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.433034"
                                 y3="1.041173"
                                 z3="-0.183383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.794299"
                                 y3="-0.11623"
                                 z3="0.527645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.518189"
                                 y3="-0.264609"
                                 z3="-1.623426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.005031"
                                 y3="-2.784278"
                                 z3="-1.295342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.667849"
                                 y3="-2.677694"
                                 z3="0.347132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.730775"
                                 y3="-2.418458"
                                 z3="-1.03799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.775879"
                                 y3="2.09412"
                                 z3="-1.116137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.898915"
                                 y3="-1.714364"
                                 z3="0.786941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.180961"
                                 y3="1.791595"
                                 z3="-0.43334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.564941"
                                 y3="1.867196"
                                 z3="-0.23712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.645873"
                                 y3="1.909403"
                                 z3="1.103056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.830782"
                                 y3="-0.292074"
                                 z3="0.845663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5492010 0.3607486 0.3277018</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.10842 -0.07651 -0.03863 -0.01704 0.07315 0.07716 0.08321 0.08777 0.09759 0.11466 0.12046 0.12745 0.13330 0.13862 0.15515 0.16434 0.17361 0.18050 0.18588 0.19420 0.20278 0.20692 0.22140 0.22939 0.23825 0.25478 0.26156 0.26577 0.28033 0.28911 0.29395 0.30896 0.32477 0.33004 0.33824 0.34214 0.34648 0.35974 0.37094 0.37655 0.38202 0.38684 0.39591 0.41223 0.42568 0.43710 0.44925 0.46022 0.46704 0.48435 0.48914 0.52797 0.54537 0.55320 0.55700 0.60054 0.60820 0.61261 0.61918 0.64921 0.66371 0.69206 0.71513 0.74937 0.76727 0.80037 0.81681 0.82477 0.84503 0.85417 0.87120 0.89770 0.91032 0.93299 0.94036 0.95664 0.96692 0.98670 1.01991 1.05063 1.08566 1.10372 1.11611 1.12246 1.13456 1.19323 1.23501 1.28950 1.29783 1.33814 1.35687 1.45912 1.65646 1.67492 1.79481 22.26939 22.42196 22.44998 22.53719 22.54569 22.58485 22.63126 22.64232 22.71526 31.45580 31.50023 41.51297 41.53760 41.55521</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="160">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13235 0.85927 0.94700 0.90224 1.02545 1.17586 1.23854 0.21043 0.33676 0.44261 1.13244 0.85925 0.97302 0.82788 1.05598 1.26797 1.08802 0.31665 0.40026 0.28571 1.13241 0.85926 0.96631 0.84850 1.25593 1.11973 1.04635 0.38969 0.29331 0.34515 1.15914 0.83125 0.82873 0.72896 1.10908 0.96238 1.07378 0.42405 0.17006 0.33832 1.15977 0.83032 0.89297 0.73403 0.94720 1.06973 0.90590 -0.08791 0.24797 0.28965 1.17444 0.81399 0.75083 0.56749 0.68039 0.94671 0.93166 0.00095 0.08484 0.13918 1.17418 0.81431 0.72523 0.70219 0.93544 0.85252 0.94959 0.21257 0.12321 0.23226 1.17453 0.81410 0.79352 0.22099 0.80266 0.85420 0.84018 0.13235 0.05237 0.10952 1.17429 0.81389 0.75577 0.44511 0.89324 0.90867 0.83556 -0.05898 -0.10978 0.13403 1.17451 0.81381 0.80778 0.18588 0.91472 0.80909 0.77229 0.06001 0.10008 0.13516 1.17440 0.81402 0.76032 0.52722 0.92544 0.90255 0.78299 0.01157 0.17004 0.20087 1.17443 0.81398 0.76577 0.57065 0.89432 0.90789 0.77617 0.14117 0.18382 0.18462 1.17437 0.81414 0.75838 0.49570 0.93118 0.89849 0.79891 0.04220 0.09930 0.16624 1.17445 0.81417 0.77311 0.49730 0.93710 0.85570 0.78241 0.13978 0.14878 0.19670 0.50704 0.23223 0.51008 0.26339 0.50495 0.23927 0.50892 0.26602 0.51038 0.21462 0.50796 0.20731 0.51512 0.24194 0.48517 0.15911 0.49523 0.17926 0.51415 0.23597</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9651 2.8199 -2.3721</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1761</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4476 -77.6334 -85.7542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4279 4.2395 6.4412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1641 3.9784 -4.1425 2.4279 4.2395 6.4412</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">138.0739 31.5741 1.9722 -2.1302 61.0655 -34.3010 18.2272 9.7488 1.4896 -16.4893</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3385.9513 -663.9327 -339.1210 -148.7386 114.1550 -128.4282 45.8697 -3.8508 48.8764 -641.6912 -678.2179 -172.6859 83.4011 -39.5312 -51.8324</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="-0.981618"
                                 y3="-0.759468"
                                 z3="-0.171845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.047662"
                                 y3="-0.583699"
                                 z3="1.275637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.705924"
                                 y3="1.344237"
                                 z3="-1.146772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.16384"
                                 y3="1.367162"
                                 z3="0.353778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.027053"
                                 y3="-1.092584"
                                 z3="0.840138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.435674"
                                 y3="-0.791118"
                                 z3="-0.589522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.822816"
                                 y3="-2.260065"
                                 z3="-0.66153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.290039"
                                 y3="-0.002043"
                                 z3="0.447978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.211271"
                                 y3="0.19212"
                                 z3="-0.184709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.22299"
                                 y3="0.338234"
                                 z3="-0.552593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.112754"
                                 y3="1.233091"
                                 z3="-0.525713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.714877"
                                 y3="-0.948289"
                                 z3="0.497931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.470787"
                                 y3="1.094649"
                                 z3="-0.177734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.880517"
                                 y3="-0.078825"
                                 z3="0.500273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.494209"
                                 y3="-0.285308"
                                 z3="-1.572109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.147607"
                                 y3="-2.802371"
                                 z3="-1.344294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.7883"
                                 y3="-2.717228"
                                 z3="0.339823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.85794"
                                 y3="-2.352038"
                                 z3="-1.033208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.734986"
                                 y3="2.115859"
                                 z3="-1.051354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.043867"
                                 y3="-1.765436"
                                 z3="0.778215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.200225"
                                 y3="1.872322"
                                 z3="-0.422538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.490147"
                                 y3="1.78144"
                                 z3="-0.300482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.682129"
                                 y3="1.951302"
                                 z3="1.00996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.927957"
                                 y3="-0.224745"
                                 z3="0.787671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.395103 0.000000 2.334965 4.555460 0.000000 3.092074 2.331700 2.879848 0.000000 4.147833 7.106351 4.880679 6.679375 0.000000 1.513187 2.473934 2.803979 2.465403 5.654750 0.000000 2.425200 2.839555 4.208050 3.782053 6.151341 1.520813 0.000000 2.507325 1.263858 3.321648 1.378231 6.422517 1.558520 2.558900 0.000000 2.390491 5.512793 2.434867 4.562049 2.449048 3.798794 4.744937 4.549702 0.000000 1.387601 4.338261 1.264245 3.244812 3.814409 2.484506 3.677244 3.244029 1.487882 0.000000 3.697385 6.670556 2.888428 5.351067 2.847851 4.978925 6.048177 5.627060 1.418653 2.501438 0.000000 2.784841 5.826200 3.717661 5.402219 1.363720 4.293522 4.863720 5.093826 1.421319 2.552268 2.442248 0.000000 4.823038 7.839402 4.294910 6.661460 2.452947 6.213853 7.148259 6.877720 2.433109 3.789020 1.408727 2.777290 0.000000 4.955338 7.981987 5.076742 7.192726 1.368070 6.448975 7.144388 7.171158 2.769023 4.256904 2.428736 2.333660 1.415844 0.000000 2.115065 3.257593 2.456479 2.624519 6.079059 1.106683 2.199273 2.189597 3.985398 2.566448 4.962317 4.737195 6.279311 6.706306 0.000000 2.628235 3.923871 4.394522 4.615321 5.871305 2.167442 1.102801 3.515570 4.646899 3.767538 5.925007 4.663710 6.936424 6.867198 2.551008 0.000000 2.712698 2.648337 4.800183 4.101642 6.058723 2.167471 1.101317 2.763272 4.973531 4.088163 6.354094 4.840739 7.346731 7.173566 3.107444 1.803882 0.000000 3.398743 2.914410 4.859068 4.029634 7.245604 2.157816 1.103669 2.835295 5.734945 4.547683 6.982828 5.947368 8.143815 8.209920 2.534077 1.795777 1.778401 0.000000 4.052281 6.792755 2.561747 5.151062 3.942244 5.104724 6.330422 5.655474 2.173966 2.691168 1.094663 3.433613 2.195243 3.439112 4.891102 6.272904 6.764187 7.158439 0.000000 2.452994 5.250486 4.054308 5.262900 2.095135 3.863575 4.155571 4.690561 2.187984 2.793100 3.440046 1.093866 3.870900 3.311871 4.498087 3.970615 3.972858 5.258619 4.346197 0.000000 5.817273 8.771744 4.987353 7.422083 3.429482 7.152409 8.152107 7.770142 3.437076 4.683500 2.185589 3.870409 1.093976 2.181919 7.126874 7.937088 8.395514 9.118781 2.555803 4.963637 0.000000 2.957773 3.240970 2.022574 1.026424 6.324597 2.589318 4.071215 2.093044 4.029869 2.699335 4.640917 5.076526 6.001624 6.684846 2.426623 4.713619 4.553779 4.415132 4.304346 5.121834 6.692103 0.000000 4.004709 2.574962 3.725294 1.020009 7.369342 3.410698 4.611715 2.070052 5.335478 4.124222 6.037780 6.147965 7.301280 7.846962 3.616719 5.522199 4.800332 4.766989 5.798381 6.016884 8.011854 1.779587 0.000000 6.010797 8.996038 6.159903 8.258306 2.090295 7.512690 8.143537 8.228029 3.864331 5.352150 3.431565 3.306259 2.190012 1.095911 7.788503 7.826432 8.121187 9.221332 4.365262 4.178513 2.528219 7.761259 8.883591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5595813 0.3456599 0.3132314</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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 28290 LenC2= 4976 LenP2D= 16950.</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= 160 RedAO= T EigKep= 1.40D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24.</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">-683.012682302343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.030988033351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018305731008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.018914847886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012073185466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.822184953825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.196729894060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.822176617433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008336392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.831349344657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009172727224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.119627318823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288277974166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.232731866261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113104547438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.271409684483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038677818222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.291400388737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019990704255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294263986425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002863597688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294471222881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207236455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294494266033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023043153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496732634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002466601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496837845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496872406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496874427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496874683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496874740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.294496874738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-683.294496875</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.808115779713e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.319459086581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.094169193467e+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=85137518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97318 IEndB=       97318 NGot=   939524096 MDV=   856473139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473139 LenY=   856447098</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=  12880 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">7.73110985e-01 1.10942279e+00 -9.33241474e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 7 7 6 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">0.010888809 -0.011595360 0.008014680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034138527 -0.038724738 0.045510859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018263276 0.058544033 -0.033437447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007143308 0.000400279 -0.006108050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004503586 -0.009216728 0.006244339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005301109 -0.004489776 -0.005045564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007461982 -0.010309453 0.002135507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019741950 0.042421495 -0.039003975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601666 0.000843837 -0.001328112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016258547 -0.042470814 0.025622291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998865 0.008542115 -0.005182814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002815471 -0.005964594 0.002465734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009243991 0.004563787 -0.000428933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004822328 -0.003025087 0.002679944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755984 -0.000613713 0.005731105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002669776 0.001056517 -0.004418700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094851 0.003166065 0.000604509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003225503 0.000598168 -0.001768393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001288293 -0.000240608 -0.000165734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003616770 0.004344245 -0.001538472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090867 0.002232001 -0.000601177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005774746 -0.001178962 -0.008353820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007355798 0.000627886 0.009033091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453355 0.000489407 -0.000660869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058544033</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015606926</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">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">-683.305610973497</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305679889035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068915537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305676948555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002940480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305680459661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003511106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633409080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047050581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633393199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633540619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633577505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633601581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633602227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633602282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305633602287</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">-683.305633602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.801651517531e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.295428999273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.082560208225e+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=85137518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97318 IEndB=       97318 NGot=   939524096 MDV=   856473139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473139 LenY=   856447098</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=  12880 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">
                  <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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.830549 -18.785774 -18.743644 -14.024371 -14.020202 -10.056441 -10.013541 -9.985140 -9.960959 -9.960367 -9.953909 -9.948522 -9.939941 -9.897834 -1.032004 -0.957906 -0.949347 -0.886724 -0.833952 -0.766074 -0.735424 -0.713706 -0.627714 -0.603702 -0.592948 -0.558378 -0.517198 -0.509192 -0.492564 -0.473764 -0.459665 -0.450177 -0.426794 -0.417158 -0.411698 -0.379299 -0.374103 -0.369143 -0.367957 -0.360373 -0.350764 -0.348223 -0.336504 -0.314228 -0.288746 -0.280082 -0.264825 -0.259250 -0.236274 -0.219377 -0.211726 -0.114473 -0.079938 -0.050020 -0.026475 0.060302 0.067396 0.074893 0.081765 0.092552 0.110932 0.117331 0.125953 0.131079 0.139761 0.152825 0.156312 0.165695 0.173561 0.179328 0.188190 0.194991 0.200404 0.216029 0.230426 0.236481 0.249755 0.253925 0.262301 0.278335 0.286632 0.290624 0.310010 0.321251 0.326521 0.328791 0.334935 0.339699 0.354721 0.366244 0.370086 0.375350 0.386890 0.393823 0.403525 0.420167 0.424746 0.435133 0.444290 0.457363 0.468926 0.484978 0.500582 0.530678 0.538290 0.549615 0.583188 0.601665 0.609072 0.611219 0.642970 0.656097 0.689754 0.703423 0.740486 0.763287 0.791044 0.809885 0.819129 0.833690 0.847528 0.868179 0.891150 0.909965 0.924947 0.938740 0.951945 0.958892 0.988914 1.024948 1.055902 1.087441 1.098263 1.105004 1.116820 1.146546 1.193152 1.234544 1.280396 1.292178 1.333766 1.351527 1.458172 1.653944 1.670358 1.779089 22.264022 22.409572 22.441669 22.531455 22.539178 22.578711 22.623825 22.632286 22.700530 31.450322 31.495411 41.504207 41.531008 41.546449</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.115168 29.117068 29.117641 22.045424 22.046480 15.956227 15.958338 15.958842 15.955896 15.954295 15.953100 15.954732 15.955081 15.955714 2.467646 2.595424 2.729732 1.830171 2.133325 1.744244 1.632065 1.673060 1.666131 1.584542 1.590248 1.847389 1.647845 1.372005 1.340752 1.383531 1.494995 1.543149 2.074125 1.447295 1.415222 1.430394 1.473579 1.716012 1.389411 1.771168 1.288959 1.500376 1.652455 1.844214 2.149247 1.588574 1.327140 2.405247 2.011294 1.915488 2.362118 1.834676 1.602363 2.248179 1.975198 2.375538 1.547638 1.871699 1.529550 1.302138 1.353516 1.326993 1.277473 1.409898 1.471387 1.748800 2.033284 1.424992 1.477820 1.246171 1.469128 1.545780 1.375656 1.365551 1.678885 1.308651 1.589374 1.257354 1.203762 1.403479 1.591542 1.350475 1.360164 1.566976 1.964696 1.879800 1.697165 2.018965 2.129473 2.235353 2.097036 1.678468 1.870351 1.917658 2.253645 1.636896 2.746997 2.032431 2.298470 1.929993 2.187844 2.630645 3.123293 1.929205 2.321470 2.406690 3.096913 2.012693 2.521420 2.235261 2.150350 2.306739 2.294337 2.619486 2.572940 2.431991 2.411961 2.687290 2.718880 2.850397 2.949217 2.984293 2.702007 2.935916 2.971395 2.923334 2.717015 2.964203 2.934574 2.885974 2.909672 2.656295 2.722872 2.653510 2.632498 2.736004 2.859770 3.067918 2.934084 2.905347 3.149039 3.242227 3.548930 5.125596 5.137627 5.359988 57.410079 57.409563 57.408389 57.396343 57.400864 57.401703 57.384462 57.390087 57.385314 80.074002 80.069444 105.847776 105.843152 105.842616</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.801651517531D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1438.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T08:06:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N C 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="24">-0.270513 -0.207187 -0.256634 -0.625761 0.010377 -0.090468 -0.721510 0.205585 0.208193 0.226681 -0.269429 -0.412826 -0.178911 -0.319486 0.260732 0.226522 0.255776 0.225065 0.274998 0.284735 0.242946 0.355725 0.325506 0.249884</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13242 0.85922 0.95152 0.91289 1.01805 1.16070 1.22938 0.22578 0.33856 0.44125 1.13253 0.85918 0.97592 0.85091 1.05269 1.25477 1.06628 0.32622 0.41487 0.31164 1.13250 0.85920 0.96838 0.87296 1.26021 1.08425 1.03964 0.41692 0.30137 0.36372 1.15915 0.83125 0.82831 0.73649 1.09544 0.96286 1.07979 0.39896 0.16682 0.35594 1.15982 0.83027 0.89606 0.74727 0.94677 1.06656 0.89296 -0.06953 0.23891 0.28874 1.17450 0.81396 0.75055 0.58197 0.66245 0.94540 0.92555 0.00867 0.09636 0.13036 1.17420 0.81433 0.72558 0.70659 0.93018 0.85014 0.94948 0.19741 0.12532 0.23021 1.17458 0.81415 0.79269 0.22838 0.80062 0.85149 0.81717 0.12888 0.05809 0.11592 1.17433 0.81392 0.75456 0.46008 0.88289 0.90732 0.82914 -0.07441 -0.11349 0.14854 1.17461 0.81383 0.80664 0.23384 0.89991 0.79529 0.75494 0.05462 0.09307 0.14164 1.17443 0.81403 0.76141 0.53682 0.92015 0.90427 0.77039 0.01135 0.16532 0.20063 1.17444 0.81399 0.76645 0.56579 0.88920 0.91490 0.76909 0.14394 0.18531 0.18930 1.17440 0.81416 0.75797 0.50623 0.92419 0.89876 0.79100 0.03457 0.09862 0.17744 1.17447 0.81417 0.77405 0.49927 0.94008 0.85384 0.77277 0.14046 0.14370 0.20013 0.51058 0.23142 0.50822 0.26993 0.50522 0.23899 0.50572 0.26670 0.50920 0.21208 0.51189 0.20402 0.51241 0.24701 0.47471 0.15828 0.48862 0.18072 0.51505 0.23447</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N C 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="24">-0.269763 -0.245020 -0.299157 -0.615012 0.002141 -0.089768 -0.703446 0.218027 0.217106 0.231623 -0.258803 -0.412414 -0.177331 -0.312950 0.258001 0.221850 0.255785 0.227586 0.278718 0.284095 0.240588 0.367003 0.330664 0.250479</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">8.06521745e-01 1.09304515e+00 -9.68033183e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0500 2.7782 -2.4605</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2397</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5697 5.2626 6.3743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8084 4.7136 -3.9052 2.5697 5.2626 6.3743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">146.9378 32.2976 0.2663 -3.5239 66.4053 -40.3480 18.0288 8.8203 0.7155 -16.3335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3607.7916 -679.4625 -322.3993 -159.6968 134.1634 -138.4801 43.3068 -3.2988 46.4815 -667.5845 -711.4584 -171.7720 86.8362 -39.2898 -54.6588</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">-683.3056336</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.935E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.39E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6010014,3.5044286,-2.9034272,1.9104948,3.9125778,4.7390998</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8065217 1.0930451 -0.9680332</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="-0.98161824"
                        y3="-0.75946799"
                        z3="-0.17184454">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000229192 -0.000189501 0.000060611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042338 -0.000051568 0.000079673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033400 -0.000040971 -0.000013526</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013321 0.000014382 -0.000002024</array>
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                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.5" size="3">0.000229032 -0.000022962 -0.000021847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000052112 -0.000072104 -0.000008121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056426 0.000043425 -0.000041594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043393 -0.000078763 0.000025280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000111663 0.000286859 -0.000051681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058284 0.000023844 -0.000021817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013150 0.000014010 -0.000020238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000056131 -0.000006151 0.000014726</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021909 0.000010927 0.000011730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002646 -0.000000124 -0.000010343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026050 0.000004879 -0.000010670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002565 0.000022927 0.000006424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002702 0.000000195 0.000001837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001294 0.000009136 -0.000002287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008847 0.000005747 -0.000000428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008058 0.000005982 0.000003114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000346 0.000004827 0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003791 0.000003132 -0.000004814</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.04766221"
                        y3="-0.583699"
                        z3="1.27563742"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7059245"
                        y3="1.34423674"
                        z3="-1.14677183"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16384007"
                        y3="1.36716158"
                        z3="0.35377819"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.02705315"
                        y3="-1.0925837"
                        z3="0.84013756"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.43567392"
                        y3="-0.79111784"
                        z3="-0.58952194"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82281615"
                        y3="-2.26006524"
                        z3="-0.66153042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.29003937"
                        y3="-0.00204295"
                        z3="0.44797807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21127115"
                        y3="0.19211959"
                        z3="-0.18470884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22298967"
                        y3="0.33823389"
                        z3="-0.55259326"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11275384"
                        y3="1.2330915"
                        z3="-0.52571286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.71487696"
                        y3="-0.94828886"
                        z3="0.49793124"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.47078742"
                        y3="1.09464863"
                        z3="-0.17773444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88051725"
                        y3="-0.0788252"
                        z3="0.5002729"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.49420916"
                        y3="-0.28530792"
                        z3="-1.57210862"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.14760653"
                        y3="-2.80237145"
                        z3="-1.34429407"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.78830031"
                        y3="-2.71722845"
                        z3="0.33982345"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.85793998"
                        y3="-2.35203781"
                        z3="-1.03320848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.73498559"
                        y3="2.11585947"
                        z3="-1.05135444"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.04386728"
                        y3="-1.76543625"
                        z3="0.77821545"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20022534"
                        y3="1.87232188"
                        z3="-0.42253812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.49014728"
                        y3="1.78144036"
                        z3="-0.3004821"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.68212898"
                        y3="1.95130233"
                        z3="1.00995964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92795738"
                        y3="-0.22474531"
                        z3="0.78767105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10789999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183034</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10N2O3)]</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="-0.98162"
                        y3="-0.75947"
                        z3="-0.17185"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.04766"
                        y3="-0.5837"
                        z3="1.27564"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.70592"
                        y3="1.34424"
                        z3="-1.14677"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16384"
                        y3="1.36716"
                        z3="0.35378"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.02705"
                        y3="-1.09258"
                        z3="0.84014"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.43567"
                        y3="-0.79112"
                        z3="-0.58952"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82282"
                        y3="-2.26006"
                        z3="-0.66153"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.29004"
                        y3="-0.00204"
                        z3="0.44798"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21127"
                        y3="0.19212"
                        z3="-0.18471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22299"
                        y3="0.33823"
                        z3="-0.55259"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11275"
                        y3="1.23309"
                        z3="-0.52571"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.71488"
                        y3="-0.94829"
                        z3="0.49793"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.47079"
                        y3="1.09465"
                        z3="-0.17773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88052"
                        y3="-0.07883"
                        z3="0.50027"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.49421"
                        y3="-0.28531"
                        z3="-1.57211"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.14761"
                        y3="-2.80237"
                        z3="-1.34429"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.7883"
                        y3="-2.71723"
                        z3="0.33982"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.85794"
                        y3="-2.35204"
                        z3="-1.03321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.73499"
                        y3="2.11586"
                        z3="-1.05135"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.04387"
                        y3="-1.76544"
                        z3="0.77822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20022"
                        y3="1.87232"
                        z3="-0.42254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.49015"
                        y3="1.78144"
                        z3="-0.30048"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.68213"
                        y3="1.9513"
                        z3="1.00996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92796"
                        y3="-0.22475"
                        z3="0.78767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10789999999997</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/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/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-29483.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=000183034-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">000183034</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 14 14 12 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="24">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 2 2 0 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="24">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">0.000293 0.000067 0.019335 0.006491</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.091678e-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">849.3980369994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-0.981618"
                                 y3="-0.759468"
                                 z3="-0.171845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.047662"
                                 y3="-0.583699"
                                 z3="1.275637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.705924"
                                 y3="1.344237"
                                 z3="-1.146772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.16384"
                                 y3="1.367162"
                                 z3="0.353778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.027053"
                                 y3="-1.092584"
                                 z3="0.840138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.435674"
                                 y3="-0.791118"
                                 z3="-0.589522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.822816"
                                 y3="-2.260065"
                                 z3="-0.66153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.290039"
                                 y3="-0.002043"
                                 z3="0.447978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.211271"
                                 y3="0.19212"
                                 z3="-0.184709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.22299"
                                 y3="0.338234"
                                 z3="-0.552593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.112754"
                                 y3="1.233091"
                                 z3="-0.525713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.714877"
                                 y3="-0.948289"
                                 z3="0.497931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.470787"
                                 y3="1.094649"
                                 z3="-0.177734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.880517"
                                 y3="-0.078825"
                                 z3="0.500273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.494209"
                                 y3="-0.285308"
                                 z3="-1.572109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.147607"
                                 y3="-2.802371"
                                 z3="-1.344294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.7883"
                                 y3="-2.717228"
                                 z3="0.339823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.85794"
                                 y3="-2.352038"
                                 z3="-1.033208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.734986"
                                 y3="2.115859"
                                 z3="-1.051354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.043867"
                                 y3="-1.765436"
                                 z3="0.778215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.200225"
                                 y3="1.872322"
                                 z3="-0.422538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.490147"
                                 y3="1.78144"
                                 z3="-0.300482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.682129"
                                 y3="1.951302"
                                 z3="1.00996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.927957"
                                 y3="-0.224745"
                                 z3="0.787671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.395103 0.000000 2.334966 4.555460 0.000000 3.092075 2.331700 2.879848 0.000000 4.147833 7.106350 4.880679 6.679375 0.000000 1.513187 2.473933 2.803980 2.465403 5.654750 0.000000 2.425200 2.839554 4.208050 3.782053 6.151340 1.520812 0.000000 2.507325 1.263857 3.321648 1.378232 6.422517 1.558520 2.558900 0.000000 2.390491 5.512793 2.434867 4.562049 2.449049 3.798794 4.744937 4.549702 0.000000 1.387601 4.338260 1.264245 3.244811 3.814409 2.484506 3.677244 3.244028 1.487882 0.000000 3.697384 6.670556 2.888427 5.351068 2.847851 4.978925 6.048176 5.627060 1.418653 2.501438 0.000000 2.784841 5.826200 3.717661 5.402219 1.363720 4.293522 4.863719 5.093826 1.421319 2.552268 2.442247 0.000000 4.823038 7.839401 4.294909 6.661460 2.452948 6.213853 7.148259 6.877719 2.433109 3.789020 1.408726 2.777290 0.000000 4.955338 7.981987 5.076741 7.192726 1.368070 6.448975 7.144387 7.171158 2.769023 4.256904 2.428736 2.333660 1.415844 0.000000 2.115065 3.257593 2.456480 2.624520 6.079059 1.106683 2.199273 2.189597 3.985398 2.566448 4.962317 4.737195 6.279310 6.706306 0.000000 2.628235 3.923870 4.394522 4.615321 5.871305 2.167441 1.102801 3.515569 4.646900 3.767538 5.925007 4.663711 6.936424 6.867198 2.551007 0.000000 2.712698 2.648337 4.800183 4.101642 6.058722 2.167470 1.101316 2.763271 4.973531 4.088162 6.354093 4.840738 7.346730 7.173565 3.107444 1.803881 0.000000 3.398743 2.914409 4.859069 4.029634 7.245604 2.157816 1.103669 2.835295 5.734945 4.547682 6.982828 5.947368 8.143815 8.209919 2.534078 1.795777 1.778400 0.000000 4.052281 6.792755 2.561747 5.151062 3.942244 5.104724 6.330421 5.655474 2.173965 2.691168 1.094663 3.433612 2.195242 3.439111 4.891102 6.272904 6.764187 7.158439 0.000000 2.452993 5.250486 4.054308 5.262900 2.095135 3.863574 4.155570 4.690560 2.187984 2.793099 3.440045 1.093866 3.870900 3.311871 4.498087 3.970615 3.972858 5.258618 4.346196 0.000000 5.817273 8.771743 4.987353 7.422082 3.429483 7.152409 8.152107 7.770141 3.437075 4.683500 2.185588 3.870409 1.093976 2.181918 7.126874 7.937088 8.395513 9.118781 2.555802 4.963636 0.000000 2.957773 3.240970 2.022574 1.026423 6.324597 2.589318 4.071214 2.093044 4.029868 2.699334 4.640917 5.076525 6.001623 6.684845 2.426623 4.713619 4.553779 4.415131 4.304346 5.121833 6.692102 0.000000 4.004709 2.574962 3.725294 1.020009 7.369342 3.410698 4.611714 2.070052 5.335477 4.124221 6.037780 6.147965 7.301279 7.846962 3.616719 5.522199 4.800332 4.766989 5.798382 6.016883 8.011853 1.779588 0.000000 6.010797 8.996038 6.159902 8.258305 2.090295 7.512689 8.143537 8.228028 3.864331 5.352150 3.431564 3.306259 2.190012 1.095911 7.788503 7.826432 8.121186 9.221332 4.365261 4.178513 2.528219 7.761258 8.883590 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N2O3</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="0.744801"
                                 y3="-0.574514"
                                 z3="0.259255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.780508"
                                 y3="-0.366212"
                                 z3="-1.246672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.260984"
                                 y3="1.634111"
                                 z3="0.842317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.70674"
                                 y3="1.62391"
                                 z3="-0.678111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.209805"
                                 y3="-1.475095"
                                 z3="-0.609402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.194254"
                                 y3="-0.387874"
                                 z3="0.651663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.724683"
                                 y3="-1.774478"
                                 z3="0.981575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.967879"
                                 y3="0.279293"
                                 z3="-0.525358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.53147"
                                 y3="0.145131"
                                 z3="0.136185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.119225"
                                 y3="0.494754"
                                 z3="0.447824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.531983"
                                 y3="1.137741"
                                 z3="0.298287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.918829"
                                 y3="-1.143818"
                                 z3="-0.320665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.869161"
                                 y3="0.806672"
                                 z3="0.003574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.159841"
                                 y3="-0.504637"
                                 z3="-0.444296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.201059"
                                 y3="0.291126"
                                 z3="1.52554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.105439"
                                 y3="-2.247081"
                                 z3="1.762187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.736995"
                                 y3="-2.406938"
                                 z3="0.080054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.763292"
                                 y3="-1.696071"
                                 z3="1.346581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.244136"
                                 y3="2.133811"
                                 z3="0.649394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.169885"
                                 y3="-1.928863"
                                 z3="-0.459698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.672291"
                                 y3="1.540952"
                                 z3="0.115818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.994433"
                                 y3="2.082342"
                                 z3="-0.098452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.165657"
                                 y3="2.126969"
                                 z3="-1.437548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.187297"
                                 y3="-0.801738"
                                 z3="-0.68322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O3/c1-6(8(10)12)14-9(13)7-3-2-4-11-5-7/h2-6H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,11,14,12,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:24OO1O1NN2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;;s1s3s9;s9;s5s9;s11;s5s13;s6;s7;s7;s7;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5595813 0.3456600 0.3132315</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= 5460 NPrTT= 28290 LenC2= 4976 LenP2D= 16950.</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= 160 RedAO= T EigKep= 1.40D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24.</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">-683.021613968885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.004827386179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016786582706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.939867652791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064959733389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.809932309776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.129935343015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.298993633250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.489061323474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.292905092882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006088540368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.302250991241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009345898359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305558769130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003307777888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305586075681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027306552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305594367192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008291511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687081597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092714405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305681378843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005702754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687622722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006243879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687845195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687861316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687869073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687869494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687869537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.305687869548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-683.305687870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.801648922023e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.295428474850e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.082559857779e+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=85137782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97582 IEndB=       97582 NGot=   939524096 MDV=   856472875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472875 LenY=   856446834</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=  12880 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523692 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=85047429.</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= 12880 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.24D+02 8.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.30D+02 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 6.63D-01 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.16D-04 2.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 8.00D-08 3.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 5.66D-12 3.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 8.54D-16 2.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.99D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 353 with 75 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 121.30 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">174.414 -6.302 118.151 2.734 9.236 71.329</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">289.882 -16.472 264.789 3.803 49.541 121.153</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">PT968.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T08:10:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.83055 -18.78578 -18.74365 -14.02438 -14.02021 -10.05645 -10.01355 -9.98515 -9.96097 -9.96037 -9.95391 -9.94853 -9.93995 -9.89783 -1.03201 -0.95791 -0.94935 -0.88673 -0.83396 -0.76608 -0.73543 -0.71371 -0.62772 -0.60370 -0.59295 -0.55838 -0.51720 -0.50920 -0.49257 -0.47377 -0.45967 -0.45018 -0.42680 -0.41716 -0.41171 -0.37930 -0.37411 -0.36915 -0.36796 -0.36037 -0.35077 -0.34823 -0.33651 -0.31423 -0.28875 -0.28008 -0.26483 -0.25926 -0.23628 -0.21938 -0.21173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.11448 -0.07995 -0.05003 -0.02648 0.06029 0.06738 0.07488 0.08176 0.09252 0.11092 0.11732 0.12595 0.13107 0.13975 0.15281 0.15631 0.16567 0.17355 0.17933 0.18817 0.19497 0.20037 0.21601 0.23038 0.23638 0.24974 0.25390 0.26220 0.27829 0.28659 0.29060 0.31001 0.32119 0.32651 0.32876 0.33489 0.33967 0.35470 0.36620 0.37006 0.37535 0.38682 0.39381 0.40352 0.42009 0.42473 0.43506 0.44426 0.45738 0.46893 0.48496 0.50058 0.53067 0.53832 0.54960 0.58320 0.60169 0.60908 0.61122 0.64294 0.65611 0.68976 0.70344 0.74049 0.76326 0.79103 0.80985 0.81912 0.83369 0.84752 0.86818 0.89114 0.90994 0.92492 0.93871 0.95193 0.95888 0.98892 1.02492 1.05581 1.08744 1.09824 1.10500 1.11674 1.14653 1.19314 1.23452 1.28040 1.29214 1.33371 1.35151 1.45815 1.65390 1.67034 1.77907 22.26401 22.40956 22.44166 22.53145 22.53917 22.57870 22.62382 22.63228 22.70052 31.45031 31.49541 41.50420 41.53100 41.54645</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N C 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="24">-0.269630 -0.244921 -0.299078 -0.614915 0.002185 -0.089829 -0.703456 0.217823 0.217191 0.231330 -0.258797 -0.412442 -0.177316 -0.312963 0.258066 0.221851 0.255787 0.227590 0.278706 0.284079 0.240587 0.367024 0.330667 0.250461</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.269630 -0.244921 -0.299078 0.082776 0.002185 0.168237 0.001772 0.217823 0.217191 0.231330 0.019909 -0.128363 0.063271 -0.062502</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.12033875e-01 1.16660116e+00 7.67816611e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74414478e+02 -6.30169434e+00 1.18150756e+02 2.73411027e+00 9.23591500e+00 7.13293226e+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">-0.0005 -0.0004 0.0003 3.1246 4.8499 12.4347 40.0925 44.9871 68.7988</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">40.0734 44.9641 68.7964 101.9786 134.5133 158.9257 184.4217 225.7506 266.1692 284.5293 308.8306 361.4032 377.0118 430.0401 452.3132 483.4004 566.6892 608.0535 615.2801 678.5895 692.1406 703.6792 717.4053 730.6983 785.8967 797.0516 832.7224 841.1476 941.2731 967.9236 998.0548 1005.5492 1011.4160 1022.0467 1061.8465 1082.3955 1099.2178 1107.8466 1155.3647 1197.3572 1251.1676 1275.1501 1311.3491 1317.5617 1329.0337 1358.0079 1398.8745 1407.8227 1455.2951 1458.1150 1464.4582 1545.8628 1573.8639 1584.8111 1613.8907 1653.9469 3009.6032 3023.2917 3106.7479 3124.5964 3138.1524 3156.2624 3165.6803 3176.5808 3426.8935 3625.8317</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.5414 7.3265 6.3641 4.8096 6.0848 4.7251 1.0882 4.2168 4.7208 4.8562 4.0705 4.9435 3.0985 4.7945 4.8685 3.6916 3.3069 5.8809 1.5778 5.0136 3.2862 3.8529 1.8542 1.4233 3.5627 4.0879 1.7312 4.8536 1.3724 1.5008 3.8751 1.3836 1.7036 4.3736 1.6849 3.2373 2.0440 1.5985 2.4451 1.3211 2.3445 1.7009 5.3922 1.6871 1.2490 2.8633 1.2411 2.1399 2.0210 1.0721 1.0559 5.7434 2.9310 5.4321 1.9018 5.7190 1.0368 1.0846 1.0993 1.1008 1.0889 1.0914 1.0928 1.1004 1.0523 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0043 0.0087 0.0177 0.0295 0.0649 0.0703 0.0218 0.1266 0.1971 0.2316 0.2287 0.3804 0.2595 0.5224 0.5868 0.5083 0.6257 1.2811 0.3519 1.3602 0.9275 1.1241 0.5622 0.4477 1.2965 1.5301 0.7073 2.0233 0.7164 0.8284 2.2743 0.8243 1.0268 2.6917 1.1193 2.2346 1.4551 1.1559 1.9231 1.1160 2.1624 1.6295 5.4633 1.7255 1.2999 3.1111 1.4309 2.4988 2.5218 1.3430 1.3342 8.0865 4.2775 8.0385 2.9186 9.2175 5.5331 5.8409 6.2513 6.3321 6.3179 6.4060 6.4526 6.5420 7.2808 8.5124</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.5299 2.0827 6.1165 0.9294 3.0039 0.3127 0.5417 12.7620 10.2157 10.5628 2.7885 2.5476 1.6565 4.6224 2.9758 13.1739 17.6478 3.3615 88.1034 6.4487 75.1208 84.8720 48.0045 107.0002 0.7848 1.6280 20.3503 22.0216 1.3538 2.0584 46.1716 0.5152 35.9737 6.1169 134.8280 131.0864 2.0450 10.8987 7.4822 5.6958 240.0960 72.9331 6.4997 32.0690 2.2841 34.6133 31.5931 30.2010 19.4909 8.1325 11.0339 20.1290 230.8141 58.3761 38.3732 299.1295 9.2826 11.4888 16.6425 11.5186 9.2833 7.0451 4.8571 15.6772 96.0008 73.9368</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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