<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.09219"
                        y3="-0.98789"
                        z3="0.76922"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.76984"
                        y3="0.93985"
                        z3="-0.20107"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.42913"
                        y3="-2.42496"
                        z3="0.89786"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.03332"
                        y3="-1.01434"
                        z3="0.54122"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.4354"
                        y3="2.0304"
                        z3="-0.2731"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.85536"
                        y3="-1.31954"
                        z3="0.61396"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.40927"
                        y3="0.49743"
                        z3="0.13113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08546"
                        y3="1.78838"
                        z3="-0.20656"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.49871"
                        y3="-0.53332"
                        z3="0.40606"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87167"
                        y3="-0.26453"
                        z3="0.33464"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.86471"
                        y3="0.23417"
                        z3="0.18341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80312"
                        y3="2.93762"
                        z3="-0.49209"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30798"
                        y3="1.03913"
                        z3="-0.01262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.48063"
                        y3="-1.45346"
                        z3="0.86906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.93903"
                        y3="-1.98466"
                        z3="-0.47078"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.14111"
                        y3="-1.54126"
                        z3="0.67477"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.26866"
                        y3="3.79075"
                        z3="-0.94343"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.6370"
                        y3="2.66008"
                        z3="-1.16743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.28667"
                        y3="3.3094"
                        z3="0.4289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.38505"
                        y3="1.27645"
                        z3="-0.07858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.37198"
                        y3="-2.23846"
                        z3="1.64065"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.10396"
                        y3="-0.61895"
                        z3="1.23663"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.91341"
                        y3="-2.48309"
                        z3="-0.39155"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04485"
                        y3="-1.17524"
                        z3="-1.20884"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22798"
                        y3="-2.71158"
                        z3="-0.88508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1072999999999</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/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/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-26842.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=000287239.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">000287239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 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="25">15.9949146 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="25">0 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="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 4 5 5 6 7 7 7 8 9 9 10 12 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">11 14 11 6 6 8 13 10 8 9 11 12 10 16 13 17 18 19 20 15 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3742 1.4678 1.2104 1.2183 1.219 1.3731 1.3461 1.4693 1.4231 1.4009 1.48 1.4805 1.4008 1.1027 1.4179 1.1033 1.1084 1.1047 1.1049 1.5124 1.1061 1.1046 1.0973 1.1005 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 8 3 3 4 8 8 9 5 5 7 7 7 10 6 6 9 1 1 2 8 8 8 17 17 18 5 5 10 1 1 1 15 15 21 14 14 14 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">14 13 4 10 10 9 11 11 7 12 12 10 16 16 9 13 13 2 7 7 17 18 19 18 19 19 10 20 20 15 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">117.8823 119.8778 125.39 117.4911 117.1189 119.255 120.7708 119.9724 120.8744 116.3538 122.7699 118.9506 120.6756 120.3739 120.5779 120.0491 119.373 122.0125 109.6359 128.3501 112.8554 112.0056 111.296 107.9886 107.0302 105.2452 121.6681 117.5298 120.8021 109.7455 100.3494 108.4695 113.4841 112.8992 111.0689 111.3888 111.404 111.7464 107.2849 107.5511 107.2265</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">14 14 11 11 11 13 13 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 5 7 7 7 7 7 16 16 6 6 9 9 1 1 1 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">11 11 14 14 14 8 8 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">2 7 15 21 22 7 12 10 20 9 13 9 13 5 12 5 12 10 16 10 16 1 2 1 2 17 18 19 17 18 19 6 13 6 13 5 20 5 20 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">2.5909 -177.8231 77.9889 -162.2792 -45.7741 -0.21 179.3027 -0.0776 179.9335 0.4603 -179.4558 -179.5772 0.5067 0.3929 -179.0878 -179.1249 1.3945 -0.2834 179.7116 179.2382 -0.7668 -168.6681 10.8842 11.8176 -168.6301 12.9193 135.0478 -107.4403 -167.5782 -45.4497 72.0623 -179.9086 0.0081 0.0965 -179.9869 -179.9024 0.086 0.1804 -179.8311 171.0515 -69.1952 50.7263 59.7014 179.4546 -60.6239 -67.8169 51.9364 171.8579</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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6105 NPrTT= 31720 LenC2= 5530 LenP2D= 18707.</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= 170 RedAO= T EigKep= 1.02D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 16 out of a maximum of 124</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="69">0.00102 0.00248 0.00548 0.00748 0.00779 0.01514 0.01608 0.01672 0.01821 0.01975 0.02074 0.02091 0.02179 0.02674 0.05152 0.05465 0.05682 0.05843 0.05959 0.07091 0.07424 0.09703 0.11691 0.13766 0.15589 0.15815 0.15999 0.16003 0.16005 0.16034 0.16126 0.16282 0.20421 0.23139 0.23403 0.24440 0.24982 0.24999 0.25017 0.25091 0.25426 0.25629 0.27877 0.30506 0.31193 0.32777 0.33052 0.33109 0.33190 0.33226 0.33362 0.33427 0.33746 0.33941 0.34059 0.35009 0.35380 0.37020 0.38018 0.41513 0.43736 0.45063 0.49378 0.49740 0.53181 0.62495 0.69510 0.96028 0.98922</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29589614D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146857 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.63660 2.83127 2.37285 2.43910 2.43873 2.60386 2.56589 2.79911 2.71795 2.67435 2.83231 2.84848 2.65333 2.06290 2.67033 2.07853 2.08700 2.08686 2.06743 2.89260 2.08119 2.08590 2.08944 2.08381 2.08512 2.03595 2.08707 2.17240 2.05752 2.05327 2.07609 2.12328 2.08381 2.11173 2.00626 2.16520 2.06947 2.10652 2.10720 2.08947 2.09788 2.09583 2.14771 1.93836 2.19711 1.89502 1.94264 1.94486 1.92162 1.92337 1.83620 2.12617 2.05118 2.10583 1.93099 1.80349 1.89171 1.95858 1.94649 1.92656 1.91018 1.93765 1.93691 1.88656 1.88748 1.90369 0.02758 -3.11967 1.50794 -2.67563 -0.63134 -0.00118 3.13898 -0.00221 3.13944 -0.00080 -3.14104 3.14042 0.00018 0.00359 -3.13643 -3.13434 0.00883 -0.00259 3.13897 3.13542 -0.00620 -3.09496 0.04078 0.05031 -3.09714 -0.01852 2.09939 -2.14001 3.12158 -1.04369 1.00009 -3.14088 -0.00064 0.00074 3.14099 -3.13978 0.00174 0.00316 -3.13850 3.05053 -1.15154 0.96873 1.04627 3.12739 -1.03553 -1.12565 0.95547 3.07574</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">-0.00009 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00010 -0.00004 0.00005 -0.00005 0.00006 -0.00008 0.00002 0.00001 0.00006 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00004 -0.00007 0.00008 -0.00006 -0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00017 0.00009 -0.00002 0.00006 0.00004 0.00002 -0.00015 -0.00040 0.00008 -0.00011 0.00017 -0.00020 0.00007 0.00002 0.00015 0.00001 0.00001 0.00007 0.00001 -0.00008 -0.00001 -0.00001 0.00000 0.00008 0.00002 0.00004 0.00008 -0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00006 -0.00009 0.00004 0.00005 0.00023 -0.00008 -0.00015 0.00014 0.00015 -0.00029 0.00015 -0.00001 -0.00014 0.00010 0.00015 0.00008 0.00005 -0.00021 -0.00018 0.00012 0.00001 -0.00013 -0.00020 0.00008 -0.00006 0.00008 0.00006 0.00002 0.00013 0.00004 0.00008 -0.00016 0.00005 -0.00015 0.00019 0.00007 0.00102 0.00107 0.00111 0.00013 0.00020 0.00019 0.00006 0.00000 -0.00003 0.00008 0.00005 -0.00030 -0.00038 -0.00021 -0.00029 0.00016 0.00012 0.00007 0.00003 0.00122 0.00110 0.00131 0.00119 0.00154 0.00176 0.00168 0.00162 0.00184 0.00176 0.00011 0.00014 0.00015 0.00018 -0.00029 -0.00017 -0.00033 -0.00020 0.00102 0.00093 0.00083 0.00099 0.00090 0.00080 0.00086 0.00077 0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">-0.00009 0.00007 0.00001 0.00001 -0.00001 0.00002 -0.00007 0.00001 0.00000 -0.00006 0.00000 -0.00009 0.00001 0.00002 0.00005 0.00000 0.00006 -0.00003 0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00003 0.00004 -0.00003 0.00003 0.00000 0.00006 -0.00001 -0.00005 -0.00008 0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00007 0.00021 -0.00014 -0.00007 0.00005 -0.00010 0.00021 -0.00023 0.00018 -0.00011 0.00004 0.00003 -0.00007 -0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00003 0.00008 -0.00007 0.00007 -0.00007 0.00003 -0.00004 -0.00031 -0.00029 0.00019 0.00016 0.00013 0.00028 -0.00017 -0.00027 -0.00007 -0.00003 -0.00010 0.00000 -0.00007 -0.00017 0.00032 -0.00041 0.00009 0.00003 -0.00010 0.00026 0.00013 -0.00007 -0.00005 -0.00031 -0.00029 -0.00133 -0.00165 -0.00172 -0.00179 -0.00212 -0.00219 -0.00008 -0.00001 0.00005 0.00012 0.00020 0.00000 0.00013 -0.00007 0.00049 0.00042 0.00037 0.00055 0.00047 0.00042 0.00057 0.00049 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">-0.00027 0.00016 -0.00001 0.00008 0.00003 0.00004 -0.00022 -0.00039 0.00008 -0.00016 0.00017 -0.00029 0.00008 0.00004 0.00020 0.00001 0.00007 0.00003 0.00002 -0.00013 -0.00004 0.00001 0.00000 0.00010 0.00004 0.00008 0.00012 -0.00008 0.00005 0.00003 0.00001 -0.00002 0.00002 -0.00017 0.00012 0.00005 0.00026 -0.00009 -0.00016 0.00018 0.00019 -0.00036 0.00036 -0.00015 -0.00021 0.00015 0.00005 0.00029 -0.00018 -0.00002 -0.00029 0.00016 0.00004 -0.00020 -0.00022 0.00005 -0.00001 0.00008 0.00009 -0.00001 0.00021 -0.00002 0.00015 -0.00023 0.00008 -0.00019 -0.00012 -0.00022 0.00121 0.00123 0.00124 0.00041 0.00003 -0.00008 -0.00001 -0.00002 -0.00013 0.00009 -0.00002 -0.00047 -0.00006 -0.00062 -0.00020 0.00019 0.00002 0.00033 0.00016 0.00116 0.00105 0.00101 0.00090 0.00021 0.00011 -0.00004 -0.00018 -0.00028 -0.00043 0.00003 0.00013 0.00019 0.00030 -0.00009 -0.00016 -0.00020 -0.00027 0.00152 0.00135 0.00120 0.00154 0.00138 0.00122 0.00143 0.00126 0.00110</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.63634 2.83143 2.37284 2.43917 2.43876 2.60390 2.56567 2.79871 2.71803 2.67419 2.83248 2.84820 2.65341 2.06294 2.67052 2.07854 2.08707 2.08689 2.06745 2.89247 2.08115 2.08590 2.08944 2.08390 2.08515 2.03603 2.08719 2.17232 2.05757 2.05329 2.07610 2.12325 2.08383 2.11156 2.00638 2.16524 2.06972 2.10642 2.10704 2.08965 2.09807 2.09547 2.14807 1.93821 2.19689 1.89516 1.94269 1.94515 1.92144 1.92334 1.83591 2.12633 2.05122 2.10563 1.93077 1.80354 1.89171 1.95867 1.94658 1.92655 1.91039 1.93763 1.93707 1.88633 1.88756 1.90349 0.02747 -3.11989 1.50915 -2.67439 -0.63011 -0.00076 3.13901 -0.00229 3.13944 -0.00082 -3.14117 3.14050 0.00016 0.00312 -3.13648 -3.13495 0.00863 -0.00240 3.13899 3.13576 -0.00604 -3.09381 0.04182 0.05132 -3.09624 -0.01830 2.09951 -2.14005 3.12141 -1.04397 0.99966 -3.14086 -0.00051 0.00094 3.14129 -3.13988 0.00158 0.00296 -3.13877 3.05205 -1.15019 0.96993 1.04781 3.12876 -1.03431 -1.12422 0.95673 3.07684</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">0.000095 0.000026 0.005730 0.001469</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">-1.431964e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 4 5 5 6 7 7 7 8 9 9 10 12 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">11 14 11 6 6 8 13 10 8 9 11 12 10 16 13 17 18 19 20 15 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3952 1.4982 1.2557 1.2907 1.2905 1.3779 1.3578 1.4812 1.4383 1.4152 1.4988 1.5074 1.4041 1.0916 1.4131 1.0999 1.1044 1.1043 1.094 1.5307 1.1013 1.1038 1.1057 1.1027 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 8 3 3 4 8 8 9 5 5 7 7 7 10 6 6 9 1 1 2 8 8 8 17 17 18 5 5 10 1 1 1 15 15 21 14 14 14 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">14 13 4 10 10 9 11 11 7 12 12 10 16 16 9 13 13 2 7 7 17 18 19 18 19 19 10 20 20 15 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.6516 119.5801 124.4696 117.887 117.6435 118.9514 121.6548 119.3935 120.9933 114.9501 124.0566 118.5719 120.6945 120.7336 119.718 120.1997 120.0823 123.0545 111.0596 125.885 108.5765 111.3051 111.4322 110.1009 110.2008 105.2067 121.8206 117.524 120.6554 110.6373 103.3324 108.3872 112.2186 111.5255 110.384 109.4451 111.0193 110.9771 108.0917 108.1446 109.0731</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">14 14 11 11 11 13 13 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 5 7 7 7 7 7 16 16 6 6 9 9 1 1 1 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">11 11 14 14 14 8 8 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">2 7 15 21 22 7 12 10 20 9 13 9 13 5 12 5 12 10 16 10 16 1 2 1 2 17 18 19 17 18 19 6 13 6 13 5 20 5 20 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">1.5805 -178.7438 86.3986 -153.3022 -36.1734 -0.0674 179.85 -0.1267 179.8769 -0.0458 -179.9685 179.9328 0.01 0.2057 -179.704 -179.5843 0.506 -0.1483 179.8497 179.6465 -0.3555 -177.3283 2.3363 2.8827 -177.4528 -1.0611 120.2864 -122.6137 178.8535 -59.799 57.301 -179.9593 -0.0365 0.0426 179.9655 -179.8964 0.0999 0.1812 -179.8226 174.7825 -65.9785 55.5041 59.9469 179.186 -59.3314 -64.4947 54.7443</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="-2.092187"
                                 y3="-0.987889"
                                 z3="0.769216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.76984"
                                 y3="0.939851"
                                 z3="-0.201066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.429134"
                                 y3="-2.42496"
                                 z3="0.897864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.033324"
                                 y3="-1.01434"
                                 z3="0.541218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.435398"
                                 y3="2.030399"
                                 z3="-0.273102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.855355"
                                 y3="-1.319538"
                                 z3="0.61396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.409266"
                                 y3="0.497434"
                                 z3="0.131129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.08546"
                                 y3="1.788382"
                                 z3="-0.206556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.498711"
                                 y3="-0.533323"
                                 z3="0.406056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.871674"
                                 y3="-0.264525"
                                 z3="0.334643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.864713"
                                 y3="0.234172"
                                 z3="0.183412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.803123"
                                 y3="2.937619"
                                 z3="-0.492087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.307985"
                                 y3="1.039135"
                                 z3="-0.012615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.480629"
                                 y3="-1.453464"
                                 z3="0.869056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.939028"
                                 y3="-1.984661"
                                 z3="-0.470778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.141109"
                                 y3="-1.541261"
                                 z3="0.674765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.268663"
                                 y3="3.790754"
                                 z3="-0.943425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.637001"
                                 y3="2.660084"
                                 z3="-1.167431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.286673"
                                 y3="3.309401"
                                 z3="0.428904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.385046"
                                 y3="1.276451"
                                 z3="-0.078579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.371984"
                                 y3="-2.238458"
                                 z3="1.640646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.103958"
                                 y3="-0.618953"
                                 z3="1.236626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.913406"
                                 y3="-2.483092"
                                 z3="-0.391545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.044852"
                                 y3="-1.175236"
                                 z3="-1.208835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.227975"
                                 y3="-2.71158"
                                 z3="-0.885075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1072999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.262044 0.000000 4.745953 6.289589 0.000000 6.129810 7.117084 2.165749 0.000000 4.758187 4.344941 4.712632 4.084455 0.000000 4.961075 6.116529 1.218287 1.219036 3.745028 0.000000 2.333573 2.424540 4.145453 4.710652 2.432318 3.767262 0.000000 3.660868 2.978720 4.946191 4.898984 1.373074 4.243198 1.423141 0.000000 2.655422 3.636243 2.747126 3.569753 2.812705 2.493016 1.400881 2.436470 0.000000 4.052691 4.825055 2.301186 2.297309 2.413787 1.469251 2.413439 2.774506 1.400850 0.000000 1.374170 1.210397 5.100838 6.039342 3.784913 4.987828 1.479989 2.524048 2.494873 3.772553 0.000000 4.319975 2.818465 6.413790 6.330633 2.425279 5.721118 2.549122 1.480491 3.814298 4.253440 2.981929 0.000000 4.907301 5.082291 3.583797 2.738665 1.346056 2.501109 2.774447 2.353423 2.433389 1.417916 4.254151 3.676021 0.000000 1.467821 2.716310 5.989151 7.533910 6.132630 6.342531 3.712655 4.937965 4.110496 5.508749 2.435037 5.320090 6.363839 0.000000 2.437614 3.161094 6.528440 8.094693 6.711500 6.912502 4.356869 5.522877 4.750658 6.113250 3.107083 5.836368 6.955460 1.512433 0.000000 2.302771 3.923853 2.462875 3.929990 3.915404 2.723966 2.180534 3.444756 1.102734 2.177290 2.723401 4.723715 3.438937 3.628008 4.261032 0.000000 5.393868 3.864535 7.021649 6.618171 2.540080 6.188701 3.467044 2.162839 4.594301 4.760230 4.057883 1.103265 3.882902 6.411212 6.859329 5.587203 0.000000 4.155178 2.275167 6.830561 6.969466 3.261282 6.260352 2.805467 2.156390 4.151503 4.808364 2.785979 1.108363 4.418596 4.946465 5.230517 4.920027 1.789118 0.000000 4.385358 2.865556 6.849091 6.856363 3.088419 6.214316 2.960688 2.144774 4.237292 4.770428 3.138699 1.104657 4.274414 5.262325 5.989283 5.062404 1.775199 1.758587 0.000000 5.987159 6.165300 3.945586 2.460109 2.099382 2.738493 3.879130 3.341515 3.441087 2.199012 5.358634 4.524514 1.104867 7.449023 8.026876 4.362357 4.518768 5.321747 5.120096 0.000000 1.990275 3.722382 5.851451 7.585894 6.707943 6.377950 4.305978 5.619743 4.406130 5.753087 3.241804 6.159494 6.762983 1.106061 2.200923 3.709560 7.256681 5.906875 6.049428 7.808186 0.000000 2.098049 2.505334 6.786583 8.176508 6.323196 7.022149 4.014871 5.042743 4.677792 6.053707 2.617499 5.151035 6.739649 1.104561 2.192621 4.380289 6.237598 4.755781 4.901171 7.836294 1.822585 0.000000 3.397392 4.043228 7.455122 9.114343 7.790568 7.919504 5.426233 6.577870 5.807648 7.175423 4.124152 6.803576 8.043517 2.168432 1.097326 5.250922 7.825558 6.147283 6.883263 9.115724 2.562348 2.604066 0.000000 2.785801 2.667367 6.921885 8.267134 6.417541 7.138365 4.220286 5.181416 4.864554 6.181990 2.945809 5.285651 6.833222 2.171034 1.100498 4.604801 6.244286 4.528702 5.513775 7.905165 3.114921 2.508630 1.769982 0.000000 2.645336 3.743088 5.938342 7.592193 6.678916 6.418083 4.390394 5.629289 4.505553 5.786381 3.417251 6.160178 6.743582 2.173400 1.098021 3.892746 7.144318 5.609429 6.461223 7.764462 2.573684 3.106131 1.771004 1.769876 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8990337 0.3864505 0.2778413</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.02892 -10.05083 -9.98756 -9.98529 -9.97786 -9.97081 -9.96147 -9.96052 -9.90233 -9.89984 -1.18709 -1.04944 -1.01719 -0.96690 -0.90867 -0.79980 -0.77405 -0.72111 -0.70040 -0.64028 -0.62900 -0.60604 -0.56553 -0.52002 -0.51742 -0.50873 -0.49043 -0.48020 -0.46115 -0.45154 -0.44673 -0.42632 -0.41669 -0.40886 -0.39138 -0.38019 -0.37241 -0.36162 -0.36020 -0.34888 -0.33879 -0.31162 -0.29785 -0.28715 -0.27804 -0.27642 -0.26975 -0.25561 -0.24941 -0.22875</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.13731 -0.11360 -0.07138 -0.01706 0.04599 0.06862 0.07400 0.08426 0.09723 0.09791 0.11936 0.13579 0.13676 0.14021 0.14483 0.14870 0.16276 0.16817 0.17841 0.18439 0.18807 0.19427 0.20163 0.21792 0.22974 0.23470 0.24133 0.25445 0.25615 0.26276 0.26544 0.28456 0.29079 0.29446 0.30101 0.31082 0.32274 0.33539 0.33752 0.34154 0.34734 0.35950 0.37467 0.38035 0.38920 0.39718 0.40432 0.42019 0.45230 0.47320 0.48132 0.50440 0.51361 0.52555 0.54028 0.54271 0.55300 0.56747 0.60436 0.62416 0.63102 0.66669 0.66956 0.67111 0.69534 0.71303 0.73586 0.74827 0.76668 0.80189 0.80745 0.81900 0.85010 0.87238 0.88231 0.88814 0.89819 0.93381 0.96340 1.00345 1.01638 1.02234 1.06817 1.07763 1.09152 1.09360 1.10744 1.12365 1.14196 1.18957 1.22620 1.25903 1.32054 1.34067 1.36212 1.42594 1.56391 1.68149 1.75368 1.79617 22.27261 22.47371 22.47603 22.56637 22.57607 22.60897 22.62095 22.65406 22.72054 31.32787 31.50523 41.45852 41.51039 41.54768 41.58344</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="170">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-18.81798 -18.80944 -18.80901 -18.78115 -14.23566 -14.02892 -10.05083 -9.98756 -9.98529 -9.97786 -9.97081 -9.96147 -9.96052 -9.90233 -9.89984 -1.18709 -1.04944 -1.01719 -0.96690 -0.90867 -0.79980 -0.77405 -0.72111 -0.70040 -0.64028 -0.62900 -0.60604 -0.56553 -0.52002 -0.51742 -0.50873 -0.49043 -0.48020 -0.46115 -0.45154 -0.44673 -0.42632 -0.41669 -0.40886 -0.39138 -0.38019 -0.37241 -0.36162 -0.36020 -0.34888 -0.33879 -0.31162 -0.29785 -0.28715 -0.27804 -0.27642 -0.26975 -0.25561 -0.24941 -0.22875 -0.13731 -0.11360 -0.07138 -0.01706 0.04599 0.06862 0.07400 0.08426 0.09723 0.09791 0.11936 0.13579 0.13676 0.14021 0.14483 0.14870 0.16276 0.16817 0.17841 0.18439 0.18807 0.19427 0.20163 0.21792 0.22974 0.23470 0.24133 0.25445 0.25615 0.26276 0.26544 0.28456 0.29079 0.29446 0.30101 0.31082 0.32274 0.33539 0.33752 0.34154 0.34734 0.35950 0.37467 0.38035 0.38920 0.39718 0.40432 0.42019 0.45230 0.47320 0.48132 0.50440 0.51361 0.52555 0.54028 0.54271 0.55300 0.56747 0.60436 0.62416 0.63102 0.66669 0.66956 0.67111 0.69534 0.71303 0.73586 0.74827 0.76668 0.80189 0.80745 0.81900 0.85010 0.87238 0.88231 0.88814 0.89819 0.93381 0.96340 1.00345 1.01638 1.02234 1.06817 1.07763 1.09152 1.09360 1.10744 1.12365 1.14196 1.18957 1.22620 1.25903 1.32054 1.34067 1.36212 1.42594 1.56391 1.68149 1.75368 1.79617 22.27261 22.47371 22.47603 22.56637 22.57607 22.60897 22.62095 22.65406 22.72054 31.32787 31.50523 41.45852 41.51039 41.54768 41.58344</array>
                     <matrix cols="170"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <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  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">25  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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.13232 0.85933 0.94506 0.89069 1.10748 1.11390 1.22419 0.30277 0.27473 0.43105 1.13244 0.85921 0.97080 0.84801 1.17939 1.18687 1.04845 0.28437 0.34384 0.35924 1.13260 0.85892 0.98280 0.90791 1.32227 0.98664 1.04036 0.39783 0.20614 0.34170 1.13260 0.85892 0.98280 0.91147 0.95608 1.33028 1.06173 0.18129 0.40872 0.35465 1.15977 0.83027 0.89171 0.75250 0.94949 1.13010 0.84546 -0.08358 0.25261 0.28219 1.15948 0.83051 0.90082 0.55750 0.99865 1.00258 0.98875 0.10315 0.12866 0.28088 1.17427 0.81382 0.75050 0.47504 0.90007 0.92049 0.81929 -0.05767 -0.11187 0.21220 1.17449 0.81382 0.77565 0.37919 0.88243 0.92885 0.72191 0.01695 0.03493 0.17544 1.17439 0.81387 0.75822 0.58477 0.92312 0.96716 0.72042 0.01754 0.18697 0.17954 1.17432 0.81393 0.76410 0.35913 0.88728 0.86233 0.85208 -0.15796 -0.08721 0.21613 1.17448 0.81375 0.80080 0.21363 0.93569 0.80192 0.76516 0.08456 0.07221 0.13836 1.17414 0.81429 0.72461 0.71932 0.93590 0.89511 0.92771 0.17793 0.17215 0.22338 1.17443 0.81399 0.77089 0.54800 0.97057 0.87731 0.73135 0.17546 0.18654 0.18560 1.17443 0.81417 0.75353 0.59423 0.70719 0.93937 0.93806 0.06624 0.15127 0.11645 1.17419 0.81439 0.72763 0.67087 0.92869 0.93117 0.87722 0.21757 0.21035 0.13249 0.49684 0.17606 0.50576 0.23922 0.49859 0.23503 0.50298 0.25159 0.50370 0.20369 0.51413 0.26043 0.51097 0.25855 0.50979 0.26031 0.50894 0.23520 0.50994 0.25824</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1629 0.0920 0.0168</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1639</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.1453 -91.1904 -85.3354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.7850 -4.6949 2.9187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2549 -1.3001 4.5550 11.7850 -4.6949 2.9187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.1957 18.1051 -45.8177 -30.2905 -4.2300 -15.0107 4.0226 2.7869 -20.6444 10.2538</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3296.1892 -1426.0006 -238.1823 189.4021 -161.3986 -30.5987 144.3456 -72.4842 126.4448 -791.1261 -552.1468 -270.0964 62.9722 -47.4746 -15.8383</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.083443"
                                 y3="-1.077975"
                                 z3="0.716889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.786675"
                                 y3="1.031942"
                                 z3="0.018177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.468735"
                                 y3="-2.45421"
                                 z3="0.957059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.154518"
                                 y3="-0.983562"
                                 z3="0.496435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.450066"
                                 y3="2.058317"
                                 z3="-0.311517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.906265"
                                 y3="-1.289612"
                                 z3="0.613226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.391316"
                                 y3="0.513755"
                                 z3="0.170057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.098234"
                                 y3="1.811754"
                                 z3="-0.209653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.539671"
                                 y3="-0.516098"
                                 z3="0.444779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.909757"
                                 y3="-0.23029"
                                 z3="0.332455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.858504"
                                 y3="0.226685"
                                 z3="0.27651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.788309"
                                 y3="2.990415"
                                 z3="-0.520962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.334728"
                                 y3="1.062402"
                                 z3="-0.048503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.513172"
                                 y3="-1.508501"
                                 z3="0.840375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.033061"
                                 y3="-2.042906"
                                 z3="-0.496472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.199546"
                                 y3="-1.511173"
                                 z3="0.737726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.151225"
                                 y3="3.85461"
                                 z3="-0.75991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.464242"
                                 y3="2.77183"
                                 z3="-1.366552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.453624"
                                 y3="3.230064"
                                 z3="0.327236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.399776"
                                 y3="1.294564"
                                 z3="-0.141723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.477035"
                                 y3="-2.28997"
                                 z3="1.615555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.107297"
                                 y3="-0.646691"
                                 z3="1.19065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.05568"
                                 y3="-2.440983"
                                 z3="-0.361113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.074759"
                                 y3="-1.242004"
                                 z3="-1.253289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.393057"
                                 y3="-2.859961"
                                 z3="-0.871034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1072999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.331198 0.000000 4.761725 6.376056 0.000000 6.242569 7.243697 2.284042 0.000000 4.835249 4.371740 4.796861 4.149684 0.000000 4.995269 6.176832 1.290714 1.290521 3.766204 0.000000 2.386613 2.455469 4.196199 4.797197 2.451178 3.784517 0.000000 3.737476 2.997118 5.017862 4.976524 1.377904 4.263876 1.438277 0.000000 2.696382 3.693642 2.782085 3.645314 2.833446 2.495489 1.415206 2.458057 0.000000 4.100244 4.873240 2.376638 2.373450 2.421515 1.481224 2.423822 2.783063 1.404079 0.000000 1.395231 1.255658 5.135693 6.137548 3.827177 5.011542 1.498793 2.564687 2.516204 3.796280 0.000000 4.445384 2.849518 6.514355 6.423327 2.433720 5.766705 2.601721 1.507353 3.871927 4.287285 3.069117 0.000000 4.968629 5.121928 3.660010 2.791874 1.357811 2.509285 2.789283 2.364192 2.440742 1.413075 4.288036 3.700515 0.000000 1.498241 2.767248 6.057325 7.693330 6.219548 6.427182 3.779527 5.016862 4.191287 5.594637 2.463076 5.433080 6.449619 0.000000 2.490853 3.357534 6.674973 8.315318 6.849738 7.067752 4.499231 5.657585 4.911921 6.268155 3.236857 5.988600 7.098757 1.530696 0.000000 2.323819 3.987819 2.467113 3.997299 3.925044 2.718624 2.184423 3.456825 1.091640 2.174794 2.732845 4.777494 3.435179 3.714137 4.440827 0.000000 5.499526 3.939348 7.043677 6.597404 2.447827 6.139769 3.476175 2.130322 4.586033 4.703967 4.141353 1.099911 3.805586 6.528902 7.065319 5.581898 0.000000 4.420988 2.587183 6.941108 7.010289 3.180470 6.286188 2.934491 2.168293 4.255239 4.825268 3.054973 1.104395 4.369390 5.233534 5.526079 5.053741 1.806776 0.000000 4.371235 2.589263 6.934879 7.016732 3.195686 6.286325 2.920879 2.169819 4.245088 4.825599 3.030971 1.104317 4.380816 5.192210 5.927579 5.037936 1.807813 1.754711 0.000000 6.035879 6.194086 4.015902 2.483292 2.100837 2.737054 3.883201 3.342495 3.435503 2.184074 5.381894 4.534290 1.094036 7.523997 8.155465 4.345925 4.421040 5.228880 5.246100 0.000000 2.053930 3.750109 5.984377 7.823026 6.848177 6.538493 4.412709 5.739170 4.544366 5.908143 3.278145 6.298922 6.912603 1.101319 2.197922 3.859320 7.379682 6.210162 6.018698 7.951568 0.000000 2.122838 2.436503 6.823920 8.297771 6.360649 7.066598 4.024520 5.068658 4.708257 6.092194 2.579828 5.212853 6.779100 1.103809 2.191188 4.416035 6.302135 5.021087 4.776683 7.867645 1.810563 0.000000 3.442975 4.165748 7.639017 9.364146 7.910177 8.103552 5.546973 6.683678 5.971817 7.340675 4.212476 6.909131 8.184716 2.166201 1.105685 5.448798 7.990445 6.409583 6.753474 9.246468 2.534194 2.554776 0.000000 2.806038 2.906307 7.012303 8.417204 6.504056 7.226398 4.321614 5.275271 4.970245 6.273163 3.067429 5.408366 6.916887 2.183994 1.102703 4.722952 6.450815 4.789414 5.419207 7.971099 3.112197 2.515610 1.787662 0.000000 2.722511 4.037983 6.153630 7.896628 6.925197 6.659615 4.634250 5.869537 4.763549 6.040148 3.633056 6.413592 6.990637 2.183985 1.103395 4.161025 7.457029 5.973519 6.502742 7.995908 2.552462 3.107932 1.788821 1.796836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8681130 0.3743163 0.2688291</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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6105 NPrTT= 31720 LenC2= 5507 LenP2D= 18560.</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= 170 RedAO= T EigKep= 1.08D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25.</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">-757.938942162351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.329181374069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.609760788282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.828553860576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.500627513493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.112279105280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.283725244704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.280453168415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168174063136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.262572910890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017880257525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.297272367517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034699456627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.328727340766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031454973250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.328958819370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231478603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329051030998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092211628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329059464649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008433650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329115638606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056173958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329114604861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001033745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329115961365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001356504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329116008160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329116038646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329116064999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329116066838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329116066931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.329116066936</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">-758.329116067</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">7.559159109771e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.726536824105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235777669860e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   939524096 MDV=   833776377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776377 LenY=   833747036</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.63780144e+00 3.62118795e-02 6.61728585e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 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">0.013266853 -0.011539792 0.007601337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048714538 0.043400032 -0.022609953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035782666 -0.089830354 0.023107181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094769104 0.025198936 -0.006004020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209193 0.010006994 -0.002676465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046615206 0.049696619 -0.013217149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001047015 0.006637544 -0.001870016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009802812 -0.001790913 -0.001477798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005059652 -0.016934063 0.004327511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008428670 0.017628617 -0.004397235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035870896 -0.032610879 0.017740151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013514602 0.017323503 -0.010630782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009650338 -0.006955416 0.002083719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025902 -0.004742137 0.010558754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005551783 -0.001171907 -0.010497818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333240 0.006730360 -0.001814336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005323864 -0.004080539 0.002561928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002621099 0.000023516 0.003651197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666600 -0.000711819 0.001902460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006500526 -0.002077524 0.000406955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007756844 0.000708472 -0.001944842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002189405 -0.001597569 -0.000321786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004572106 -0.002128654 0.002128003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559957 0.002512622 0.000143751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003291321 -0.003695650 0.001249254</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094769104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021440255</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">-758.349326620506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349555757947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229137441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349556479264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349556774271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597564085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040789814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349596657889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000906197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597691292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001033403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597666928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597747997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597758730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597759009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597759036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349597759040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-758.349597759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.549964588719e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.693857450602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.220113981983e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   939524096 MDV=   833776377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776377 LenY=   833747036</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=  14535 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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.825573 -18.814653 -18.814631 -18.783184 -14.226380 -14.034755 -10.056244 -9.994439 -9.993516 -9.981675 -9.973284 -9.969051 -9.965704 -9.907573 -9.903604 -1.124288 -1.028627 -0.969234 -0.951510 -0.907912 -0.798684 -0.769421 -0.717767 -0.698507 -0.639183 -0.631761 -0.603967 -0.567455 -0.524427 -0.507627 -0.491859 -0.484136 -0.475595 -0.459986 -0.446875 -0.440348 -0.426451 -0.415032 -0.405019 -0.395264 -0.374922 -0.368794 -0.361892 -0.359672 -0.353563 -0.342171 -0.312821 -0.297761 -0.281394 -0.277205 -0.274069 -0.272464 -0.252809 -0.250108 -0.234531 -0.153222 -0.121111 -0.079675 -0.026986 0.030687 0.046434 0.063865 0.078838 0.090783 0.095284 0.113499 0.120498 0.130885 0.135312 0.136489 0.143603 0.154408 0.158250 0.163455 0.173763 0.180337 0.186110 0.190361 0.205520 0.220117 0.220886 0.233921 0.245796 0.250249 0.255750 0.260137 0.261954 0.281810 0.286596 0.296425 0.305378 0.308604 0.327159 0.332182 0.332669 0.338782 0.349223 0.361725 0.374036 0.377278 0.389226 0.393936 0.410183 0.439994 0.451414 0.479778 0.489173 0.504392 0.523959 0.527400 0.529337 0.549706 0.555890 0.591206 0.619609 0.623439 0.662973 0.664263 0.668516 0.693133 0.703339 0.732318 0.746049 0.755577 0.799080 0.800950 0.814407 0.849752 0.863389 0.885810 0.889004 0.891948 0.936659 0.959219 0.999474 1.011488 1.028619 1.062547 1.067802 1.078278 1.090390 1.091288 1.117139 1.138694 1.188902 1.228456 1.255232 1.322987 1.343356 1.379820 1.423149 1.533706 1.678544 1.729883 1.742604 22.263467 22.462400 22.473744 22.557153 22.574753 22.599492 22.615678 22.640497 22.703134 31.331835 31.497889 41.434774 41.497795 41.532964 41.545085</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.115659 29.116429 29.117154 29.116710 22.046740 22.045643 15.955781 15.953156 15.956012 15.953856 15.959640 15.953045 15.952730 15.956797 15.954772 2.497621 2.480613 2.817936 2.807631 1.816050 1.868863 1.727478 1.570145 1.755857 1.778190 1.815351 1.571076 1.670370 2.069608 1.926611 1.642436 1.690082 1.550778 1.709387 2.354174 1.503610 1.594508 1.505279 1.242606 1.593725 1.372702 1.492679 1.121831 1.321703 1.209646 1.417158 1.776878 1.473324 2.408763 2.238161 2.340987 1.562628 2.580465 2.474805 1.992389 2.438643 1.816253 1.982032 2.157897 2.301681 3.058863 2.032620 1.280056 1.151806 1.247986 1.928249 1.886148 1.667579 1.513262 1.499617 1.228924 1.911409 1.544336 1.737354 1.176684 1.431014 1.618900 1.338805 2.298947 1.177607 1.559278 1.851083 1.621889 2.079543 1.475778 1.475770 1.480970 1.670603 1.470084 1.307142 1.472870 1.918230 2.032572 1.661746 1.705677 1.676158 2.341135 2.590928 2.167621 2.142205 1.806187 1.929631 1.939571 2.500792 2.515975 1.725800 2.110956 2.524126 2.572717 2.476972 2.078976 2.714504 3.072940 2.546084 1.956078 2.061131 2.517789 2.560531 2.209051 2.371969 2.588344 2.374490 2.351939 2.606057 2.645670 2.438767 2.646292 2.633225 2.773905 2.758386 2.912096 2.685276 2.915881 2.780027 2.885317 2.736885 2.814901 2.586937 2.600182 2.596878 2.969239 2.867553 2.854899 2.702783 2.939529 2.880680 2.705322 3.089641 3.135068 3.809103 3.735405 4.883475 5.077414 5.339440 5.371575 57.409848 57.412263 57.405600 57.405754 57.402335 57.381990 57.398307 57.386639 57.387309 80.066698 80.068965 105.851633 105.847942 105.839666 105.839002</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.549964588719D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2298.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T15:15:12.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O 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="25">-0.281541 -0.212618 -0.177163 -0.178553 -0.010531 0.049032 0.103850 0.096358 -0.325995 0.315877 0.199438 -0.764555 -0.434143 -0.254932 -0.684560 0.327103 0.255024 0.266378 0.245425 0.292609 0.225444 0.230477 0.229897 0.255863 0.231815</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.03476 -10.05624 -9.99444 -9.99352 -9.98168 -9.97328 -9.96905 -9.96570 -9.90757 -9.90360 -1.12429 -1.02863 -0.96923 -0.95151 -0.90791 -0.79868 -0.76942 -0.71777 -0.69851 -0.63918 -0.63176 -0.60397 -0.56746 -0.52443 -0.50763 -0.49186 -0.48414 -0.47559 -0.45999 -0.44687 -0.44035 -0.42645 -0.41503 -0.40502 -0.39526 -0.37492 -0.36879 -0.36189 -0.35967 -0.35356 -0.34217 -0.31282 -0.29776 -0.28139 -0.27720 -0.27407 -0.27246 -0.25281 -0.25011 -0.23453</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.15322 -0.12111 -0.07968 -0.02699 0.03069 0.04643 0.06386 0.07884 0.09078 0.09528 0.11350 0.12050 0.13088 0.13531 0.13649 0.14360 0.15441 0.15825 0.16345 0.17376 0.18034 0.18611 0.19036 0.20552 0.22012 0.22089 0.23392 0.24580 0.25025 0.25575 0.26014 0.26195 0.28181 0.28660 0.29642 0.30538 0.30860 0.32716 0.33218 0.33267 0.33878 0.34922 0.36173 0.37404 0.37728 0.38923 0.39394 0.41018 0.43999 0.45141 0.47978 0.48917 0.50439 0.52396 0.52740 0.52934 0.54971 0.55589 0.59121 0.61961 0.62344 0.66297 0.66426 0.66852 0.69313 0.70334 0.73232 0.74605 0.75558 0.79908 0.80095 0.81441 0.84975 0.86339 0.88581 0.88900 0.89195 0.93666 0.95922 0.99947 1.01149 1.02862 1.06255 1.06780 1.07828 1.09039 1.09129 1.11714 1.13869 1.18890 1.22846 1.25523 1.32299 1.34336 1.37982 1.42315 1.53371 1.67854 1.72988 1.74260 22.26347 22.46240 22.47374 22.55715 22.57475 22.59949 22.61568 22.64050 22.70313 31.33183 31.49789 41.43477 41.49779 41.53296 41.54508</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="170">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-18.82557 -18.81465 -18.81463 -18.78318 -14.22638 -14.03476 -10.05624 -9.99444 -9.99352 -9.98168 -9.97328 -9.96905 -9.96570 -9.90757 -9.90360 -1.12429 -1.02863 -0.96923 -0.95151 -0.90791 -0.79868 -0.76942 -0.71777 -0.69851 -0.63918 -0.63176 -0.60397 -0.56746 -0.52443 -0.50763 -0.49186 -0.48414 -0.47559 -0.45999 -0.44687 -0.44035 -0.42645 -0.41503 -0.40502 -0.39526 -0.37492 -0.36879 -0.36189 -0.35967 -0.35356 -0.34217 -0.31282 -0.29776 -0.28139 -0.27720 -0.27407 -0.27246 -0.25281 -0.25011 -0.23453 -0.15322 -0.12111 -0.07968 -0.02699 0.03069 0.04643 0.06386 0.07884 0.09078 0.09528 0.11350 0.12050 0.13088 0.13531 0.13649 0.14360 0.15441 0.15825 0.16345 0.17376 0.18034 0.18611 0.19036 0.20552 0.22012 0.22089 0.23392 0.24580 0.25025 0.25575 0.26014 0.26195 0.28181 0.28660 0.29642 0.30538 0.30860 0.32716 0.33218 0.33267 0.33878 0.34922 0.36173 0.37404 0.37728 0.38923 0.39394 0.41018 0.43999 0.45141 0.47978 0.48917 0.50439 0.52396 0.52740 0.52934 0.54971 0.55589 0.59121 0.61961 0.62344 0.66297 0.66426 0.66852 0.69313 0.70334 0.73232 0.74605 0.75558 0.79908 0.80095 0.81441 0.84975 0.86339 0.88581 0.88900 0.89195 0.93666 0.95922 0.99947 1.01149 1.02862 1.06255 1.06780 1.07828 1.09039 1.09129 1.11714 1.13869 1.18890 1.22846 1.25523 1.32299 1.34336 1.37982 1.42315 1.53371 1.67854 1.72988 1.74260 22.26347 22.46240 22.47374 22.55715 22.57475 22.59949 22.61568 22.64050 22.70313 31.33183 31.49789 41.43477 41.49779 41.53296 41.54508</array>
                        <matrix cols="170"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">25  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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13239 0.85929 0.94856 0.90448 1.09649 1.08736 1.23251 0.31149 0.26701 0.44930 1.13253 0.85914 0.97468 0.86791 1.17151 1.17335 1.03034 0.30461 0.34525 0.37980 1.13277 0.85881 0.99266 0.93210 1.31223 0.94408 1.02637 0.41756 0.22634 0.35498 1.13277 0.85881 0.99267 0.93455 0.90758 1.31848 1.05585 0.19845 0.42782 0.37077 1.15982 0.83023 0.89443 0.76213 0.94366 1.11902 0.84731 -0.07546 0.25657 0.28795 1.15966 0.83046 0.89454 0.64956 0.97093 0.97456 0.96365 0.10056 0.12876 0.29482 1.17432 0.81386 0.74922 0.49974 0.88962 0.91145 0.81352 -0.07116 -0.11279 0.21097 1.17453 0.81383 0.77490 0.40886 0.87694 0.91718 0.71667 0.01786 0.02927 0.17846 1.17440 0.81388 0.76008 0.58273 0.91795 0.96575 0.72184 0.01737 0.18404 0.18438 1.17435 0.81395 0.76485 0.35772 0.88026 0.85798 0.85219 -0.16887 -0.09965 0.20548 1.17459 0.81377 0.79970 0.26271 0.91741 0.79180 0.74365 0.08405 0.06622 0.15810 1.17417 0.81429 0.72775 0.71447 0.93371 0.88172 0.92821 0.16911 0.17379 0.21402 1.17443 0.81399 0.77234 0.54223 0.97304 0.87340 0.73241 0.17662 0.18342 0.18537 1.17446 0.81418 0.75219 0.60771 0.68569 0.95105 0.93319 0.06735 0.14860 0.12265 1.17423 0.81440 0.72784 0.67557 0.91926 0.92722 0.87324 0.20288 0.21177 0.13529 0.50064 0.16566 0.50715 0.24243 0.50188 0.24697 0.50221 0.24867 0.50734 0.19460 0.51528 0.25420 0.51008 0.25246 0.50644 0.26953 0.50842 0.24351 0.50817 0.26036</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O 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="25">-0.288878 -0.239122 -0.197895 -0.197742 -0.025662 0.032508 0.121242 0.091489 -0.322420 0.361744 0.188005 -0.731255 -0.427238 -0.257076 -0.661706 0.333702 0.250420 0.251155 0.249123 0.298055 0.230518 0.237462 0.224029 0.248075 0.231466</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.72125407e+00 4.94181807e-02 -6.64675982e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3750 0.1256 -0.1689</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3801</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5278 -91.7089 -85.5062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.7946 -4.3106 2.3285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2802 -1.4613 4.7414 13.7946 -4.3106 2.3285</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.7476 15.1666 -49.2783 -31.9745 -6.1890 -18.0330 1.0870 2.5551 -21.8821 13.2276</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3401.7439 -1472.9021 -240.9579 209.3958 -155.3864 -32.4774 147.0661 -67.0945 127.7880 -818.2590 -571.5976 -282.0051 57.2966 -46.0038 -19.4553</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">-758.3495978</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.847E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.888E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4387338,-1.0864145,3.5251483,10.2559664,-3.2048297,1.7311743</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7212541 0.0494182 -0.0664676</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0834429"
                        y3="-1.07797471"
                        z3="0.7168894">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000097693 0.000086764 -0.000047828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028766 0.000027529 -0.000012147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000148 -0.000009668 0.000008870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019483 -0.000003274 0.000004216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000087420 -0.000088523 0.000037133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010258 0.000043961 -0.000025327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000072477 -0.000086386 0.000020700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000068429 0.000126689 -0.000062690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000053001 0.000121156 -0.000041525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000107910 -0.000161220 0.000049054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000153964 -0.000114166 0.000055200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000102267 -0.000099572 0.000065151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000111141 0.000159169 -0.000051281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038828 -0.000028321 -0.000002470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017734 -0.000016286 0.000094102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000628 -0.000008826 0.000006284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011671 0.000008041 -0.000021692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022414 0.000014758 -0.000014176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000025401 0.000013806 -0.000017376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005011 -0.000011156 0.000004429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002079 0.000015358 -0.000002249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005610 -0.000001211 0.000011867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009687 0.000014218 -0.000017399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000555 0.000009538 -0.000027570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008457 -0.000012379 -0.000013276</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7866748"
                        y3="1.03194239"
                        z3="0.01817728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.46873501"
                        y3="-2.45421028"
                        z3="0.95705932"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.15451827"
                        y3="-0.98356223"
                        z3="0.49643502"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.45006584"
                        y3="2.05831706"
                        z3="-0.311517"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.9062646"
                        y3="-1.28961174"
                        z3="0.61322642"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3913164"
                        y3="0.5137551"
                        z3="0.17005668"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.09823427"
                        y3="1.81175422"
                        z3="-0.20965275"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.53967069"
                        y3="-0.51609808"
                        z3="0.44477915"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90975663"
                        y3="-0.23028974"
                        z3="0.33245463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85850353"
                        y3="0.22668526"
                        z3="0.27651013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.78830897"
                        y3="2.99041481"
                        z3="-0.52096205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.33472835"
                        y3="1.06240222"
                        z3="-0.04850277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51317156"
                        y3="-1.50850144"
                        z3="0.84037462"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03306065"
                        y3="-2.04290556"
                        z3="-0.49647182"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.19954586"
                        y3="-1.51117341"
                        z3="0.7377261"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.15122509"
                        y3="3.85460977"
                        z3="-0.75990994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.46424184"
                        y3="2.7718298"
                        z3="-1.36655244"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.45362381"
                        y3="3.23006389"
                        z3="0.32723639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.39977559"
                        y3="1.29456409"
                        z3="-0.14172295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.47703479"
                        y3="-2.28997017"
                        z3="1.61555451"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.10729712"
                        y3="-0.64669139"
                        z3="1.19064964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.05568036"
                        y3="-2.44098292"
                        z3="-0.36111313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.07475864"
                        y3="-1.24200405"
                        z3="-1.25328949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39305663"
                        y3="-2.85996089"
                        z3="-0.87103395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1072999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.08344"
                        y3="-1.07798"
                        z3="0.71689"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.78668"
                        y3="1.03194"
                        z3="0.01818"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.46874"
                        y3="-2.45421"
                        z3="0.95706"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.15452"
                        y3="-0.98356"
                        z3="0.49644"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.45007"
                        y3="2.05832"
                        z3="-0.31152"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.90627"
                        y3="-1.28961"
                        z3="0.61323"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39132"
                        y3="0.51376"
                        z3="0.17006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.09823"
                        y3="1.81175"
                        z3="-0.20965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.53967"
                        y3="-0.5161"
                        z3="0.44478"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90976"
                        y3="-0.23029"
                        z3="0.33246"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8585"
                        y3="0.22669"
                        z3="0.27651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.78831"
                        y3="2.99042"
                        z3="-0.52096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.33473"
                        y3="1.0624"
                        z3="-0.0485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51317"
                        y3="-1.5085"
                        z3="0.84038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03306"
                        y3="-2.04291"
                        z3="-0.49647"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.19955"
                        y3="-1.51117"
                        z3="0.73773"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.15123"
                        y3="3.85461"
                        z3="-0.75991"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.46424"
                        y3="2.77183"
                        z3="-1.36655"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.45362"
                        y3="3.23006"
                        z3="0.32724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.39978"
                        y3="1.29456"
                        z3="-0.14172"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.47704"
                        y3="-2.28997"
                        z3="1.61556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1073"
                        y3="-0.64669"
                        z3="1.19065"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.05568"
                        y3="-2.44098"
                        z3="-0.36111"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.07476"
                        y3="-1.2420"
                        z3="-1.25329"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39306"
                        y3="-2.85996"
                        z3="-0.87103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C9H10N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1072999999999</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/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/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-11619.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=000287239-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">000287239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 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="25">15.9949146 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="25">0 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="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000192 0.000067 0.043692 0.012081</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.486225e-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">960.3974179216</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.083443"
                                 y3="-1.077975"
                                 z3="0.716889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.786675"
                                 y3="1.031942"
                                 z3="0.018177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.468735"
                                 y3="-2.45421"
                                 z3="0.957059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.154518"
                                 y3="-0.983562"
                                 z3="0.496435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.450066"
                                 y3="2.058317"
                                 z3="-0.311517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.906265"
                                 y3="-1.289612"
                                 z3="0.613226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.391316"
                                 y3="0.513755"
                                 z3="0.170057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.098234"
                                 y3="1.811754"
                                 z3="-0.209653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.539671"
                                 y3="-0.516098"
                                 z3="0.444779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.909757"
                                 y3="-0.23029"
                                 z3="0.332455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.858504"
                                 y3="0.226685"
                                 z3="0.27651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.788309"
                                 y3="2.990415"
                                 z3="-0.520962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.334728"
                                 y3="1.062402"
                                 z3="-0.048503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.513172"
                                 y3="-1.508501"
                                 z3="0.840375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.033061"
                                 y3="-2.042906"
                                 z3="-0.496472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.199546"
                                 y3="-1.511173"
                                 z3="0.737726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.151225"
                                 y3="3.85461"
                                 z3="-0.75991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.464242"
                                 y3="2.77183"
                                 z3="-1.366552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.453624"
                                 y3="3.230064"
                                 z3="0.327236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.399776"
                                 y3="1.294564"
                                 z3="-0.141723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.477035"
                                 y3="-2.28997"
                                 z3="1.615555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.107297"
                                 y3="-0.646691"
                                 z3="1.19065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.05568"
                                 y3="-2.440983"
                                 z3="-0.361113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.074759"
                                 y3="-1.242004"
                                 z3="-1.253289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.393057"
                                 y3="-2.859961"
                                 z3="-0.871034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1072999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.331198 0.000000 4.761725 6.376056 0.000000 6.242569 7.243697 2.284041 0.000000 4.835249 4.371741 4.796861 4.149684 0.000000 4.995270 6.176833 1.290714 1.290520 3.766204 0.000000 2.386613 2.455469 4.196198 4.797196 2.451178 3.784517 0.000000 3.737476 2.997117 5.017862 4.976524 1.377904 4.263876 1.438277 0.000000 2.696382 3.693642 2.782085 3.645313 2.833446 2.495489 1.415205 2.458057 0.000000 4.100245 4.873241 2.376638 2.373449 2.421516 1.481224 2.423822 2.783063 1.404079 0.000000 1.395231 1.255658 5.135693 6.137548 3.827177 5.011542 1.498794 2.564687 2.516204 3.796281 0.000000 4.445385 2.849518 6.514355 6.423327 2.433721 5.766705 2.601722 1.507353 3.871927 4.287286 3.069118 0.000000 4.968629 5.121928 3.660010 2.791874 1.357811 2.509285 2.789283 2.364192 2.440741 1.413075 4.288036 3.700515 0.000000 1.498241 2.767247 6.057325 7.693330 6.219548 6.427183 3.779528 5.016862 4.191288 5.594637 2.463075 5.433080 6.449619 0.000000 2.490853 3.357534 6.674974 8.315319 6.849739 7.067753 4.499231 5.657585 4.911922 6.268156 3.236857 5.988600 7.098757 1.530697 0.000000 2.323819 3.987819 2.467113 3.997299 3.925044 2.718624 2.184422 3.456824 1.091640 2.174794 2.732845 4.777494 3.435178 3.714138 4.440827 0.000000 5.499527 3.939349 7.043677 6.597404 2.447827 6.139769 3.476175 2.130322 4.586033 4.703968 4.141353 1.099911 3.805586 6.528902 7.065320 5.581898 0.000000 4.420988 2.587183 6.941107 7.010289 3.180470 6.286188 2.934491 2.168293 4.255239 4.825269 3.054973 1.104395 4.369390 5.233534 5.526079 5.053740 1.806776 0.000000 4.371236 2.589263 6.934879 7.016732 3.195686 6.286326 2.920880 2.169819 4.245088 4.825599 3.030971 1.104317 4.380816 5.192210 5.927580 5.037936 1.807813 1.754710 0.000000 6.035880 6.194087 4.015902 2.483292 2.100837 2.737054 3.883201 3.342496 3.435503 2.184074 5.381895 4.534290 1.094037 7.523998 8.155466 4.345925 4.421040 5.228881 5.246101 0.000000 2.053931 3.750108 5.984377 7.823026 6.848177 6.538494 4.412709 5.739170 4.544366 5.908143 3.278145 6.298922 6.912603 1.101319 2.197923 3.859321 7.379682 6.210162 6.018699 7.951568 0.000000 2.122838 2.436502 6.823920 8.297771 6.360649 7.066599 4.024520 5.068658 4.708258 6.092194 2.579827 5.212853 6.779099 1.103809 2.191189 4.416035 6.302135 5.021086 4.776682 7.867645 1.810564 0.000000 3.442974 4.165748 7.639017 9.364145 7.910176 8.103552 5.546973 6.683677 5.971817 7.340675 4.212476 6.909131 8.184715 2.166201 1.105684 5.448797 7.990445 6.409583 6.753474 9.246468 2.534194 2.554776 0.000000 2.806037 2.906306 7.012303 8.417204 6.504056 7.226399 4.321615 5.275271 4.970245 6.273164 3.067429 5.408366 6.916887 2.183994 1.102703 4.722952 6.450815 4.789414 5.419207 7.971100 3.112197 2.515610 1.787662 0.000000 2.722510 4.037983 6.153630 7.896628 6.925197 6.659616 4.634251 5.869536 4.763550 6.040148 3.633056 6.413592 6.990637 2.183985 1.103395 4.161026 7.457029 5.973520 6.502742 7.995908 2.552463 3.107932 1.788820 1.796836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.003511"
                                 y3="-1.042996"
                                 z3="-0.387278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.673693"
                                 y3="1.179718"
                                 z3="-0.175429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.511155"
                                 y3="-2.530633"
                                 z3="-0.106654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.21792"
                                 y3="-1.030721"
                                 z3="0.125865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.572734"
                                 y3="2.166506"
                                 z3="0.15049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.967598"
                                 y3="-1.329105"
                                 z3="0.011389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.290678"
                                 y3="0.593095"
                                 z3="-0.095169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.220108"
                                 y3="1.931488"
                                 z3="0.033064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.620275"
                                 y3="-0.489907"
                                 z3="-0.10388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.991838"
                                 y3="-0.214704"
                                 z3="0.016601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.759504"
                                 y3="0.319834"
                                 z3="-0.21459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.643632"
                                 y3="3.166724"
                                 z3="0.049096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.437924"
                                 y3="1.120059"
                                 z3="0.143864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.438498"
                                 y3="-1.460851"
                                 z3="-0.491853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.034702"
                                 y3="-1.695671"
                                 z3="0.898268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.263902"
                                 y3="-1.517043"
                                 z3="-0.202208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.007756"
                                 y3="4.048663"
                                 z3="0.136751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.363703"
                                 y3="3.142011"
                                 z3="0.8861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.262046"
                                 y3="3.238547"
                                 z3="-0.863001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.504154"
                                 y3="1.344983"
                                 z3="0.241231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.390733"
                                 y3="-2.386712"
                                 z3="-1.086331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.989695"
                                 y3="-0.678664"
                                 z3="-1.042088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.061665"
                                 y3="-2.092464"
                                 z3="0.7961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.086595"
                                 y3="-0.754502"
                                 z3="1.470511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.437447"
                                 y3="-2.429973"
                                 z3="1.465338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1072999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8681131 0.3743162 0.2688291</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= 6105 NPrTT= 31720 LenC2= 5507 LenP2D= 18560.</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= 170 RedAO= T EigKep= 1.08D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25.</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">-757.932713950145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.937252516588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004538566443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.636694056995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.300558459592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.063659136672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.426965079676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.179265281157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115606144485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.094321377288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084943903869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.288153059501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193831682212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.345783907659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057630848158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.347948939262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002165031603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349527562796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001578623534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349557154963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029592168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349567431255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010276292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349545348646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022082609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349306704653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000238643993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349558490264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251785611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349574767257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016276992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575394662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575810108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000415446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575846371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575848399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575848575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575848626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.349575848652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-758.349575849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.549965212694e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.693857482510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.220113967470e+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=108248020.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107620 IEndB=      107620 NGot=   939524096 MDV=   833776097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776097 LenY=   833746756</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=  14535 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523672 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=108147940.</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= 14535 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 4.29D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 5.95D+02 8.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.18D+00 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 8.22D-04 3.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.42D-07 4.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 1.48D-11 5.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 1.78D-15 4.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 78 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 131.82 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">178.643 5.730 151.123 -4.087 3.682 65.680</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.502 3.317 340.723 -16.804 17.468 100.956</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">PT1128.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T15:20:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.82558 -18.81465 -18.81463 -18.78319 -14.22638 -14.03476 -10.05625 -9.99444 -9.99351 -9.98168 -9.97328 -9.96905 -9.96570 -9.90757 -9.90360 -1.12429 -1.02863 -0.96923 -0.95151 -0.90791 -0.79868 -0.76942 -0.71776 -0.69851 -0.63918 -0.63176 -0.60397 -0.56745 -0.52443 -0.50763 -0.49186 -0.48414 -0.47559 -0.45999 -0.44687 -0.44035 -0.42645 -0.41503 -0.40502 -0.39526 -0.37492 -0.36879 -0.36189 -0.35967 -0.35357 -0.34217 -0.31282 -0.29776 -0.28139 -0.27721 -0.27407 -0.27246 -0.25281 -0.25011 -0.23453</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.15322 -0.12111 -0.07967 -0.02699 0.03069 0.04644 0.06387 0.07884 0.09079 0.09529 0.11351 0.12050 0.13089 0.13532 0.13650 0.14363 0.15441 0.15825 0.16345 0.17376 0.18034 0.18611 0.19036 0.20553 0.22010 0.22090 0.23390 0.24580 0.25025 0.25576 0.26016 0.26197 0.28181 0.28660 0.29641 0.30539 0.30859 0.32715 0.33220 0.33267 0.33879 0.34921 0.36172 0.37402 0.37730 0.38920 0.39394 0.41016 0.43999 0.45140 0.47973 0.48916 0.50439 0.52397 0.52740 0.52933 0.54970 0.55589 0.59118 0.61957 0.62344 0.66297 0.66426 0.66850 0.69314 0.70333 0.73232 0.74604 0.75558 0.79906 0.80095 0.81441 0.84977 0.86338 0.88581 0.88900 0.89196 0.93667 0.95922 0.99948 1.01149 1.02863 1.06255 1.06781 1.07828 1.09039 1.09127 1.11715 1.13870 1.18893 1.22847 1.25524 1.32298 1.34336 1.37981 1.42314 1.53371 1.67854 1.72989 1.74261 22.26347 22.46240 22.47374 22.55715 22.57475 22.59949 22.61568 22.64050 22.70314 31.33184 31.49789 41.43477 41.49779 41.53296 41.54508</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O 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="25">-0.288913 -0.239140 -0.197905 -0.197742 -0.025642 0.032502 0.121231 0.091480 -0.322392 0.361740 0.188057 -0.731317 -0.427193 -0.256920 -0.661685 0.333683 0.250425 0.251158 0.249121 0.298029 0.230482 0.237426 0.224010 0.248063 0.231443</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.288913 -0.239140 -0.197905 -0.197742 -0.025642 0.032502 0.121231 0.091480 0.011291 0.361740 0.188057 0.019386 -0.129164 0.210987 0.041832</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.72016785e+00 9.68911353e-02 -3.28381370e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78643054e+02 5.73031931e+00 1.51123262e+02 -4.08736849e+00 3.68151195e+00 6.56795594e+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">-10.6723 -7.2714 -0.0008 0.0001 0.0008 4.8067 21.9040 44.5243 59.5034</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">21.1141 44.5154 59.4998 75.2169 86.4863 113.6589 155.0432 158.7286 197.0664 237.1735 279.6599 300.1055 317.9482 340.4655 381.4213 398.2431 438.7108 466.6904 482.2944 540.5253 622.8338 667.8364 671.0156 719.6042 741.9479 761.8663 763.4379 803.5309 820.9989 906.7755 952.6325 982.1690 982.7746 997.8382 1036.8214 1042.9352 1094.9018 1103.9250 1154.9780 1191.9160 1208.6247 1232.5582 1255.1854 1278.4284 1314.4432 1353.4051 1365.5509 1390.9705 1391.8261 1398.4235 1423.7806 1447.9436 1449.9149 1457.5995 1462.6850 1483.6588 1538.8253 1580.3882 1621.6722 2995.5567 3001.3695 3034.8606 3077.3593 3091.2010 3097.2562 3123.4971 3131.6441 3167.9235 3199.6106</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.0791 7.9331 5.0401 4.4503 4.0462 3.7697 2.8507 1.2496 1.7472 2.0303 4.6097 5.2309 3.6304 8.4373 5.6100 3.9101 4.6901 4.2132 3.5340 4.9479 9.0074 7.1703 9.1171 4.5520 4.0519 4.8871 4.9351 2.1136 1.9989 5.0845 1.5232 1.4438 1.7629 2.7837 3.9456 1.6381 2.1579 2.4708 1.6748 4.7750 3.7282 3.6056 2.1384 1.1159 7.0099 1.3842 4.2960 1.2417 3.2141 1.2152 3.4403 1.2138 1.0524 1.0975 1.0438 1.0519 7.7939 7.2980 9.8415 1.0360 1.0374 1.0596 1.0946 1.0974 1.1031 1.1066 1.1014 1.0929 1.0928</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0011 0.0093 0.0105 0.0148 0.0178 0.0287 0.0404 0.0185 0.0400 0.0673 0.2124 0.2776 0.2162 0.5762 0.4809 0.3654 0.5318 0.5407 0.4843 0.8517 2.0587 1.8842 2.4186 1.3888 1.3142 1.6713 1.6947 0.8040 0.7938 2.4632 0.8144 0.8206 1.0032 1.6330 2.4990 1.0498 1.5241 1.7741 1.3163 3.9968 3.2087 3.2273 1.9850 1.0745 7.1358 1.4939 4.7198 1.4154 3.6685 1.4002 4.1089 1.4993 1.3036 1.3738 1.3158 1.3642 10.8738 10.7395 15.2488 5.4774 5.5060 5.7498 6.1077 6.1782 6.2346 6.3611 6.3643 6.4621 6.5913</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.8054 0.0517 0.9730 0.0420 0.0082 1.3610 2.9289 4.6543 4.0870 0.3057 4.3812 3.8992 9.2680 6.5864 0.8015 1.8209 2.4928 1.7633 9.2808 7.2973 2.6583 16.4650 12.3180 5.7475 2.7147 10.1675 11.7415 7.8252 2.0122 10.3958 8.2251 11.0421 7.9287 3.2325 247.3750 11.2922 31.7852 80.6748 29.1594 177.3076 200.8963 110.6885 90.2630 1.6189 16.7152 9.6414 100.8475 21.6432 15.7510 33.6670 42.6980 26.8639 16.7138 16.6197 16.3459 13.6605 44.8729 49.6710 212.7779 16.8388 0.3318 28.6727 5.1876 33.8331 1.3803 24.9296 15.8965 0.6831 9.5173</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.02 0.06 -0.12 0.01 0.03 0.26 0.05 -0.02 0.14 0.02 -0.03 -0.02 -0.02 0.01 -0.09 0.03 -0.02 0.04 0.00 0.03 0.02 -0.02 0.02 -0.05 0.02 0.01 0.04 0.01 0.00 0.01 0.01 0.04 0.07 -0.03 0.04 -0.10 -0.01 0.00 -0.06 0.02 0.07 -0.08 -0.11 -0.24 -0.07 0.03 0.01 0.09 -0.05 0.04 -0.23 -0.10 0.12 -0.04 0.03 -0.03 -0.06 -0.01 -0.01 -0.08 0.06 0.20 -0.28 0.08 0.18 0.14 -0.11 -0.22 -0.06 -0.16 -0.36 0.14 -0.17 -0.36 -0.29 -0.01 -0.03 0.04 -0.01 -0.03 0.00 -0.02 -0.02 0.40 -0.06 0.06 -0.45 0.00 0.00 0.01 -0.03 0.01 -0.01 -0.01 -0.02 0.07 0.00 -0.02 0.06 -0.02 -0.02 0.07 -0.02 0.00 0.01 -0.01 -0.03 0.04 0.02 -0.03 0.10 -0.01 0.01 -0.04 -0.02 -0.01 -0.10 0.18 0.12 -0.16 -0.02 -0.02 0.11 0.03 -0.02 0.11 0.01 -0.05 0.10 0.02 -0.01 0.10 -0.01 0.02 -0.10 -0.08 -0.06 -0.02 -0.11 -0.05 -0.24 0.17 0.12 -0.27 0.25 0.17 -0.25 0.27 0.15 -0.02 0.00 -0.04 0.01 0.00 -0.07 0.28 -0.09 0.02 -0.14 -0.03 0.04 0.15 0.00 0.00 -0.13 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                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002971 0.000017530 0.000013074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000115975 -0.000106906 0.000041297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005026 0.000042075 -0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000048590 -0.000045579 -0.000007804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000074166 0.000128622 -0.000072361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000085857 0.000094275 -0.000040241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000099074 -0.000132673 0.000080558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000124226 -0.000028276 0.000074460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000137679 -0.000110920 0.000069542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000105947 0.000162800 -0.000037147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000110879 -0.000071090 -0.000167307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000048586 0.000005828 0.000192086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000049176 0.000005643 -0.000026617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000010738 0.000013097 -0.000006890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000054204 -0.000029853 -0.000015482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004503 0.000064168 -0.000026093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000003564 -0.000041771 -0.000006078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000016494 0.000005319 0.000010478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000013391 0.000037255 0.000057098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000015717 0.000013003 -0.000019325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000000613 0.000010978 -0.000028339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000003658 -0.000027308 -0.000029535</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.786675"
                        y3="1.031942"
                        z3="0.018177"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.468735"
                        y3="-2.45421"
                        z3="0.957059"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.154518"
                        y3="-0.983562"
                        z3="0.496435"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.450066"
                        y3="2.058317"
                        z3="-0.311517"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.906265"
                        y3="-1.289612"
                        z3="0.613226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.391316"
                        y3="0.513755"
                        z3="0.170057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.098234"
                        y3="1.811754"
                        z3="-0.209653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.539671"
                        y3="-0.516098"
                        z3="0.444779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.909757"
                        y3="-0.23029"
                        z3="0.332455"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.858504"
                        y3="0.226685"
                        z3="0.27651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.788309"
                        y3="2.990415"
                        z3="-0.520962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.334728"
                        y3="1.062402"
                        z3="-0.048503"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.513172"
                        y3="-1.508501"
                        z3="0.840375"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.033061"
                        y3="-2.042906"
                        z3="-0.496472"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.199546"
                        y3="-1.511173"
                        z3="0.737726"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.151225"
                        y3="3.85461"
                        z3="-0.75991"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.464242"
                        y3="2.77183"
                        z3="-1.366552"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.453624"
                        y3="3.230064"
                        z3="0.327236"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.399776"
                        y3="1.294564"
                        z3="-0.141723"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.477035"
                        y3="-2.28997"
                        z3="1.615555"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.107297"
                        y3="-0.646691"
                        z3="1.19065"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.05568"
                        y3="-2.440983"
                        z3="-0.361113"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.074759"
                        y3="-1.242004"
                        z3="-1.253289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.393057"
                        y3="-2.859961"
                        z3="-0.871034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1072999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,14,9,13,8,10,7,11,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:25OO1O1O1N2NC3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s1s2s7;s8;s5s10;s1;s14;s9;s12;s12;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
