<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004925</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.6011"
                        y3="1.6431"
                        z3="-0.2989"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6835"
                        y3="1.7715"
                        z3="0.9392"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5887"
                        y3="0.1189"
                        z3="-2.0202"/>
                  <atom elementType="O" id="a4" x3="2.4692" y3="0.4549" z3="1.4047"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.3045"
                        y3="-0.4740"
                        z3="0.0166"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.5046"
                        y3="0.0640"
                        z3="-0.6009"/>
                  <atom elementType="N" id="a7" x3="2.6478" y3="0.5537" z3="0.1856"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9905"
                        y3="-0.0791"
                        z3="-0.5382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9533"
                        y3="-1.2178"
                        z3="-0.2080"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1652"
                        y3="-2.1311"
                        z3="0.7170"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2688"
                        y3="-1.9078"
                        z3="0.2832"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3900"
                        y3="1.2037"
                        z3="0.1200"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9714"
                        y3="0.0801"
                        z3="-1.6217"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1998"
                        y3="-1.7667"
                        z3="-1.1254"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.8911"
                        y3="-0.9020"
                        z3="0.2598"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3033"
                        y3="-1.8182"
                        z3="1.7593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4733"
                        y3="-3.1771"
                        z3="0.6289"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9771"
                        y3="-2.1994"
                        z3="1.0643"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4884"
                        y3="-2.4830"
                        z3="-0.6243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8566"
                        y3="2.4842"
                        z3="0.1364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.07119999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/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-32574.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=000004925.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000004925</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 3 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">12 20 12 6 7 6 8 11 7 9 12 13 10 14 15 11 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3547 0.9809 1.2217 1.4228 1.2361 1.4529 1.4631 1.4588 1.4715 1.5273 1.4961 1.0953 1.5201 1.0971 1.0945 1.5147 1.097 1.094 1.094 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">12 6 6 8 3 3 5 4 5 5 5 9 9 12 8 8 8 10 10 14 9 9 9 11 11 16 5 5 5 10 10 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">20 8 11 11 5 7 7 6 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 10 18 19 18 19 19 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">111.9468 118.0326 117.5048 108.2346 119.1471 118.3201 122.5324 112.8487 105.9468 107.5138 113.5091 112.0746 109.4648 108.3746 104.6355 109.5036 114.6709 108.9482 110.9449 108.0126 103.1777 109.9699 112.2986 110.4411 112.6134 108.2877 102.7324 112.124 111.0623 111.6641 110.4411 108.7468 124.9989 112.3816 122.6194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">20 20 8 8 11 11 6 6 6 11 11 11 6 6 6 8 8 8 3 5 5 5 5 12 12 12 13 13 13 5 5 9 9 13 13 8 8 8 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">12 12 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 8 3 7 3 7 9 12 13 9 12 13 10 18 19 10 18 19 4 4 10 14 15 10 14 15 10 14 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 5 18 19 5 18 19 5 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-0.0769 -179.994 -42.8435 137.3935 89.7583 -90.0047 153.4986 -86.5 33.3508 16.923 136.9245 -103.2247 -171.8795 68.0932 -53.7998 -35.0421 -155.0694 83.0376 -179.7628 0.0021 8.0436 -108.6054 129.8144 -108.9323 134.4186 12.8384 130.7952 14.1461 -107.4341 -178.3564 1.7242 -62.325 117.7556 58.5797 -121.3397 -28.7144 89.107 -150.238 88.3174 -153.8612 -33.2062 -152.9004 -35.079 85.5761 38.8866 159.2316 -79.6304 -78.6038 41.7412 162.8792 160.1972 -79.4578 41.6802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 20376 LenC2= 3716 LenP2D= 13234.</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= 136 RedAO= T EigKep= 2.53D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 21 out of a maximum of 118</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="54">0.00069 0.00151 0.00459 0.01106 0.01666 0.02068 0.02292 0.02600 0.03364 0.03841 0.04452 0.04963 0.05121 0.05405 0.05648 0.05941 0.06318 0.06462 0.06757 0.06879 0.06964 0.08554 0.09055 0.10753 0.12627 0.14551 0.15693 0.17892 0.19312 0.20975 0.21860 0.24889 0.27366 0.27962 0.28330 0.29649 0.30097 0.32898 0.33439 0.33789 0.34014 0.34029 0.34339 0.34463 0.34665 0.35723 0.36926 0.39596 0.43656 0.47490 0.51570 0.52846 0.70771 0.93453</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48871063D-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">0.00123834 0.00000103 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">2.71170 1.88179 2.36057 2.55348 2.53197 2.92951 2.79481 2.84407 2.57365 2.94388 2.86462 2.13041 2.92830 2.09081 2.08147 2.93638 2.09323 2.09006 2.08104 2.09414 1.85505 1.88991 1.94342 1.90542 2.04519 2.16030 2.07637 2.01448 1.85466 1.96464 1.82806 1.98827 1.93953 1.88277 1.78096 1.88626 1.97388 1.91967 1.99255 1.90537 1.79893 1.91856 1.97346 1.92905 1.95502 1.88823 1.83357 1.91128 1.92119 1.99777 1.92384 1.87597 2.07719 1.92723 2.27731 0.02517 -3.06432 0.03239 3.12060 2.12737 -1.06761 1.90836 -2.18701 -0.14606 -0.21024 1.97758 -2.26466 -2.29519 1.83452 -0.22428 -0.20940 -2.36287 1.86151 3.12095 0.03649 0.54208 -1.48130 2.69045 -1.63121 2.62860 0.51717 2.52098 0.49760 -1.61383 -2.93286 0.26864 -0.81977 2.38173 1.34220 -1.73948 -0.65666 1.40009 -2.77098 1.34226 -2.88417 -0.77205 -2.79233 -0.73558 1.37654 0.54395 2.64101 -1.52518 -1.50542 0.59165 2.70864 2.67076 -1.51536 0.60164</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">0.00011 -0.00001 -0.00006 -0.00004 -0.00013 0.00013 -0.00001 0.00000 0.00005 -0.00002 0.00004 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">0.00016 -0.00002 0.00005 -0.00020 -0.00029 0.00162 0.00012 0.00019 -0.00004 0.00022 -0.00019 0.00016 -0.00006 -0.00005 0.00007 -0.00003 -0.00003 0.00011 0.00005 0.00002 -0.00024 -0.00060 -0.00065 -0.00019 -0.00010 0.00030 -0.00020 0.00010 0.00018 -0.00008 -0.00032 0.00037 -0.00020 -0.00001 0.00004 0.00027 -0.00038 0.00030 -0.00017 -0.00003 0.00001 0.00013 -0.00010 0.00015 -0.00014 -0.00004 0.00008 -0.00005 0.00014 -0.00006 0.00006 -0.00015 -0.00003 0.00010 -0.00008 0.00005 0.00027 0.00080 0.00064 -0.00022 -0.00038 -0.00040 0.00015 -0.00010 0.00087 0.00142 0.00117 0.00051 0.00055 0.00069 -0.00076 -0.00071 -0.00058 0.00055 0.00074 -0.00060 -0.00107 -0.00098 -0.00088 -0.00135 -0.00126 -0.00098 -0.00145 -0.00136 0.00179 0.00204 0.00225 0.00250 0.00223 0.00249 0.00018 0.00042 0.00040 0.00063 0.00087 0.00085 0.00070 0.00094 0.00092 0.00039 0.00034 0.00015 0.00016 0.00011 -0.00008 0.00020 0.00015 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">0.00013 0.00001 -0.00009 -0.00009 -0.00007 0.00030 0.00007 -0.00006 0.00006 -0.00019 0.00014 0.00010 0.00003 0.00001 0.00001 -0.00007 0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00005 0.00000 -0.00003 -0.00003 0.00006 -0.00004 0.00009 0.00017 -0.00002 0.00018 -0.00001 0.00008 -0.00038 0.00009 0.00004 0.00007 -0.00005 0.00001 -0.00015 0.00004 -0.00005 0.00000 -0.00005 0.00008 -0.00002 -0.00004 -0.00013 0.00001 0.00006 0.00004 0.00006 0.00003 -0.00014 0.00010 0.00001 0.00019 0.00036 0.00003 0.00029 -0.00004 0.00097 0.00107 0.00072 0.00102 0.00112 0.00077 -0.00077 -0.00075 -0.00075 -0.00085 -0.00083 -0.00083 -0.00048 -0.00013 -0.00080 -0.00080 -0.00069 -0.00089 -0.00089 -0.00078 -0.00045 -0.00045 -0.00034 -0.00060 -0.00040 -0.00040 -0.00019 -0.00058 -0.00037 0.00028 0.00021 0.00015 0.00035 0.00029 0.00023 0.00013 0.00006 0.00001 0.00032 0.00017 0.00032 0.00038 0.00023 0.00038 0.00038 0.00023 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">0.00030 -0.00001 -0.00004 -0.00029 -0.00036 0.00192 0.00019 0.00013 0.00002 0.00002 -0.00005 0.00026 -0.00003 -0.00005 0.00008 -0.00010 -0.00002 0.00010 0.00007 0.00005 -0.00020 -0.00065 -0.00065 -0.00022 -0.00014 0.00036 -0.00024 0.00019 0.00035 -0.00010 -0.00014 0.00036 -0.00012 -0.00039 0.00013 0.00032 -0.00031 0.00025 -0.00015 -0.00018 0.00004 0.00008 -0.00010 0.00010 -0.00006 -0.00005 0.00004 -0.00018 0.00014 0.00001 0.00009 -0.00009 0.00000 -0.00004 0.00002 0.00006 0.00046 0.00116 0.00066 0.00007 -0.00042 0.00057 0.00122 0.00062 0.00189 0.00254 0.00194 -0.00026 -0.00019 -0.00006 -0.00162 -0.00155 -0.00141 0.00007 0.00061 -0.00140 -0.00188 -0.00167 -0.00177 -0.00225 -0.00204 -0.00144 -0.00191 -0.00170 0.00119 0.00165 0.00185 0.00231 0.00165 0.00211 0.00045 0.00063 0.00055 0.00098 0.00116 0.00108 0.00083 0.00101 0.00093 0.00071 0.00051 0.00047 0.00054 0.00035 0.00030 0.00058 0.00038 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.71200 1.88178 2.36053 2.55319 2.53161 2.93143 2.79500 2.84420 2.57367 2.94390 2.86456 2.13067 2.92827 2.09076 2.08155 2.93628 2.09321 2.09016 2.08111 2.09419 1.85485 1.88926 1.94277 1.90520 2.04505 2.16065 2.07613 2.01466 1.85502 1.96453 1.82791 1.98864 1.93941 1.88238 1.78109 1.88658 1.97357 1.91992 1.99239 1.90519 1.79897 1.91864 1.97336 1.92916 1.95495 1.88818 1.83362 1.91110 1.92134 1.99778 1.92393 1.87588 2.07719 1.92719 2.27733 0.02524 -3.06386 0.03354 3.12126 2.12744 -1.06802 1.90894 -2.18579 -0.14544 -0.20835 1.98012 -2.26272 -2.29545 1.83433 -0.22434 -0.21101 -2.36442 1.86010 3.12102 0.03710 0.54068 -1.48318 2.68878 -1.63298 2.62635 0.51513 2.51954 0.49569 -1.61553 -2.93167 0.27029 -0.81792 2.38404 1.34386 -1.73737 -0.65621 1.40072 -2.77043 1.34324 -2.88302 -0.77097 -2.79150 -0.73457 1.37747 0.54466 2.64153 -1.52471 -1.50488 0.59199 2.70894 2.67134 -1.51498 0.60197</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">0.000130 0.000026 0.005188 0.001238</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.175629e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 3 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">12 20 12 6 7 6 8 11 7 9 12 13 10 14 15 11 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.435 0.9958 1.2492 1.3512 1.3399 1.5502 1.4789 1.505 1.3619 1.5578 1.5159 1.1274 1.5496 1.1064 1.1015 1.5539 1.1077 1.106 1.1012 1.1082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">12 6 6 8 3 3 5 4 5 5 5 9 9 12 8 8 8 10 10 14 9 9 9 11 11 16 5 5 5 10 10 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">20 8 11 11 5 7 7 6 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 10 18 19 18 19 19 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">106.2868 108.2841 111.3496 109.1725 117.1805 123.7759 118.9672 115.421 106.2643 112.5654 104.74 113.9196 111.1268 107.8747 102.0413 108.0749 113.0949 109.9889 114.1645 109.1697 103.0712 109.9253 113.0711 110.5265 112.0141 108.1877 105.0561 109.5083 110.0762 114.464 110.228 107.4854 119.014 110.422 130.4803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">20 20 8 8 11 11 6 6 6 11 11 11 6 6 6 8 8 8 3 5 5 5 5 12 12 12 13 13 13 5 5 9 9 13 13 8 8 8 14 14 14 15 15 15 9 9 9 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">12 12 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">2 8 3 7 3 7 9 12 13 9 12 13 10 18 19 10 18 19 4 4 10 14 15 10 14 15 10 14 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 5 18 19 5 18 19 5 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">1.4424 -175.5726 1.8556 178.797 121.8894 -61.1693 109.3411 -125.3063 -8.3686 -12.0458 113.3068 -129.7555 -131.5047 105.1104 -12.8503 -11.9975 -135.3824 106.6569 178.8171 2.0907 31.0588 -84.8723 154.1516 -93.4612 150.6076 29.6316 144.4415 28.5103 -92.4657 -168.0405 15.3919 -46.9695 136.4629 76.9026 -99.665 -37.6239 80.2191 -158.7654 76.906 -165.251 -44.2354 -159.9887 -42.1456 78.8699 31.166 151.3189 -87.3862 -86.254 33.8989 155.1938 153.0234 -86.8237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.6011"
                                 y3="1.6431"
                                 z3="-0.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.6835"
                                 y3="1.7715"
                                 z3="0.9392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.5887"
                                 y3="0.1189"
                                 z3="-2.0202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.4692" y3="0.4549" z3="1.4047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.3045"
                                 y3="-0.4740"
                                 z3="0.0166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.5046"
                                 y3="0.0640"
                                 z3="-0.6009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.6478" y3="0.5537" z3="0.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9905"
                                 y3="-0.0791"
                                 z3="-0.5382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9533"
                                 y3="-1.2178"
                                 z3="-0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1652"
                                 y3="-2.1311"
                                 z3="0.7170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2688"
                                 y3="-1.9078"
                                 z3="0.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3900"
                                 y3="1.2037"
                                 z3="0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9714"
                                 y3="0.0801"
                                 z3="-1.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.1998"
                                 y3="-1.7667"
                                 z3="-1.1254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.8911"
                                 y3="-0.9020"
                                 z3="0.2598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.3033"
                                 y3="-1.8182"
                                 z3="1.7593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.4733"
                                 y3="-3.1771"
                                 z3="0.6289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.9771"
                                 y3="-2.1994"
                                 z3="1.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.4884"
                                 y3="-2.4830"
                                 z3="-0.6243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8566"
                                 y3="2.4842"
                                 z3="0.1364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.07119999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2320790 0.7787603 0.6457206</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">0.08786 0.13229 0.14199 0.19632 0.21416 0.22289 0.23605 0.23779 0.25852 0.27075 0.27746 0.30034 0.30778 0.31613 0.33429 0.33660 0.35018 0.35767 0.36462 0.37285 0.39094 0.39693 0.40897 0.43185 0.45211 0.47698 0.49035 0.51110 0.52969 0.55061 0.55461 0.56149 0.57241 0.58878 0.61032 0.61635 0.62840 0.64756 0.67288 0.69411 0.70483 0.74137 0.74420 0.77424 0.78724 0.80393 0.82059 0.84485 0.85963 0.88337 0.90297 0.92138 0.96072 0.97677 0.98617 1.00415 1.02774 1.04707 1.05964 1.07132 1.09020 1.10794 1.15400 1.17340 1.22129 1.23613 1.25542 1.29634 1.33564 1.37271 1.44274 1.50489 1.55309 1.69209 1.73173 1.77792 1.81139 1.88259 22.51834 22.63806 22.72827 22.76594 22.80851 31.48811 31.59251 31.69428 41.57730 41.65907 41.68207 41.73858</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13228 0.85945 0.94993 0.86078 1.12408 1.11627 1.24251 0.33595 0.31994 0.47396 1.13251 0.85915 0.97956 0.83440 1.16712 1.18637 1.03706 0.34586 0.35515 0.28402 1.13278 0.85905 0.97220 0.94923 1.26281 1.23491 0.76336 0.52192 0.53516 0.26087 1.13253 0.85918 0.97093 0.89822 1.27673 1.12350 0.96587 0.46320 0.43076 0.21211 1.15936 0.83084 0.83044 0.74722 0.84776 0.95982 1.20368 0.04124 0.11177 0.32615 1.15987 0.83043 0.88211 0.72537 0.87731 1.08902 0.87722 0.19397 0.36280 0.09155 1.16054 0.82960 0.96271 0.84341 0.92367 0.86485 0.89199 0.26115 0.27662 0.01517 1.17424 0.81405 0.73733 0.54629 0.81990 0.87253 0.95725 0.00915 0.02327 0.19963 1.17425 0.81420 0.72761 0.59980 0.90547 0.87100 0.90846 0.18080 0.11771 0.18065 1.17425 0.81422 0.72843 0.59127 0.87188 0.90286 0.90975 0.07029 0.20900 0.18170 1.17429 0.81421 0.73806 0.58318 0.90263 0.80720 0.94538 0.11550 0.07436 0.20790 1.17459 0.81387 0.81588 0.18498 0.77935 0.88940 0.79980 0.10903 0.15032 0.15943 0.51211 0.18723 0.52015 0.26721 0.51947 0.25768 0.51778 0.26191 0.52064 0.28326 0.52022 0.24613 0.52029 0.29372 0.48289 0.16342</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.3637 -2.7205 1.3905</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.8047</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.2694 -69.2468 -88.7506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2421 0.5730 -1.9402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5138 14.5088 -4.9950 -8.2421 0.5730 -1.9402</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.7820 26.5292 15.2382 -13.2525 6.7192 9.6272 -25.7351 -3.1231 -3.0970 -6.8265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1451.4669 -740.3964 -449.5178 -87.7973 -40.3762 -64.0356 4.7371 22.5904 2.7178 -297.6798 -343.2917 -205.1458 13.2110 -0.9788 -6.1700</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.959097"
                                 y3="1.387077"
                                 z3="-0.119015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.171901"
                                 y3="2.057693"
                                 z3="1.190394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.111732"
                                 y3="0.292972"
                                 z3="-2.113411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.977228"
                                 y3="-0.773178"
                                 z3="0.724532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.393681"
                                 y3="-0.225695"
                                 z3="0.201365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.49368"
                                 y3="-0.124241"
                                 z3="-0.886256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.78455"
                                 y3="-0.393842"
                                 z3="-0.54598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.900969"
                                 y3="0.140853"
                                 z3="-0.412485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.727821"
                                 y3="-1.176109"
                                 z3="-0.506175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.214525"
                                 y3="-1.968206"
                                 z3="0.722783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.299706"
                                 y3="-1.621185"
                                 z3="0.757114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.604253"
                                 y3="1.256248"
                                 z3="0.335318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.633451"
                                 y3="0.526473"
                                 z3="-1.437512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.439681"
                                 y3="-1.696718"
                                 z3="-1.438956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.815741"
                                 y3="-1.003916"
                                 z3="-0.509334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.716762"
                                 y3="-1.60673"
                                 z3="1.641515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.388478"
                                 y3="-3.05731"
                                 z3="0.639976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.751145"
                                 y3="-1.648327"
                                 z3="1.761202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.868611"
                                 y3="-2.32462"
                                 z3="0.11714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.337653"
                                 y3="2.176662"
                                 z3="0.355187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.07119999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.314811 0.000000 4.663297 4.386838 0.000000 6.373243 5.044415 3.559588 0.000000 3.734274 2.939912 2.478468 2.692240 0.000000 4.764448 4.022267 1.351244 2.284003 1.550229 0.000000 6.028553 4.967748 2.393088 1.339859 2.510588 1.361917 0.000000 2.423858 2.513344 2.639556 4.143510 1.478949 2.455418 3.726496 0.000000 2.869818 3.693896 3.578333 4.880008 2.429953 3.410125 4.579849 1.557835 0.000000 3.874284 4.053188 4.309107 4.358771 2.427870 3.650149 4.481181 2.415633 1.549590 0.000000 4.520735 3.985913 3.544474 2.808789 1.505019 2.523307 3.062495 2.431946 2.429992 1.553866 0.000000 1.434970 1.249159 3.781633 5.025935 2.491151 3.604882 4.770856 1.515890 2.576769 3.270951 3.476002 0.000000 2.808506 3.088762 1.886008 4.404603 2.075253 2.291724 3.650279 1.127363 2.227963 3.350813 3.209299 2.148942 0.000000 3.682480 4.591381 3.305067 5.004267 2.866318 3.373836 4.509880 2.172676 1.106407 2.190323 2.802480 3.448932 2.364865 0.000000 2.426880 3.868428 4.436218 5.927407 3.378034 4.414409 5.633542 2.232987 1.101468 2.238719 3.419199 2.699904 2.822410 1.799364 0.000000 3.688596 3.732074 5.070376 4.854812 2.904352 4.346761 5.149567 2.817531 2.190463 1.107689 2.201935 3.148881 3.899298 3.094216 2.489436 0.000000 4.774462 5.149089 5.005656 4.927860 3.374392 4.386242 5.090651 3.401998 2.228841 1.106013 2.219492 4.329683 4.210644 2.485114 2.752166 1.793052 0.000000 5.149251 4.214085 4.348711 2.606917 2.141204 3.143760 3.321379 3.264286 3.392530 2.245995 1.101239 4.002199 4.108361 3.878539 4.277064 2.471157 2.796492 0.000000 5.337023 4.951790 3.447645 2.687408 2.153634 2.497836 2.799725 3.080661 2.906726 2.198474 1.108169 4.357209 3.577969 2.853753 3.963733 3.085974 2.429947 1.781603 0.000000 0.995799 2.324265 5.425799 6.979663 4.440477 5.493370 6.700818 3.266691 3.817667 4.671481 5.274047 1.962711 3.640000 4.671650 3.337045 4.312306 5.592392 5.772841 6.165295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4394907 0.6513497 0.5904840</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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 20376 LenC2= 3707 LenP2D= 13187.</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= 136 RedAO= T EigKep= 3.13D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20.</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">-659.164745215092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.062164512418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102580702674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.188873203260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126708690842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.144935014974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.043938188287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.108684731116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.963749716142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.114882649746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006197918630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.477560609664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362677959918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.548250902778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070690293114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.563452429467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015201526689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.568991849873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005539420407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569128307089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136457216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569301124127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172817038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569318001771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016877644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569321001216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002999445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389422214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068420998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569382628106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006794108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389314692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006686586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569388797295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000517397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389938357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001141062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389962044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389963522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389963656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389963689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.569389963695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-659.569389964</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.575280982503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.065068014558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.972860316145e+02</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=44760176.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75982 IEndB=       75982 NGot=  2818572288 MDV=  2775097721</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775097721 LenY=  2775078784</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=   9316 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">-4.07740862e+00 -1.07032604e+00 5.47075181e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038182559 0.006179997 -0.018160009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008242465 0.033862378 0.028881285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012914925 -0.005682050 0.028280173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102886 -0.004541146 0.088540362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009584180 0.000269052 0.002850043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019504117 0.008641790 -0.042724222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017923098 -0.004620315 -0.076537593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005363625 0.008424620 -0.001978122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013045573 -0.010823719 -0.005613061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180212 -0.007942817 0.011273829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010678164 -0.005240465 0.002686591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023381903 -0.020710255 -0.004653310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006092693 0.003058352 -0.011528527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215180 -0.001544721 -0.005413475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004951267 0.005077454 -0.001190287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001477005 0.001210687 0.005649364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073095 -0.007900392 0.000073856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006951656 0.001424064 0.003689210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003697257 -0.009440851 -0.009945452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384268 0.010298336 0.005819345</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088540362</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019941229</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">-659.607682631364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607802077584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119446220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607796034669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006042916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607803748511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007713842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920199688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116451177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607903154912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017044776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607919509681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016354769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920815032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001305351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920818149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920826115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920826553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920826606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920826608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607920826625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-659.607920827</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.568465068521e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.040890118993e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.853139695031e+02</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=44760176.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75982 IEndB=       75982 NGot=  2818572288 MDV=  2775097721</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775097721 LenY=  2775078784</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.691582 -18.646586 -18.577035 -18.555768 -13.942796 -13.892606 -13.877076 -9.912200 -9.808989 -9.787657 -9.785066 -9.784463 -0.892845 -0.841052 -0.812050 -0.761378 -0.706052 -0.592628 -0.562181 -0.551284 -0.468584 -0.410905 -0.407934 -0.357293 -0.323996 -0.300433 -0.291670 -0.278382 -0.264123 -0.256094 -0.237230 -0.231714 -0.228614 -0.214146 -0.197412 -0.183931 -0.181726 -0.172131 -0.156633 -0.117502 -0.111408 -0.105392 -0.056203 -0.041358 0.010906 0.022468 0.070081 0.124531 0.143653 0.173764 0.209580 0.224188 0.230384 0.239651 0.249147 0.259770 0.265475 0.270015 0.293079 0.303674 0.318802 0.326225 0.336769 0.361173 0.370496 0.385268 0.388198 0.404788 0.412703 0.423593 0.444587 0.470862 0.478556 0.499254 0.509044 0.523517 0.537688 0.561854 0.571101 0.583829 0.600857 0.615421 0.631219 0.637804 0.649681 0.666535 0.675197 0.725418 0.731353 0.764962 0.787345 0.793132 0.814356 0.819186 0.855692 0.861213 0.887009 0.912867 0.925920 0.949762 0.983862 0.992964 1.007404 1.022957 1.054706 1.070930 1.095811 1.122092 1.150463 1.204216 1.224002 1.261578 1.273377 1.293371 1.314047 1.368946 1.454219 1.494732 1.517836 1.682454 1.717679 1.775017 1.810229 1.853853 22.505138 22.640409 22.735585 22.766572 22.788061 31.418992 31.606949 31.695291 41.565619 41.650030 41.673292 41.711901</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.116845 29.117118 29.120065 29.119976 22.048279 22.050239 22.048427 15.957625 15.955941 15.958429 15.957772 15.957708 2.497594 2.256744 2.867550 2.542420 1.839848 2.188223 1.787889 1.868631 1.708904 1.407463 1.922592 1.456703 1.353497 2.178894 1.977154 1.448810 1.793872 1.587446 2.013199 1.641203 1.884648 1.850016 1.558280 1.532206 1.458291 1.266705 2.343369 2.075877 2.374353 2.047673 2.225330 2.104609 2.492704 2.462133 2.295214 2.568825 1.616797 2.697133 1.188321 1.532171 1.434918 1.793641 2.001103 1.578894 1.932168 2.253964 1.784301 1.306322 1.681908 1.310712 1.532269 1.865401 1.571456 2.292591 1.488742 1.993536 1.905464 2.011233 2.155591 2.072987 1.627533 2.124844 2.789438 1.932470 1.429912 2.616362 2.061250 2.281066 2.961689 2.206212 2.123120 2.143808 2.293706 2.213183 2.651915 2.584388 2.491695 2.368901 2.148230 2.380871 2.330936 2.304335 2.449566 2.463193 2.830855 2.626175 2.672813 2.633789 2.627769 2.806063 2.763437 2.742575 2.924244 2.685520 2.653251 2.954959 2.884187 2.836159 2.768933 2.859135 3.037047 2.845778 2.812525 2.895186 3.262469 2.923026 3.661963 4.841155 4.230059 4.967889 5.136574 5.126253 57.406852 57.410568 57.405696 57.389036 57.375485 80.109152 80.044987 80.070111 105.854767 105.842747 105.851037 105.843650</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.568465068521D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1674.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T16:12:22.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.415138 -0.181200 -0.492284 -0.333024 -0.058289 -0.089656 -0.029719 -0.153634 -0.479955 -0.453646 -0.362703 0.123360 0.300659 0.212649 0.222849 0.220318 0.196096 0.233641 0.185993 0.353683</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.89261 -13.87708 -9.91220 -9.80899 -9.78766 -9.78507 -9.78446 -0.89284 -0.84105 -0.81205 -0.76138 -0.70605 -0.59263 -0.56218 -0.55128 -0.46858 -0.41091 -0.40793 -0.35729 -0.32400 -0.30043 -0.29167 -0.27838 -0.26412 -0.25609 -0.23723 -0.23171 -0.22861 -0.21415 -0.19741 -0.18393 -0.18173 -0.17213 -0.15663 -0.11750 -0.11141 -0.10539 -0.05620 -0.04136 0.01091 0.02247</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">0.07008 0.12453 0.14365 0.17376 0.20958 0.22419 0.23038 0.23965 0.24915 0.25977 0.26548 0.27002 0.29308 0.30367 0.31880 0.32623 0.33677 0.36117 0.37050 0.38527 0.38820 0.40479 0.41270 0.42359 0.44459 0.47086 0.47856 0.49925 0.50904 0.52352 0.53769 0.56185 0.57110 0.58383 0.60086 0.61542 0.63122 0.63780 0.64968 0.66653 0.67520 0.72542 0.73135 0.76496 0.78734 0.79313 0.81436 0.81919 0.85569 0.86121 0.88701 0.91287 0.92592 0.94976 0.98386 0.99296 1.00740 1.02296 1.05471 1.07093 1.09581 1.12209 1.15046 1.20422 1.22400 1.26158 1.27338 1.29337 1.31405 1.36895 1.45422 1.49473 1.51784 1.68245 1.71768 1.77502 1.81023 1.85385 22.50514 22.64041 22.73558 22.76657 22.78806 31.41899 31.60695 31.69529 41.56562 41.65003 41.67329 41.71190</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-18.69158 -18.64659 -18.57703 -18.55577 -13.94280 -13.89261 -13.87708 -9.91220 -9.80899 -9.78766 -9.78507 -9.78446 -0.89284 -0.84105 -0.81205 -0.76138 -0.70605 -0.59263 -0.56218 -0.55128 -0.46858 -0.41091 -0.40793 -0.35729 -0.32400 -0.30043 -0.29167 -0.27838 -0.26412 -0.25609 -0.23723 -0.23171 -0.22861 -0.21415 -0.19741 -0.18393 -0.18173 -0.17213 -0.15663 -0.11750 -0.11141 -0.10539 -0.05620 -0.04136 0.01091 0.02247 0.07008 0.12453 0.14365 0.17376 0.20958 0.22419 0.23038 0.23965 0.24915 0.25977 0.26548 0.27002 0.29308 0.30367 0.31880 0.32623 0.33677 0.36117 0.37050 0.38527 0.38820 0.40479 0.41270 0.42359 0.44459 0.47086 0.47856 0.49925 0.50904 0.52352 0.53769 0.56185 0.57110 0.58383 0.60086 0.61542 0.63122 0.63780 0.64968 0.66653 0.67520 0.72542 0.73135 0.76496 0.78734 0.79313 0.81436 0.81919 0.85569 0.86121 0.88701 0.91287 0.92592 0.94976 0.98386 0.99296 1.00740 1.02296 1.05471 1.07093 1.09581 1.12209 1.15046 1.20422 1.22400 1.26158 1.27338 1.29337 1.31405 1.36895 1.45422 1.49473 1.51784 1.68245 1.71768 1.77502 1.81023 1.85385 22.50514 22.64041 22.73558 22.76657 22.78806 31.41899 31.60695 31.69529 41.56562 41.65003 41.67329 41.71190</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="136">0.58055 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09407 0.00579 0.09026 -0.00054 0.00465 0.00655 -0.00341 0.01222 0.01134 -0.00135 0.00406 -0.00002 0.00327 -0.02804 -0.00816 0.03034 0.00589 -0.00708 0.01875 -0.01427 0.02811 -0.01452 0.00165 0.00404 0.00989 0.00058 -0.00068 -0.00073 -0.00532 0.00206 -0.00198 0.00213 -0.00265 -0.00183 0.00154 -0.00533 0.05099 0.00231 -0.00505 -0.00894 -0.00724 -0.02062 0.01031 -0.00931 0.01762 0.00905 -0.00909 -0.00426 0.01593 0.00774 0.01804 0.00360 0.00230 -0.00949 0.00243 -0.00664 -0.00244 0.00814 -0.00812 -0.00422 0.00284 -0.00806 0.00044 0.00274 -0.00575 -0.00455 0.00838 -0.00139 0.00341 0.00632 0.00068 0.00190 -0.00298 0.00410 0.01165 -0.00038 -0.00158 -0.00293 -0.00053 -0.00488 0.00532 -0.00146 -0.01371 -0.00710 0.01538 0.00458 -0.01053 -0.00087 0.01898 0.00006 -0.03909 0.00177 -0.00162 0.01952 -0.00774 0.02013 -0.00396 0.01814 0.00751 0.01076 0.00377 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.13241 0.85935 0.95386 0.89575 1.05236 1.14986 1.22892 0.30594 0.39214 0.48184 1.13254 0.85916 0.97828 0.84288 1.24911 1.09199 1.03572 0.42638 0.31672 0.29694 1.13270 0.85903 0.97197 0.94572 1.21608 1.20325 0.87962 0.44267 0.48145 0.28406 1.13268 0.85911 0.97348 0.93662 1.29612 1.10436 0.90522 0.50207 0.44917 0.25582 1.15969 0.83042 0.85457 0.81626 0.86053 1.02602 1.01924 0.08334 0.19739 0.21775 1.15980 0.83050 0.89595 0.61676 0.89100 1.09795 0.89023 0.13082 0.35267 0.12023 1.16040 0.82978 0.94427 0.83748 0.87973 0.88453 0.94697 0.19863 0.27053 0.09467 1.17428 0.81402 0.72934 0.60650 0.81694 0.86717 0.94231 -0.01915 0.06788 0.17750 1.17432 0.81422 0.72723 0.62965 0.91473 0.84788 0.88974 0.22215 0.12000 0.13483 1.17433 0.81422 0.72484 0.62570 0.86768 0.90098 0.88145 0.10881 0.22209 0.14727 1.17438 0.81421 0.73789 0.61458 0.88282 0.78876 0.94356 0.10414 0.09617 0.22908 1.17479 0.81382 0.81561 0.26092 0.76596 0.84659 0.77747 0.09552 0.14835 0.15391 0.47991 0.21254 0.51330 0.27204 0.51385 0.24576 0.51491 0.28127 0.51515 0.28621 0.51393 0.23639 0.51318 0.28149 0.47988 0.17127</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.452434 -0.229708 -0.416555 -0.414648 -0.065230 0.014080 -0.046987 -0.176789 -0.474770 -0.467370 -0.385579 0.147054 0.307558 0.214663 0.240388 0.203826 0.198637 0.249683 0.205328 0.348852</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.69109932e+00 -4.75222081e-01 5.40769410e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.3818 -1.2079 1.3745</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5586</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.2603 -73.7241 -86.0458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9622 0.5407 -0.7387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.5836 12.9526 0.6310 1.9622 0.5407 -0.7387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.2084 30.9106 30.3567 -4.6351 44.4037 10.9976 -9.8941 2.4979 -5.5755 3.2165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1720.1751 -721.4138 -475.3819 126.7340 12.2398 102.8387 2.4657 97.3814 11.1823 -331.4348 -355.9534 -208.0205 34.4977 21.0465 50.2760</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">-659.6079208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.585E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.989E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.0990492,9.6299431,0.4691061,1.4588813,0.4020133,-0.5491983</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H8N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.8620491 -0.6898372 0.4442571</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.95909731"
                        y3="1.38707677"
                        z3="-0.11901491">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000114592 -0.000019868 -0.000058905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021531 -0.000029832 -0.000049342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020616 -0.000016935 0.000033251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011314 0.000030834 -0.000134734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000097401 0.000032072 0.000118237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058769 0.000016251 -0.000188096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048642 -0.000034649 0.000159904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034899 -0.000113469 0.000024091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000083422 -0.000006249 -0.000015095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008576 0.000060420 0.000033761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027399 -0.000006882 -0.000052489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000137956 0.000105763 0.000115402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006924 0.000017077 -0.000041252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037605 -0.000003754 0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025874 0.000006163 0.000009985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001534 -0.000011931 0.000010372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000727 -0.000023413 0.000007090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014171 0.000007928 0.000022311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000023407 -0.000006636 0.000010189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011624 -0.000002889 -0.000006707</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.17190093"
                        y3="2.05769273"
                        z3="1.19039384"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.11173242"
                        y3="0.29297203"
                        z3="-2.11341125"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.97722775"
                        y3="-0.77317826"
                        z3="0.72453173"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.39368126"
                        y3="-0.22569456"
                        z3="0.20136536"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.49367983"
                        y3="-0.12424112"
                        z3="-0.88625594"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.78454989"
                        y3="-0.39384184"
                        z3="-0.54598039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90096919"
                        y3="0.14085313"
                        z3="-0.41248539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.72782103"
                        y3="-1.17610902"
                        z3="-0.50617532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21452515"
                        y3="-1.96820595"
                        z3="0.72278338"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.29970637"
                        y3="-1.62118518"
                        z3="0.75711351"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.60425255"
                        y3="1.25624754"
                        z3="0.33531758"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.63345076"
                        y3="0.52647318"
                        z3="-1.43751187"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.43968131"
                        y3="-1.69671781"
                        z3="-1.43895569"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.8157414"
                        y3="-1.00391628"
                        z3="-0.50933395"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.71676163"
                        y3="-1.60672978"
                        z3="1.64151487"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3884785"
                        y3="-3.05731035"
                        z3="0.63997589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7511448"
                        y3="-1.64832704"
                        z3="1.76120162"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86861055"
                        y3="-2.32462022"
                        z3="0.11714027"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3376531"
                        y3="2.17666207"
                        z3="0.35518667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.07119999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004925</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H8N3O4)]</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="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.9591"
                        y3="1.38708"
                        z3="-0.11902"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1719"
                        y3="2.05769"
                        z3="1.19039"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.11173"
                        y3="0.29297"
                        z3="-2.11341"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.97723"
                        y3="-0.77318"
                        z3="0.72453"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.39368"
                        y3="-0.2257"
                        z3="0.20137"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.49368"
                        y3="-0.12424"
                        z3="-0.88626"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.78455"
                        y3="-0.39384"
                        z3="-0.54598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90097"
                        y3="0.14085"
                        z3="-0.41249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.72782"
                        y3="-1.17611"
                        z3="-0.50618"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21453"
                        y3="-1.96821"
                        z3="0.72278"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.29971"
                        y3="-1.62119"
                        z3="0.75711"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.60425"
                        y3="1.25625"
                        z3="0.33532"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.63345"
                        y3="0.52647"
                        z3="-1.43751"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.43968"
                        y3="-1.69672"
                        z3="-1.43896"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.81574"
                        y3="-1.00392"
                        z3="-0.50933"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.71676"
                        y3="-1.60673"
                        z3="1.64152"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.38848"
                        y3="-3.05731"
                        z3="0.63998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.75115"
                        y3="-1.64833"
                        z3="1.7612"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86861"
                        y3="-2.32462"
                        z3="0.11714"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.33765"
                        y3="2.17666"
                        z3="0.35519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.07119999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/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-20427.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=000004925-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000004925</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000247 0.000071 0.009865 0.002835</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.059016e-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">739.1217327229</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.959097"
                                 y3="1.387077"
                                 z3="-0.119015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.171901"
                                 y3="2.057693"
                                 z3="1.190394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.111732"
                                 y3="0.292972"
                                 z3="-2.113411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.977228"
                                 y3="-0.773178"
                                 z3="0.724532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.393681"
                                 y3="-0.225695"
                                 z3="0.201365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.49368"
                                 y3="-0.124241"
                                 z3="-0.886256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.78455"
                                 y3="-0.393842"
                                 z3="-0.54598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.900969"
                                 y3="0.140853"
                                 z3="-0.412485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.727821"
                                 y3="-1.176109"
                                 z3="-0.506175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.214525"
                                 y3="-1.968206"
                                 z3="0.722783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.299706"
                                 y3="-1.621185"
                                 z3="0.757114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.604253"
                                 y3="1.256248"
                                 z3="0.335318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.633451"
                                 y3="0.526473"
                                 z3="-1.437512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.439681"
                                 y3="-1.696718"
                                 z3="-1.438956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.815741"
                                 y3="-1.003916"
                                 z3="-0.509334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.716762"
                                 y3="-1.60673"
                                 z3="1.641515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.388478"
                                 y3="-3.05731"
                                 z3="0.639976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.751145"
                                 y3="-1.648327"
                                 z3="1.761202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.868611"
                                 y3="-2.32462"
                                 z3="0.11714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.337653"
                                 y3="2.176662"
                                 z3="0.355187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.07119999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.314810 0.000000 4.663296 4.386838 0.000000 6.373243 5.044416 3.559589 0.000000 3.734273 2.939913 2.478467 2.692240 0.000000 4.764448 4.022267 1.351244 2.284003 1.550229 0.000000 6.028553 4.967748 2.393089 1.339859 2.510588 1.361917 0.000000 2.423858 2.513345 2.639556 4.143510 1.478948 2.455418 3.726496 0.000000 2.869818 3.693896 3.578333 4.880008 2.429953 3.410126 4.579849 1.557835 0.000000 3.874284 4.053189 4.309106 4.358771 2.427869 3.650149 4.481181 2.415633 1.549590 0.000000 4.520734 3.985913 3.544474 2.808790 1.505018 2.523307 3.062495 2.431946 2.429991 1.553865 0.000000 1.434969 1.249159 3.781633 5.025935 2.491152 3.604883 4.770857 1.515890 2.576769 3.270951 3.476002 0.000000 2.808505 3.088762 1.886008 4.404603 2.075253 2.291724 3.650279 1.127364 2.227963 3.350813 3.209299 2.148943 0.000000 3.682480 4.591382 3.305066 5.004267 2.866318 3.373836 4.509880 2.172676 1.106408 2.190323 2.802480 3.448933 2.364865 0.000000 2.426880 3.868428 4.436217 5.927407 3.378034 4.414409 5.633542 2.232986 1.101467 2.238718 3.419199 2.699904 2.822409 1.799365 0.000000 3.688596 3.732074 5.070376 4.854813 2.904352 4.346762 5.149567 2.817531 2.190463 1.107689 2.201935 3.148881 3.899298 3.094216 2.489436 0.000000 4.774462 5.149089 5.005655 4.927859 3.374391 4.386241 5.090650 3.401997 2.228841 1.106013 2.219491 4.329683 4.210644 2.485114 2.752166 1.793051 0.000000 5.149251 4.214085 4.348711 2.606917 2.141204 3.143761 3.321379 3.264286 3.392530 2.245995 1.101239 4.002200 4.108361 3.878540 4.277064 2.471158 2.796492 0.000000 5.337023 4.951791 3.447645 2.687408 2.153634 2.497836 2.799724 3.080661 2.906726 2.198474 1.108170 4.357209 3.577969 2.853753 3.963733 3.085975 2.429947 1.781603 0.000000 0.995800 2.324265 5.425799 6.979663 4.440477 5.493370 6.700818 3.266691 3.817666 4.671480 5.274047 1.962710 3.640000 4.671651 3.337044 4.312306 5.592392 5.772841 6.165295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H8N3O4(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.177483"
                                 y3="-0.58151"
                                 z3="0.225972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.841294"
                                 y3="-1.320074"
                                 z3="-1.513991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.205615"
                                 y3="-1.309185"
                                 z3="1.642047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.023462"
                                 y3="-0.038659"
                                 z3="-1.142171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.466831"
                                 y3="0.03893"
                                 z3="-0.302069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.57773"
                                 y3="-0.679866"
                                 z3="0.505672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.846042"
                                 y3="-0.69938"
                                 z3="0.009867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.809106"
                                 y3="-0.108438"
                                 z3="0.431113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.153686"
                                 y3="1.302253"
                                 z3="0.995086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.537261"
                                 y3="2.23779"
                                 z3="-0.075436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.772961"
                                 y3="1.502638"
                                 z3="-0.472133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.905011"
                                 y3="-0.712933"
                                 z3="-0.424166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.579717"
                                 y3="-0.833756"
                                 z3="1.263125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.621938"
                                 y3="1.426524"
                                 z3="1.957344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.23304"
                                 y3="1.451224"
                                 z3="1.156436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.217868"
                                 y3="2.315445"
                                 z3="-0.945906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.341733"
                                 y3="3.25883"
                                 z3="0.302071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.106925"
                                 y3="1.690977"
                                 z3="-1.504472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.598858"
                                 y3="1.799647"
                                 z3="0.204417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.835485"
                                 y3="-1.059123"
                                 z3="-0.348952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.07119999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,8,12,7,5,6,1,2,4,3/CRV:5.3,6.2,10.1,11.1,12.1/rA:20OO1O1O1NNN2CCCCC3HHHHHHHH/rB:;;;;s3s5;s4s6;s5;s8;s9;s5s10;s1s2s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4394907 0.6513497 0.5904840</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= 3916 NPrTT= 20376 LenC2= 3707 LenP2D= 13187.</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= 136 RedAO= T EigKep= 3.13D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20.</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">-659.188203550892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.162574184157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025629366735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.910115983228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.252458200929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513852307890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.396263675338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513835703797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016604093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.450481777973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.063353925824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.437456852839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.986975074866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.565623094419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">14.871833758420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.871812964699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-16.306189870279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.846047807886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.974234843188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.209099722841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.363051914955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.402156658325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193056935484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.539003688070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136847029746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.597585234800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058581546730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.606511171203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008925936403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607569108706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001057937503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607967084879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397976173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607969298941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002214062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607984636934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015337993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607986635006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001998073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607987096985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607987126185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607987135513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607987136823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607987136881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.607987136886</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">-659.607987137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.568462043629e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.040889733976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.853138097533e+02</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=44760944.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76750 IEndB=       76750 NGot=  2818572288 MDV=  2775096953</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775096953 LenY=  2775078016</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=   9316 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 2818571948 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=44690232.</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= 9316 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 3.67D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 4.94D+02 5.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 2.01D+00 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 2.66D-03 5.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 7.57D-07 8.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 6.63D-11 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 2.51D-14 2.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 300 with 63 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 99.01 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">128.349 -2.074 81.454 -9.203 -5.106 87.230</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.245 8.964 139.477 -71.804 -34.470 240.070</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">PT597.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T16:13:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.69158 -18.64659 -18.57704 -18.55577 -13.94280 -13.89261 -13.87709 -9.91220 -9.80900 -9.78766 -9.78507 -9.78447 -0.89285 -0.84105 -0.81205 -0.76138 -0.70606 -0.59263 -0.56218 -0.55128 -0.46858 -0.41091 -0.40794 -0.35730 -0.32400 -0.30043 -0.29168 -0.27838 -0.26412 -0.25610 -0.23723 -0.23171 -0.22862 -0.21415 -0.19741 -0.18393 -0.18173 -0.17213 -0.15664 -0.11750 -0.11141 -0.10540 -0.05621 -0.04136 0.01091 0.02247</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">0.07008 0.12453 0.14365 0.17376 0.20958 0.22417 0.23037 0.23965 0.24914 0.25977 0.26547 0.27000 0.29308 0.30365 0.31880 0.32622 0.33677 0.36117 0.37047 0.38527 0.38819 0.40478 0.41270 0.42358 0.44458 0.47082 0.47853 0.49925 0.50904 0.52346 0.53766 0.56185 0.57104 0.58382 0.60086 0.61542 0.63121 0.63779 0.64968 0.66652 0.67520 0.72542 0.73135 0.76496 0.78733 0.79312 0.81433 0.81918 0.85569 0.86120 0.88700 0.91285 0.92591 0.94973 0.98385 0.99296 1.00739 1.02295 1.05467 1.07092 1.09579 1.12208 1.15045 1.20422 1.22399 1.26157 1.27338 1.29337 1.31404 1.36893 1.45420 1.49472 1.51783 1.68246 1.71768 1.77501 1.81025 1.85384 22.50513 22.64040 22.73558 22.76657 22.78805 31.41898 31.60694 31.69528 41.56562 41.65003 41.67329 41.71190</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.452427 -0.229704 -0.416489 -0.414637 -0.065026 0.014037 -0.046996 -0.177243 -0.474668 -0.467472 -0.385635 0.147142 0.307617 0.214678 0.240398 0.203861 0.198649 0.249708 0.205355 0.348853</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O O N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.103574 -0.229704 -0.416489 -0.414637 -0.065026 0.014037 -0.046996 0.130374 -0.019591 -0.064962 0.069427 0.147142</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.45748787e+00 1.85061195e+00 4.57762133e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.28348965e+02 -2.07363615e+00 8.14538399e+01 -9.20293702e+00 -5.10565113e+00 8.72303247e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3025 0.0006 0.0009 0.0010 7.5898 16.6374 32.7351 56.2098 66.2241</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">32.1728 56.0817 66.2189 131.5574 174.0803 190.9397 241.6705 257.3046 293.6581 333.9372 392.8282 421.4007 473.2089 510.7621 546.4607 568.7423 609.3950 652.8943 662.8174 768.6428 813.9803 839.7597 879.3337 908.2617 917.0119 950.9712 964.0624 1002.1153 1045.9980 1090.8094 1111.5042 1142.1872 1157.0367 1162.1010 1195.8705 1215.4153 1250.5023 1258.0498 1282.3285 1301.4564 1312.3328 1317.2910 1459.9929 1466.3899 1476.8851 1665.9174 2764.9161 2978.5075 2985.0808 3004.3745 3048.5574 3078.6973 3093.4974 3501.3334</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">11.2752 4.2832 9.9677 4.7227 3.2158 5.0051 3.5824 9.5240 5.2822 4.2678 8.8657 6.5842 4.6320 2.1136 9.7719 3.2034 1.6573 5.3975 3.9891 4.5660 4.3583 2.0028 2.5724 2.4193 2.4245 3.0021 3.9728 2.3349 1.8756 2.1283 2.0829 2.5285 3.2401 1.6618 2.3253 1.3703 1.9764 1.6539 1.4027 1.3498 1.4541 1.4960 1.0854 1.0924 1.0901 8.2688 1.0762 1.0691 1.0606 1.0653 1.0998 1.0969 1.1019 1.0637</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0069 0.0079 0.0258 0.0482 0.0574 0.1075 0.1233 0.3715 0.2684 0.2804 0.8061 0.6889 0.6111 0.3249 1.7193 0.6105 0.3626 1.3556 1.0325 1.5894 1.7013 0.8322 1.1719 1.1759 1.2012 1.5996 2.1755 1.3815 1.2090 1.4921 1.5162 1.9435 2.5557 1.3223 1.9593 1.1927 1.8209 1.5423 1.3589 1.3470 1.4755 1.5295 1.3632 1.3840 1.4010 13.5206 4.8476 5.5884 5.5683 5.6653 6.0223 6.1254 6.2127 7.6832</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.5603 1.6437 0.2521 6.4570 1.9372 1.7519 9.3895 1.6222 1.5196 2.0195 12.4283 18.1588 33.3667 42.2327 41.4938 10.5093 53.0522 41.2253 24.6388 13.5871 3.6446 49.4399 19.6866 170.4129 24.2908 111.1210 71.4232 193.5646 45.3939 1.0194 13.2374 104.0657 136.8359 13.1712 24.0895 3.0244 11.5343 16.9142 14.9605 13.8507 20.6437 5.7278 6.3134 9.1533 2.4085 240.3680 279.4371 27.6354 59.9247 28.7135 72.9709 29.1711 34.2939 2.1327</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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