<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250657</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.37312"
                        y3="-1.17571"
                        z3="0.15134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.20478"
                        y3="1.24445"
                        z3="0.01551"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.29532"
                        y3="0.87965"
                        z3="-0.07838"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.11839"
                        y3="-0.79013"
                        z3="-0.00135"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.66002"
                        y3="0.74625"
                        z3="0.12456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93815"
                        y3="0.42116"
                        z3="-0.03117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75821"
                        y3="-0.33766"
                        z3="-0.01067"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07431"
                        y3="1.40252"
                        z3="-0.00382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59507"
                        y3="-0.94268"
                        z3="-0.04415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4144"
                        y3="1.02567"
                        z3="0.00428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.74464"
                        y3="-1.31846"
                        z3="-0.03398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.43143"
                        y3="0.03899"
                        z3="0.0558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.26543"
                        y3="0.03086"
                        z3="0.01179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.55876"
                        y3="-0.73822"
                        z3="0.0203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.9008"
                        y3="-0.05735"
                        z3="0.02084"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.17606"
                        y3="2.46179"
                        z3="0.00979"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.37786"
                        y3="-1.7114"
                        z3="-0.05721"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19692"
                        y3="1.79434"
                        z3="0.0233"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.99574"
                        y3="-2.37778"
                        z3="-0.04344"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41649"
                        y3="1.89135"
                        z3="-0.01816"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.24128"
                        y3="-1.80358"
                        z3="-0.00423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.73053"
                        y3="1.67695"
                        z3="-0.2778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.68094"
                        y3="-1.3684"
                        z3="-0.87008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.40795"
                        y3="-0.03319"
                        z3="0.03038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.66525"
                        y3="-1.37474"
                        z3="0.90825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.68845"
                        y3="0.42603"
                        z3="0.62274"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.25177"
                        y3="-0.17041"
                        z3="-1.01705"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.73535"
                        y3="-1.07431"
                        z3="0.43232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C10H13N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12589999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10523.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=000250657.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250657</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 13 6 12 20 7 13 21 12 15 22 8 9 10 11 10 16 11 17 18 19 14 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2198 1.2151 1.4333 1.4197 1.0207 1.4335 1.4106 1.0209 1.4193 1.4819 1.0164 1.4103 1.4064 1.4061 1.4106 1.3921 1.0885 1.3915 1.0972 1.0971 1.0887 1.5047 1.0977 1.1038 1.0977 1.1029 1.1014 1.1095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 12 7 7 13 12 12 15 3 3 8 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 3 2 2 4 13 13 13 23 23 24 5 5 5 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">12 20 20 13 21 21 15 22 22 8 9 9 10 11 11 10 16 16 11 17 17 8 18 18 9 19 19 3 5 5 4 14 14 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">124.4174 115.3105 119.1014 126.0091 115.3115 118.6794 116.8185 119.8134 114.2523 117.2467 122.7443 119.9906 122.5457 117.5439 119.9103 120.1877 120.8156 118.9966 119.7818 120.3638 119.8537 119.8536 120.3403 119.806 120.2754 120.7271 118.9976 123.9731 122.2631 113.7177 122.7319 123.597 113.6711 112.6138 109.5636 112.602 106.7675 108.2072 106.7601 108.7897 112.8556 110.2572 109.3712 107.809 107.633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">12 12 20 20 6 6 20 20 13 13 21 21 7 7 21 21 15 15 22 22 12 12 12 22 22 22 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 16 16 6 6 17 17 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 12 12 12 12 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 9 8 9 1 5 1 5 10 11 10 11 2 14 2 14 1 3 1 3 26 27 28 26 27 28 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">171.8353 -9.7305 4.3612 -177.2045 4.266 -173.308 171.2991 -6.275 0.5717 -179.5157 -179.3941 0.5185 0.0621 -179.9527 -179.9731 0.0121 12.9997 -169.3795 158.0998 -24.2794 -148.1608 90.2641 -30.1313 64.8278 -56.7473 -177.1427 178.1882 -1.7221 -0.2913 179.7984 -178.2002 2.1041 0.1926 -179.5031 179.9034 -0.0369 -0.0072 -179.9475 179.9942 -0.0573 -0.0908 179.8577 0.1974 -179.862 -179.8906 0.05 -0.0027 -179.9521 179.6945 -0.2549 118.6506 -0.0145 -118.6629 -61.3344 -179.9995 61.3521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5837 LenP2D= 19376.</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= 176 RedAO= T EigKep= 4.20D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 13 out of a maximum of 139</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="78">0.00117 0.00412 0.00688 0.00789 0.01062 0.01248 0.01302 0.01397 0.01439 0.01549 0.01733 0.01783 0.01951 0.02031 0.02056 0.02073 0.02098 0.02114 0.02126 0.03708 0.05569 0.07059 0.07180 0.07501 0.07554 0.15208 0.15572 0.15940 0.15995 0.15997 0.16000 0.16003 0.16006 0.16010 0.16055 0.16252 0.16297 0.16559 0.21936 0.22176 0.22818 0.22913 0.23347 0.23868 0.24601 0.25001 0.25112 0.26824 0.31871 0.32781 0.33164 0.33363 0.33417 0.33521 0.33730 0.33958 0.34016 0.34966 0.35021 0.35119 0.35686 0.36686 0.40397 0.40729 0.41305 0.42737 0.42987 0.43747 0.44192 0.44231 0.44596 0.45129 0.45494 0.48161 0.50669 0.56900 0.80199 0.96795</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74495853D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049618 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.39782 2.39484 2.68753 2.65712 1.93150 2.69577 2.63714 1.93325 2.64165 2.76910 1.92795 2.68460 2.68485 2.68337 2.68253 2.65854 2.07565 2.65791 2.06194 2.06181 2.07567 2.89263 2.09003 2.07740 2.09005 2.09043 2.09067 2.08206 2.23052 2.00217 2.05050 2.24893 2.00772 2.02654 2.11288 2.10386 2.06644 2.05295 2.15595 2.07428 2.15137 2.05632 2.07550 2.12343 2.08924 2.07051 2.08494 2.08298 2.11526 2.08466 2.08473 2.11380 2.12356 2.08932 2.07030 2.16737 2.13799 1.97783 2.15916 2.13960 1.98442 1.94436 1.89302 1.94394 1.89714 1.88726 1.89711 1.94624 1.94733 1.87204 1.90246 1.89754 1.89687 3.13869 -0.00336 -0.00241 3.13873 0.00033 -3.14112 3.14142 -0.00004 0.00152 -3.14078 -3.13889 0.00199 0.00181 -3.13946 -3.14097 0.00095 0.00137 -3.14036 3.14068 -0.00105 -2.08752 2.06367 -0.01183 1.05630 -1.07569 3.13199 3.14127 -0.00025 0.00011 -3.14142 -3.14129 0.00038 -0.00015 3.14152 3.14052 -0.00086 -0.00036 3.14145 -3.14059 0.00073 0.00032 -3.14154 0.00015 3.14152 -3.14151 -0.00014 -0.00006 -3.14139 3.14145 0.00012 2.08878 0.00144 -2.08561 -1.05314 -3.14048 1.05566</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00004 -0.00003 0.00004 0.00002 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00006 0.00003 0.00006 -0.00009 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00007 -0.00001 0.00007 -0.00004 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00005 -0.00037 -0.00047 0.00003 -0.00007 -0.00047 -0.00049 -0.00087 -0.00090 0.00006 0.00004 0.00006 0.00004 -0.00011 0.00010 -0.00011 0.00009 -0.00026 -0.00023 -0.00044 -0.00041 -0.00044 -0.00044 -0.00038 -0.00027 -0.00027 -0.00021 -0.00017 -0.00018 -0.00007 -0.00009 0.00017 0.00032 0.00007 0.00022 0.00004 0.00002 0.00005 0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00001 0.00003 0.00003 0.00005 -0.00001 0.00000 -0.00016 -0.00015 0.00016 0.00017 0.00019 -0.00005 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00007 -0.00005 0.00000 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00007 -0.00002 0.00001 -0.00005 0.00008 -0.00008 -0.00005 -0.00003 -0.00001 -0.00020 -0.00016 -0.00025 -0.00021 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00008 0.00001 -0.00007 -0.00043 -0.00047 0.00016 0.00012 0.00132 0.00132 0.00128 0.00075 0.00075 0.00071 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00006 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00030 0.00027 0.00028 0.00037 0.00034 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00005 -0.00005 0.00004 0.00005 0.00000 0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00006 -0.00001 0.00007 0.00000 0.00007 -0.00007 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00008 -0.00005 0.00006 0.00005 0.00002 -0.00004 -0.00004 -0.00006 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00045 -0.00052 -0.00001 -0.00008 -0.00067 -0.00066 -0.00112 -0.00111 0.00007 0.00003 0.00006 0.00002 -0.00012 0.00001 -0.00010 0.00003 -0.00069 -0.00070 -0.00028 -0.00029 0.00088 0.00088 0.00090 0.00049 0.00048 0.00051 -0.00016 -0.00017 -0.00009 -0.00010 0.00013 0.00032 0.00006 0.00024 -0.00002 0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00005 -0.00007 0.00005 0.00001 0.00006 0.00002 0.00001 0.00003 -0.00018 -0.00016 0.00046 0.00044 0.00047 0.00033 0.00031 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.39777 2.39479 2.68756 2.65717 1.93150 2.69581 2.63718 1.93325 2.64162 2.76908 1.92795 2.68463 2.68484 2.68335 2.68255 2.65857 2.07565 2.65795 2.06193 2.06181 2.07567 2.89262 2.09005 2.07740 2.09007 2.09046 2.09067 2.08205 2.23051 2.00212 2.05055 2.24887 2.00771 2.02661 2.11288 2.10393 2.06637 2.05291 2.15598 2.07429 2.15135 2.05632 2.07552 2.12342 2.08925 2.07051 2.08494 2.08299 2.11526 2.08465 2.08474 2.11379 2.12355 2.08934 2.07030 2.16738 2.13803 1.97777 2.15913 2.13968 1.98437 1.94443 1.89307 1.94396 1.89710 1.88723 1.89706 1.94629 1.94726 1.87203 1.90247 1.89754 1.89689 3.13824 -0.00388 -0.00241 3.13865 -0.00034 3.14141 3.14030 -0.00114 0.00160 -3.14075 -3.13883 0.00201 0.00169 -3.13944 -3.14108 0.00097 0.00068 -3.14106 3.14040 -0.00134 -2.08664 2.06455 -0.01093 1.05679 -1.07521 3.13250 3.14111 -0.00042 0.00002 -3.14151 -3.14116 0.00070 -0.00010 -3.14143 3.14049 -0.00085 -0.00034 3.14151 -3.14060 0.00070 0.00027 3.14158 0.00020 3.14153 -3.14145 -0.00012 -0.00005 -3.14136 3.14127 -0.00004 2.08923 0.00188 -2.08515 -1.05281 -3.14017 1.05599</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">0.000041 0.000009 0.003573 0.000496</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">-3.773477e-08</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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 13 6 12 20 7 13 21 12 15 22 8 9 10 11 10 16 11 17 18 19 14 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2689 1.2673 1.4222 1.4061 1.0221 1.4265 1.3955 1.023 1.3979 1.4653 1.0202 1.4206 1.4208 1.42 1.4195 1.4068 1.0984 1.4065 1.0911 1.0911 1.0984 1.5307 1.106 1.0993 1.106 1.1062 1.1063 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 12 7 7 13 12 12 15 3 3 8 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 3 2 2 4 13 13 13 23 23 24 5 5 5 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">12 20 20 13 21 21 15 22 22 8 9 9 10 11 11 10 16 16 11 17 17 8 18 18 9 19 19 3 5 5 4 14 14 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">127.7996 114.7156 117.4848 128.8541 115.0337 116.1122 121.0593 120.5425 118.398 117.6253 123.5271 118.8477 123.2645 117.8182 118.9173 121.6635 119.7048 118.6317 119.4584 119.3461 121.1956 119.4422 119.4461 121.1117 121.6709 119.7094 118.6196 124.1809 122.4979 113.3212 123.711 122.5901 113.6989 111.4038 108.4621 111.3798 108.698 108.1322 108.6967 111.5111 111.5741 107.2598 109.0028 108.721 108.6825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">12 12 20 20 6 6 20 20 13 13 21 21 7 7 21 21 15 15 22 22 12 12 12 22 22 22 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 16 16 6 6 17 17 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 12 12 12 12 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 9 8 9 1 5 1 5 10 11 10 11 2 14 2 14 1 3 1 3 26 27 28 26 27 28 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">179.8336 -0.1924 -0.138 179.836 0.019 180.027 179.9899 -0.0021 0.0872 -179.9536 -179.8452 0.114 0.1037 -179.8775 -179.9645 0.0542 0.0786 -179.9293 179.9478 -0.0601 -119.6062 118.2393 -0.6781 60.5218 -61.6326 179.45 179.9817 -0.0146 0.0064 -179.9898 -179.9826 0.022 -0.0089 -180.0043 179.9383 -0.0492 -0.0205 179.9921 -179.9427 0.0421 0.0183 180.0031 0.0084 179.9956 -179.9952 -0.008 -0.0035 -179.9884 179.9918 0.0069 119.6781 0.0825 -119.4968 -60.3404 -179.936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.373115"
                                 y3="-1.175707"
                                 z3="0.151337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.204781"
                                 y3="1.244449"
                                 z3="0.015505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.295324"
                                 y3="0.879653"
                                 z3="-0.078378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.118388"
                                 y3="-0.790125"
                                 z3="-0.001353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.660017"
                                 y3="0.746251"
                                 z3="0.124562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.93815"
                                 y3="0.421158"
                                 z3="-0.031166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.758205"
                                 y3="-0.337662"
                                 z3="-0.010673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.074306"
                                 y3="1.402516"
                                 z3="-0.003817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.59507"
                                 y3="-0.94268"
                                 z3="-0.044148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.414403"
                                 y3="1.025668"
                                 z3="0.004284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.74464"
                                 y3="-1.31846"
                                 z3="-0.033979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.431429"
                                 y3="0.038988"
                                 z3="0.055801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.265434"
                                 y3="0.030863"
                                 z3="0.011788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.558763"
                                 y3="-0.738215"
                                 z3="0.020299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.900801"
                                 y3="-0.057351"
                                 z3="0.020838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.176055"
                                 y3="2.461794"
                                 z3="0.009787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.377864"
                                 y3="-1.711403"
                                 z3="-0.057212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.19692"
                                 y3="1.794341"
                                 z3="0.023299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.995742"
                                 y3="-2.37778"
                                 z3="-0.043436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.416491"
                                 y3="1.891354"
                                 z3="-0.01816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.241276"
                                 y3="-1.803582"
                                 z3="-0.004232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.730527"
                                 y3="1.676948"
                                 z3="-0.277801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.680944"
                                 y3="-1.3684"
                                 z3="-0.870084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.40795"
                                 y3="-0.033194"
                                 z3="0.03038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.665251"
                                 y3="-1.374739"
                                 z3="0.908248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.688448"
                                 y3="0.426031"
                                 z3="0.622738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.251767"
                                 y3="-0.170407"
                                 z3="-1.017047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.735346"
                                 y3="-1.074307"
                                 z3="0.432319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H13N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12589999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.956137 0.000000 2.332146 6.511010 0.000000 6.504737 2.306518 5.665895 0.000000 2.313170 8.879456 2.377131 7.929684 0.000000 2.917591 5.208620 1.433307 4.233627 3.739282 0.000000 5.201828 2.913674 4.232911 1.433495 6.510509 2.801171 0.000000 4.307670 4.133544 2.427775 3.751548 4.781316 1.410276 2.421525 0.000000 2.794647 5.275003 2.492576 3.716837 4.405082 1.406388 2.430035 2.439187 0.000000 5.271433 2.798964 3.713520 2.490121 6.082032 2.429237 1.406091 1.392099 2.813311 0.000000 4.124394 4.306220 3.751673 2.432053 5.787787 2.420343 1.410610 2.802493 1.391451 2.438234 0.000000 1.219841 7.730877 1.419668 6.602333 1.419288 2.523897 5.203709 3.762039 3.003097 4.945531 4.392070 0.000000 7.734515 1.215106 6.616050 1.410641 8.954785 5.218377 2.534268 4.409901 4.957360 3.019614 3.770777 7.696993 0.000000 8.943546 2.400885 8.019596 2.441023 10.326566 6.599748 3.821733 5.887493 6.157566 4.504138 4.849269 9.023794 1.504744 0.000000 2.767119 10.189087 3.726565 9.048935 1.481918 4.985938 7.664199 6.150912 5.379481 7.394959 6.764265 2.471498 10.166622 11.479773 0.000000 4.844857 4.546832 2.646175 4.629088 4.802309 2.178683 3.402754 1.088547 3.430587 2.142906 3.891004 4.058271 5.063226 6.567214 6.254513 0.000000 2.076413 6.317300 2.748773 4.590006 4.104343 2.177577 3.424071 3.436297 1.097211 3.910511 2.158696 2.700698 5.906527 7.004991 4.816528 4.343318 0.000000 6.313705 2.081814 4.585548 2.743934 6.937314 3.423049 2.176939 2.158646 3.910376 1.097065 3.435393 5.895815 2.718223 4.209019 8.306736 2.465094 5.007575 0.000000 4.535397 4.839623 4.630681 2.651046 6.463389 3.402079 2.178188 3.891176 2.142474 3.429433 1.088715 5.044845 4.061465 4.849061 7.276732 4.979701 2.465411 4.342105 0.000000 3.217254 6.652884 1.020709 6.150244 2.522903 2.084979 4.732510 2.538353 3.368976 3.927552 4.505098 2.113487 6.936169 8.397666 3.992416 2.312085 3.749684 4.614617 5.465298 0.000000 6.645946 3.196752 6.152982 1.020884 8.303533 4.734743 2.085297 4.506525 3.931958 3.367817 2.543505 6.922692 2.101034 2.550756 9.307391 5.465508 4.620363 3.746530 2.318116 6.757446 0.000000 3.188160 8.950576 2.570148 8.232153 1.016398 4.002494 6.799533 4.820456 4.900923 6.185782 6.245748 2.117040 9.149906 10.573144 2.113414 4.630540 4.771785 6.934981 7.020392 2.338407 8.702791 0.000000 9.113529 3.128946 8.324746 2.766910 10.601724 6.907873 4.145949 6.313698 6.344427 4.969854 5.006862 9.266787 2.176994 1.097654 11.689714 7.053297 7.113732 4.789518 4.863467 8.770418 2.625083 10.863870 0.000000 9.848309 2.546870 8.751691 3.375673 11.095778 7.360395 4.659884 6.494419 7.062224 5.104643 5.807679 9.839677 2.143554 1.103755 12.308778 7.040917 7.965109 4.590502 5.898689 9.031999 3.628126 11.273209 1.766960 0.000000 9.072188 3.128915 8.332255 2.766886 10.569954 6.907434 4.145474 6.309015 6.347074 4.964757 5.010327 9.245262 2.176889 1.097705 11.674612 7.046068 7.116946 4.780745 4.869919 8.765851 2.625296 10.899161 1.778413 1.766917 0.000000 3.712037 10.940794 4.471787 9.901644 2.113114 5.787360 8.504727 6.861555 6.280714 8.148512 7.663245 3.328572 10.978021 12.317166 1.102873 6.850642 5.764829 9.010070 8.206822 4.561528 10.196258 2.491830 12.587707 13.117828 12.487520 0.000000 3.265331 10.602235 4.199663 9.445395 2.162684 5.436583 8.074677 6.596963 5.791473 7.825847 7.157804 3.024757 10.569320 11.869588 1.101437 6.700533 5.201046 8.736296 7.638508 4.467435 9.685604 2.504671 11.993597 12.703715 12.131467 1.798700 0.000000 2.381043 10.215502 3.989050 8.868903 2.136698 5.046219 7.542691 6.330634 5.163989 7.464048 6.501328 2.586354 10.070444 11.306618 1.109455 6.602141 4.430935 8.444956 6.872622 4.473575 9.016771 3.013857 11.494104 12.194470 11.414481 1.787646 1.784485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6835666 0.2034039 0.1896328</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13241 0.85930 0.96757 0.83577 1.30252 1.05245 1.07134 0.44176 0.20677 0.39627 1.13242 0.85928 0.96962 0.83783 1.33191 1.07039 1.01878 0.43397 0.19831 0.37707 1.15911 0.83118 0.81735 0.75431 0.95402 0.96952 1.19731 0.15858 0.15972 0.50251 1.15916 0.83111 0.82262 0.75467 0.96496 0.97866 1.16928 0.12217 0.16615 0.49611 1.15921 0.83116 0.82498 0.72848 0.92769 0.96671 1.19546 0.12080 0.16591 0.49325 1.17437 0.81408 0.76471 0.30488 0.81493 0.94713 0.81764 -0.08924 -0.23682 0.19950 1.17436 0.81409 0.76368 0.29717 0.81643 0.94540 0.82278 -0.09757 -0.23699 0.20247 1.17430 0.81405 0.74534 0.55764 0.92502 0.92441 0.79596 0.12633 0.15021 0.26924 1.17431 0.81407 0.74987 0.54403 0.94960 0.92301 0.77049 0.04736 0.10683 0.23190 1.17432 0.81406 0.75017 0.54348 0.94971 0.92423 0.76637 0.06040 0.10813 0.23201 1.17431 0.81405 0.74569 0.55840 0.92631 0.92557 0.79158 0.12697 0.14904 0.26789 1.17446 0.81440 0.79315 0.13105 0.85552 0.86595 0.78622 0.07477 0.05724 0.15583 1.17450 0.81416 0.79427 0.21682 0.89124 0.87101 0.74288 0.06698 0.05032 0.15263 1.17415 0.81428 0.72521 0.71849 0.89398 0.93276 0.92964 0.18263 0.24086 0.20787 1.17426 0.81444 0.73170 0.69651 0.81454 0.91786 0.95031 0.11484 0.19361 0.21141 0.51951 0.25666 0.50214 0.19100 0.50234 0.18956 0.51940 0.25664 0.49886 0.21005 0.49888 0.19784 0.50231 0.21576 0.50816 0.25127 0.50395 0.23320 0.50811 0.25111 0.51301 0.25971 0.51397 0.26274 0.50142 0.22204</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3800 0.0036 -0.8265</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6086</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.4647 -80.9027 -92.5144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.1662 -3.9991 -0.6760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8292 -0.6088 -12.2204 28.1662 -3.9991 -0.6760</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.3679 1.5868 -3.5535 7.7526 -24.2974 -18.2845 -5.5558 -3.0588 -2.8805 -4.2762</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5435.9948 -506.8667 -108.8110 347.5249 -85.7931 17.3616 -0.5726 -19.5117 1.0740 -1158.0938 -1102.4337 -120.8535 -22.1578 -11.9439 -27.5677</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.46062"
                                 y3="-1.298366"
                                 z3="0.038526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.305803"
                                 y3="1.326117"
                                 z3="-0.045743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.330382"
                                 y3="0.777584"
                                 z3="-0.030733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.164415"
                                 y3="-0.725583"
                                 z3="0.020107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.671677"
                                 y3="0.701416"
                                 z3="-0.027435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.971119"
                                 y3="0.359495"
                                 z3="-0.016809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.799409"
                                 y3="-0.311378"
                                 z3="0.005402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.028694"
                                 y3="1.36828"
                                 z3="-0.047004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.569477"
                                 y3="-1.00268"
                                 z3="0.024817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.399098"
                                 y3="1.050362"
                                 z3="-0.036532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.800773"
                                 y3="-1.319794"
                                 z3="0.035319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.480849"
                                 y3="-0.030354"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.31785"
                                 y3="0.05958"
                                 z3="-0.003555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.615322"
                                 y3="-0.752046"
                                 z3="0.026705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.973146"
                                 y3="0.028393"
                                 z3="-0.006269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.266017"
                                 y3="2.425891"
                                 z3="-0.079483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.330625"
                                 y3="-1.784141"
                                 z3="0.048142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.159468"
                                 y3="1.832481"
                                 z3="-0.059879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.095828"
                                 y3="-2.377322"
                                 z3="0.06782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.465732"
                                 y3="1.790138"
                                 z3="-0.064182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.309331"
                                 y3="-1.737748"
                                 z3="0.053542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.653126"
                                 y3="1.720883"
                                 z3="-0.062118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.689162"
                                 y3="-1.427758"
                                 z3="-0.845759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.463671"
                                 y3="-0.053275"
                                 z3="0.004066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.685778"
                                 y3="-1.365623"
                                 z3="0.944209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.567333"
                                 y3="0.322109"
                                 z3="0.87938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.557863"
                                 y3="0.244641"
                                 z3="-0.920228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.780036"
                                 y3="-1.055299"
                                 z3="0.040991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12589999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 8.198314 0.000000 2.364700 6.658834 0.000000 6.649775 2.348739 5.696919 0.000000 2.338833 8.999208 2.342536 7.965106 0.000000 2.991518 5.364803 1.422177 4.275675 3.716336 0.000000 5.351930 2.994331 4.271103 1.426542 6.549946 2.850683 0.000000 4.392452 4.277318 2.431959 3.771142 4.747482 1.420629 2.441195 0.000000 2.906256 5.403391 2.504638 3.744163 4.442377 1.420763 2.467772 2.446307 0.000000 5.398057 2.919771 3.739447 2.504702 6.080802 2.468930 1.419980 1.406836 2.845001 0.000000 4.261448 4.392340 3.769282 2.437236 5.834118 2.441788 1.419533 2.797968 1.406506 2.445566 0.000000 1.268874 7.904034 1.406085 6.681574 1.397900 2.539862 5.287739 3.778221 3.069578 4.998291 4.471740 0.000000 7.896226 1.267297 6.686947 1.395512 9.012443 5.297483 2.545630 4.484579 5.001517 3.082507 3.778097 7.799218 0.000000 9.092378 2.457407 8.091804 2.451060 10.389314 6.679718 3.841333 5.975921 6.189876 4.585763 4.847917 9.124807 1.530715 0.000000 2.841669 10.360620 3.719088 9.168653 1.465343 5.012984 7.779987 6.149719 5.501246 7.442803 6.906904 2.492991 10.291044 11.614766 0.000000 4.908106 4.702360 2.642138 4.659353 4.731423 2.184283 3.430136 1.098385 3.443554 2.160216 3.896329 4.046485 5.159170 6.685860 6.190693 0.000000 2.184707 6.438311 2.751031 4.618086 4.164892 2.174543 3.459476 3.434321 1.091133 3.936110 2.181431 2.775231 5.941991 7.022241 4.984098 4.344427 0.000000 6.434072 2.205303 4.612202 2.749547 6.924226 3.460075 2.174864 2.180790 3.936046 1.091063 3.433941 5.940244 2.793737 4.316273 8.330488 2.497098 5.027164 0.000000 4.682544 4.902275 4.658547 2.647559 6.538487 3.430685 2.183357 3.896344 2.159799 3.442656 1.098399 5.143864 4.040422 4.803024 7.467486 4.994715 2.497985 4.343971 0.000000 3.246415 6.787440 1.022107 6.167212 2.460257 2.069505 4.755275 2.529905 3.376912 3.935091 4.511278 2.085264 7.001106 8.471977 3.925437 2.289795 3.751873 4.625395 5.483599 0.000000 6.784211 3.223365 6.175788 1.023033 8.345812 4.767141 2.077670 4.518861 3.947950 3.380926 2.543203 7.001786 2.061736 2.507972 9.449191 5.489690 4.640192 3.752544 2.304095 6.768396 0.000000 3.247778 8.967638 2.507177 8.191819 1.020226 3.925889 6.765342 4.695103 4.909331 6.089307 6.245016 2.108195 9.123693 10.562400 2.147113 4.443429 4.830772 6.813508 7.061348 2.188491 8.681948 0.000000 9.193325 3.183950 8.357086 2.759914 10.608960 6.945558 4.135330 6.363705 6.333180 5.020018 4.968330 9.314026 2.191342 1.105999 11.782808 7.134560 7.085442 4.868830 4.778600 8.801591 2.562895 10.839325 0.000000 10.002149 2.561561 8.833284 3.367098 11.160938 7.446269 4.671397 6.590323 7.096969 5.183586 5.802883 9.944549 2.148800 1.099313 12.437089 7.172304 7.984290 4.699609 5.849700 9.117952 3.576277 11.257672 1.792002 0.000000 9.191376 3.182734 8.354799 2.760596 10.606301 6.943621 4.134810 6.360765 6.332869 5.017416 4.969050 9.311731 2.191047 1.106008 11.780374 7.130736 7.085761 4.865278 4.781133 8.799022 2.565008 10.836611 1.791050 1.791994 0.000000 3.603421 10.958512 4.357467 9.825625 2.135345 5.667641 8.436084 6.742420 6.201581 8.051911 7.595872 3.229592 10.924088 12.259607 1.106210 6.712071 5.705291 8.906205 8.165145 4.457416 10.122920 2.550917 12.500392 13.065762 12.368968 0.000000 3.590682 10.952332 4.352796 9.815715 2.136217 5.660483 8.426741 6.738533 6.189482 8.046325 7.583539 3.222398 10.915845 12.250572 1.106336 6.712081 5.690142 8.902433 8.150455 4.457232 10.111361 2.558060 12.360910 13.057696 12.489028 1.801300 0.000000 2.332119 10.363534 3.907009 8.950550 2.078266 5.013049 7.615949 6.294667 5.210850 7.481964 6.586125 2.517690 10.159343 11.399402 1.101777 6.522086 4.508716 8.448975 7.001855 4.369461 9.114960 2.997957 11.509455 12.284697 11.505520 1.794431 1.794102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6315526 0.1983058 0.1848480</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= 168 168 169 169 169 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5808 LenP2D= 19253.</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= 176 RedAO= T EigKep= 4.39D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28.</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">-702.349323679357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.222235883144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.127087796213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.593097730243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370861847099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.645691312686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052593582443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.702089005364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056397692679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707293768519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005204763155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707741651549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447883029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707781619596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039968048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707786800874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005181277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849168527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062367654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707848955311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849431024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849493286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849509112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849510000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849510049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849510050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.707849510049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-702.707849510</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.998635860838e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.485859062392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.160661206060e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 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">5.42917599e-01 1.41087540e-03 -3.25179119e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424818 -0.062967212 0.004394978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001757578 0.072992515 0.000280278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784765 -0.009346910 0.004175025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910180 0.007395544 0.000012159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814950 -0.015819829 -0.007427502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017935056 0.011589725 -0.002860112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016691836 -0.010687789 0.000061724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004228147 -0.002958187 -0.000189337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010193738 -0.014374455 -0.000770044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010221263 0.014785704 0.000615091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004910899 0.002771113 0.000429523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002556379 0.069710394 -0.002006146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010478706 -0.068860320 -0.000389459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018422477 -0.001183213 0.000206909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578002 0.000275474 0.010303142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370375 0.005333694 -0.000123349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947071 0.005161957 0.000074534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002959141 -0.005119415 -0.000059637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308988 -0.005352034 -0.000047197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002054888 0.000275377 -0.000296290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002580493 -0.000460872 0.000000741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003565857 0.006920108 0.000546058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001816592 -0.004037206 -0.003981383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002971720 0.000986271 -0.000029455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884159 -0.004050865 0.003893286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001878910 0.000258858 -0.000607929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755733 0.000220135 -0.004327793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003340162 0.006541437 -0.001877817</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072992515</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016138908</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720847428347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864824685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017396339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864854672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864857730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864895901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864897107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864897113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720864897115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-702.720864897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.993580936256e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.467560153807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151731402696e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.993580936256D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1869.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T08:04:48.000+01:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.266168 -0.229584 -0.503621 -0.464904 -0.413636 0.488802 0.498179 -0.482520 -0.311474 -0.322883 -0.479822 0.291414 0.225186 -0.819879 -0.619466 0.223826 0.306860 0.308100 0.223960 0.291094 0.303282 0.281933 0.240575 0.262848 0.240784 0.227283 0.223291 0.276540</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13250 0.85924 0.96981 0.85725 1.29676 1.01055 1.08179 0.45664 0.22454 0.41583 1.13252 0.85921 0.97275 0.86270 1.32747 1.03203 1.01885 0.44913 0.21958 0.39134 1.15908 0.83121 0.81748 0.74244 0.96050 0.97173 1.20068 0.15090 0.15543 0.49846 1.15915 0.83112 0.82423 0.74510 0.97006 0.98362 1.16534 0.10658 0.16659 0.48643 1.15910 0.83130 0.81654 0.70338 0.94218 0.96051 1.21830 0.11880 0.15768 0.51634 1.17438 0.81412 0.76445 0.30563 0.81328 0.94579 0.81403 -0.09581 -0.23120 0.19914 1.17436 0.81413 0.76286 0.30362 0.81233 0.94331 0.82287 -0.10632 -0.23348 0.20407 1.17433 0.81408 0.74467 0.56806 0.91770 0.91568 0.79562 0.12034 0.13655 0.27371 1.17434 0.81408 0.75050 0.55133 0.93958 0.92001 0.76877 0.05835 0.11728 0.23352 1.17435 0.81408 0.75113 0.54925 0.93975 0.92145 0.76381 0.07205 0.11677 0.23281 1.17434 0.81407 0.74529 0.57016 0.91963 0.91821 0.78875 0.12083 0.13583 0.27039 1.17449 0.81445 0.79206 0.11873 0.84703 0.86045 0.78433 0.09967 0.04947 0.15565 1.17457 0.81420 0.79262 0.24729 0.87750 0.85927 0.73337 0.08536 0.04355 0.16594 1.17419 0.81430 0.72477 0.72542 0.88883 0.92506 0.92386 0.18593 0.23512 0.20298 1.17424 0.81445 0.73143 0.69626 0.80284 0.94014 0.94621 0.09564 0.20247 0.20007 0.51563 0.27059 0.50478 0.18671 0.50530 0.18686 0.51545 0.26864 0.50010 0.21320 0.49828 0.19398 0.49891 0.21128 0.50539 0.25915 0.50509 0.22738 0.50537 0.25904 0.51178 0.26459 0.51175 0.26426 0.50234 0.21617</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.304900 -0.265571 -0.487919 -0.438226 -0.424134 0.496172 0.502253 -0.460740 -0.327758 -0.335443 -0.457501 0.303682 0.206315 -0.800466 -0.603756 0.213783 0.308504 0.307842 0.215910 0.286697 0.307743 0.289810 0.235468 0.267534 0.235591 0.223636 0.223985 0.281490</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.29984298e-01 1.38857590e-01 -4.25366154e-03</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">1.8554 0.3529 -0.0108</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8887</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">32.6815 -1.1148 -0.3464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2719 -0.7792 -11.4928 32.6815 -1.1148 -0.3464</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.6140 5.0478 1.2315 9.6012 -18.7172 0.9661 -4.2370 -1.5015 0.0478 -0.5797</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5629.7628 -522.7511 -107.8270 449.8396 -14.0115 45.7385 4.9896 2.9860 8.2619 -1203.9038 -1129.4692 -122.2430 2.3844 -2.0968 -17.2861</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.501E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.503E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.1238943,-0.5792894,-8.5446049,24.2978951,-0.8288219,-0.2575248</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7299843 0.1388576 -0.0042537</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.46062001"
                        y3="-1.29836636"
                        z3="0.03852568">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000612 0.000031855 0.000002694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019186 -0.000041994 0.000015569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002391 0.000025604 0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008163 -0.000024349 -0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009388 0.000001214 -0.000013076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000276 -0.000016056 -0.000002886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000800 0.000013448 -0.000002194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007291 0.000009848 0.000005755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017175 0.000002803 -0.000004919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000028420 -0.000013395 0.000003786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008607 -0.000007335 -0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020915 -0.000057784 -0.000008092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027785 0.000073046 -0.000013840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011635 -0.000004208 -0.000003037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004149 -0.000002363 0.000002886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001395 0.000001570 0.000011055</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005204 0.000001832 -0.000005375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000637 0.000002225 0.000008549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001839 -0.000002192 -0.000009593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005158 0.000002711 0.000020618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002744 -0.000000973 -0.000006034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002561 0.000009379 0.000002099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002113 -0.000002735 -0.000007402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002788 -0.000008964 -0.000000554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003440 -0.000006555 0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004553 -0.000005208 0.000008125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002655 0.000012297 0.000002603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000877 0.000006280 -0.000004066</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.3058035"
                        y3="1.32611685"
                        z3="-0.04574283"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.33038205"
                        y3="0.77758432"
                        z3="-0.03073274"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16441458"
                        y3="-0.72558266"
                        z3="0.02010696"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.67167723"
                        y3="0.70141579"
                        z3="-0.02743458"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97111935"
                        y3="0.35949482"
                        z3="-0.01680926"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79940938"
                        y3="-0.31137776"
                        z3="0.0054021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.028694"
                        y3="1.36828042"
                        z3="-0.04700367"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.56947747"
                        y3="-1.00267988"
                        z3="0.02481663"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39909781"
                        y3="1.05036189"
                        z3="-0.03653166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.80077305"
                        y3="-1.31979385"
                        z3="0.03531947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.48084922"
                        y3="-0.03035352"
                        z3="-0.00359973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3178501"
                        y3="0.05957986"
                        z3="-0.00355521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.61532247"
                        y3="-0.75204641"
                        z3="0.02670524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.97314622"
                        y3="0.0283927"
                        z3="-0.00626883"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.26601714"
                        y3="2.42589109"
                        z3="-0.07948333"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.33062543"
                        y3="-1.78414055"
                        z3="0.04814248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.15946807"
                        y3="1.83248121"
                        z3="-0.05987901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.09582785"
                        y3="-2.37732221"
                        z3="0.06781979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.46573152"
                        y3="1.79013814"
                        z3="-0.06418196"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30933112"
                        y3="-1.73774781"
                        z3="0.05354211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65312586"
                        y3="1.72088282"
                        z3="-0.06211812"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.68916216"
                        y3="-1.4277584"
                        z3="-0.84575906"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.46367079"
                        y3="-0.05327548"
                        z3="0.00406598"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.68577811"
                        y3="-1.36562289"
                        z3="0.94420913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.56733286"
                        y3="0.32210857"
                        z3="0.87938026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.55786341"
                        y3="0.24464056"
                        z3="-0.92022821"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.7800362"
                        y3="-1.05529927"
                        z3="0.04099137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12589999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250657</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.46062"
                        y3="-1.29837"
                        z3="0.03853"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.3058"
                        y3="1.32612"
                        z3="-0.04574"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.33038"
                        y3="0.77758"
                        z3="-0.03073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16441"
                        y3="-0.72558"
                        z3="0.02011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.67168"
                        y3="0.70142"
                        z3="-0.02744"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97112"
                        y3="0.3595"
                        z3="-0.01681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79941"
                        y3="-0.31138"
                        z3="0.0054"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02869"
                        y3="1.36828"
                        z3="-0.0470"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.56948"
                        y3="-1.00268"
                        z3="0.02482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3991"
                        y3="1.05036"
                        z3="-0.03653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.80077"
                        y3="-1.31979"
                        z3="0.03532"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.48085"
                        y3="-0.03035"
                        z3="-0.0036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.31785"
                        y3="0.05958"
                        z3="-0.00356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.61532"
                        y3="-0.75205"
                        z3="0.02671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.97315"
                        y3="0.02839"
                        z3="-0.00627"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.26602"
                        y3="2.42589"
                        z3="-0.07948"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.33063"
                        y3="-1.78414"
                        z3="0.04814"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.15947"
                        y3="1.83248"
                        z3="-0.05988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.09583"
                        y3="-2.37732"
                        z3="0.06782"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.46573"
                        y3="1.79014"
                        z3="-0.06418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30933"
                        y3="-1.73775"
                        z3="0.05354"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65313"
                        y3="1.72088"
                        z3="-0.06212"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.68916"
                        y3="-1.42776"
                        z3="-0.84576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.46367"
                        y3="-0.05328"
                        z3="0.00407"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.68578"
                        y3="-1.36562"
                        z3="0.94421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.56733"
                        y3="0.32211"
                        z3="0.87938"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.55786"
                        y3="0.24464"
                        z3="-0.92023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.78004"
                        y3="-1.0553"
                        z3="0.04099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C10H13N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12589999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29182.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=000250657-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000250657</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000073 0.000021 0.025661 0.005136</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">-6.318278e-07</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">913.7498293671</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.46062"
                                 y3="-1.298366"
                                 z3="0.038526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.305803"
                                 y3="1.326117"
                                 z3="-0.045743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.330382"
                                 y3="0.777584"
                                 z3="-0.030733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.164415"
                                 y3="-0.725583"
                                 z3="0.020107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.671677"
                                 y3="0.701416"
                                 z3="-0.027435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.971119"
                                 y3="0.359495"
                                 z3="-0.016809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.799409"
                                 y3="-0.311378"
                                 z3="0.005402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.028694"
                                 y3="1.36828"
                                 z3="-0.047004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.569477"
                                 y3="-1.00268"
                                 z3="0.024817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.399098"
                                 y3="1.050362"
                                 z3="-0.036532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.800773"
                                 y3="-1.319794"
                                 z3="0.035319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.480849"
                                 y3="-0.030354"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.31785"
                                 y3="0.05958"
                                 z3="-0.003555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.615322"
                                 y3="-0.752046"
                                 z3="0.026705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.973146"
                                 y3="0.028393"
                                 z3="-0.006269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.266017"
                                 y3="2.425891"
                                 z3="-0.079483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.330625"
                                 y3="-1.784141"
                                 z3="0.048142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.159468"
                                 y3="1.832481"
                                 z3="-0.059879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.095828"
                                 y3="-2.377322"
                                 z3="0.06782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.465732"
                                 y3="1.790138"
                                 z3="-0.064182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.309331"
                                 y3="-1.737748"
                                 z3="0.053542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.653126"
                                 y3="1.720883"
                                 z3="-0.062118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.689162"
                                 y3="-1.427758"
                                 z3="-0.845759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.463671"
                                 y3="-0.053275"
                                 z3="0.004066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.685778"
                                 y3="-1.365623"
                                 z3="0.944209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.567333"
                                 y3="0.322109"
                                 z3="0.87938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.557863"
                                 y3="0.244641"
                                 z3="-0.920228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.780036"
                                 y3="-1.055299"
                                 z3="0.040991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12589999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 8.198313 0.000000 2.364699 6.658834 0.000000 6.649775 2.348739 5.696919 0.000000 2.338833 8.999207 2.342536 7.965107 0.000000 2.991518 5.364802 1.422177 4.275675 3.716336 0.000000 5.351929 2.994331 4.271103 1.426542 6.549945 2.850682 0.000000 4.392451 4.277317 2.431959 3.771142 4.747481 1.420628 2.441194 0.000000 2.906256 5.403391 2.504638 3.744163 4.442378 1.420764 2.467772 2.446307 0.000000 5.398057 2.919770 3.739447 2.504702 6.080802 2.468930 1.419980 1.406836 2.845001 0.000000 4.261448 4.392340 3.769282 2.437236 5.834118 2.441788 1.419532 2.797968 1.406505 2.445566 0.000000 1.268873 7.904033 1.406085 6.681575 1.397901 2.539862 5.287739 3.778221 3.069579 4.998291 4.471740 0.000000 7.896226 1.267297 6.686947 1.395512 9.012442 5.297482 2.545631 4.484578 5.001516 3.082507 3.778097 7.799218 0.000000 9.092377 2.457407 8.091803 2.451059 10.389313 6.679717 3.841332 5.975921 6.189876 4.585763 4.847916 9.124806 1.530714 0.000000 2.841669 10.360620 3.719088 9.168653 1.465343 5.012985 7.779987 6.149719 5.501247 7.442803 6.906904 2.492991 10.291044 11.614765 0.000000 4.908106 4.702359 2.642138 4.659353 4.731423 2.184282 3.430136 1.098385 3.443554 2.160216 3.896329 4.046485 5.159169 6.685859 6.190693 0.000000 2.184708 6.438310 2.751031 4.618086 4.164893 2.174543 3.459475 3.434321 1.091133 3.936110 2.181431 2.775231 5.941990 7.022240 4.984099 4.344427 0.000000 6.434071 2.205302 4.612202 2.749547 6.924226 3.460075 2.174864 2.180790 3.936045 1.091063 3.433941 5.940244 2.793736 4.316272 8.330487 2.497098 5.027163 0.000000 4.682544 4.902275 4.658547 2.647559 6.538487 3.430685 2.183357 3.896344 2.159799 3.442656 1.098398 5.143864 4.040422 4.803024 7.467486 4.994715 2.497984 4.343970 0.000000 3.246415 6.787440 1.022108 6.167213 2.460256 2.069505 4.755275 2.529905 3.376912 3.935091 4.511278 2.085263 7.001106 8.471977 3.925437 2.289795 3.751874 4.625396 5.483599 0.000000 6.784211 3.223365 6.175788 1.023033 8.345811 4.767141 2.077670 4.518860 3.947949 3.380926 2.543203 7.001786 2.061737 2.507972 9.449191 5.489690 4.640191 3.752544 2.304095 6.768397 0.000000 3.247778 8.967637 2.507177 8.191819 1.020225 3.925889 6.765342 4.695103 4.909332 6.089308 6.245016 2.108196 9.123693 10.562400 2.147113 4.443429 4.830773 6.813508 7.061348 2.188491 8.681948 0.000000 9.193324 3.183950 8.357086 2.759913 10.608959 6.945558 4.135330 6.363705 6.333179 5.020018 4.968330 9.314026 2.191342 1.105998 11.782807 7.134560 7.085441 4.868830 4.778600 8.801592 2.562895 10.839324 0.000000 10.002149 2.561562 8.833284 3.367097 11.160938 7.446269 4.671398 6.590323 7.096969 5.183586 5.802884 9.944549 2.148800 1.099313 12.437089 7.172304 7.984290 4.699609 5.849701 9.117953 3.576277 11.257673 1.792002 0.000000 9.191375 3.182735 8.354799 2.760595 10.606301 6.943620 4.134810 6.360765 6.332869 5.017416 4.969050 9.311731 2.191047 1.106008 11.780373 7.130735 7.085761 4.865277 4.781133 8.799022 2.565008 10.836612 1.791049 1.791994 0.000000 3.603421 10.958511 4.357467 9.825626 2.135345 5.667642 8.436084 6.742420 6.201582 8.051911 7.595872 3.229592 10.924088 12.259606 1.106210 6.712071 5.705292 8.906205 8.165145 4.457415 10.122920 2.550917 12.500392 13.065763 12.368968 0.000000 3.590682 10.952331 4.352795 9.815715 2.136216 5.660483 8.426740 6.738532 6.189482 8.046324 7.583538 3.222397 10.915845 12.250571 1.106335 6.712081 5.690142 8.902432 8.150455 4.457231 10.111361 2.558059 12.360910 13.057696 12.489028 1.801300 0.000000 2.332119 10.363533 3.907009 8.950550 2.078266 5.013050 7.615948 6.294666 5.210850 7.481964 6.586125 2.517690 10.159343 11.399401 1.101777 6.522086 4.508716 8.448975 7.001855 4.369460 9.114959 2.997957 11.509455 12.284697 11.505520 1.794432 1.794102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.387278"
                                 y3="-1.364648"
                                 z3="0.002476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.332436"
                                 y3="1.395485"
                                 z3="-0.00153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.293234"
                                 y3="0.731744"
                                 z3="-0.001052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.226821"
                                 y3="-0.676758"
                                 z3="-0.000631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.632855"
                                 y3="0.614917"
                                 z3="0.000862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.926921"
                                 y3="0.33706"
                                 z3="-0.001076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.854832"
                                 y3="-0.28603"
                                 z3="-0.00151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.05524"
                                 y3="1.363483"
                                 z3="0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.501705"
                                 y3="-1.018579"
                                 z3="-0.00309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.430954"
                                 y3="1.069207"
                                 z3="0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.873841"
                                 y3="-1.312054"
                                 z3="-0.003319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.429508"
                                 y3="-0.096479"
                                 z3="0.000817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.36646"
                                 y3="0.128646"
                                 z3="0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.677824"
                                 y3="-0.660908"
                                 z3="0.004023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.92245"
                                 y3="-0.080909"
                                 z3="0.001137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.257777"
                                 y3="2.416322"
                                 z3="0.001863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.249181"
                                 y3="-1.813469"
                                 z3="-0.004357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.17764"
                                 y3="1.864742"
                                 z3="0.001449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.187201"
                                 y3="-2.364805"
                                 z3="-0.004691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.446135"
                                 y3="1.74235"
                                 z3="-0.002134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.389279"
                                 y3="-1.686809"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.631998"
                                 y3="1.63514"
                                 z3="-0.001301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.762484"
                                 y3="-1.307083"
                                 z3="-0.889578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.51392"
                                 y3="0.052837"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.759814"
                                 y3="-1.302106"
                                 z3="0.901462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.520749"
                                 y3="0.174077"
                                 z3="0.895968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.511738"
                                 y3="0.15419"
                                 z3="-0.905199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.710552"
                                 y3="-1.162044"
                                 z3="0.013728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12589999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3O2/c1-7(14)12-8-3-5-9(6-4-8)13-10(15)11-2/h3-6,11-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,9,13,7,6,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s1s3s5;s2s4;s13;s5;s8;s9;s10;s11;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6315528 0.1983058 0.1848480</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5808 LenP2D= 19253.</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= 176 RedAO= T EigKep= 4.39D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28.</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">-702.356566034800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.124585348736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.231980686064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.599012942269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.474427593533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.678626983706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079614041438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.712742445095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034115461389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720246011441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007503566346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720747997844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000501986403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720780835447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032837603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720787597287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006761839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860323235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072725949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720859267238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001055997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860644529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001377291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860633092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860655456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860657913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860657997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.720860657999</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">-702.720860657999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-702.720860658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.993581168800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.467560248822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151731441917e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   402653184 MDV=   281225571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225571 LenY=   281194154</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=  15576 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652724 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=124094601.</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= 15576 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 5.30D+02 1.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.24D+02 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 5.74D-01 8.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 4.91D-04 2.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 6.13D-08 3.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 4.57D-12 2.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.22D-15 5.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 87 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 152.65 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">259.597 4.013 132.549 -0.043 0.023 65.794</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.834 -6.408 302.414 -0.037 0.044 97.668</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">PT1089.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T08:09:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.73545 -18.72933 -14.04139 -14.04019 -14.02889 -10.03034 -10.00624 -9.95157 -9.94846 -9.92782 -9.90773 -9.90715 -9.90486 -9.89934 -9.89792 -0.95968 -0.94821 -0.86625 -0.86048 -0.83915 -0.76619 -0.69711 -0.67757 -0.66494 -0.63424 -0.58463 -0.56548 -0.54843 -0.52756 -0.50079 -0.48538 -0.48360 -0.42771 -0.41963 -0.40859 -0.40631 -0.39474 -0.38857 -0.37418 -0.37073 -0.36900 -0.36061 -0.35011 -0.34779 -0.34157 -0.33822 -0.31879 -0.30525 -0.28402 -0.23738 -0.22553 -0.21511 -0.21407 -0.20167 -0.17445</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.04660 -0.03607 -0.00809 0.02429 0.02561 0.04741 0.07704 0.09110 0.09769 0.10428 0.11273 0.12250 0.13301 0.13788 0.14424 0.15360 0.17028 0.17455 0.17644 0.17898 0.18539 0.18692 0.19610 0.22091 0.23104 0.23676 0.25037 0.25109 0.25840 0.27035 0.27202 0.28315 0.29802 0.29826 0.30519 0.31231 0.32441 0.33004 0.33066 0.33408 0.34257 0.35558 0.36316 0.36764 0.39524 0.39666 0.40014 0.40944 0.40979 0.41831 0.44052 0.44331 0.46449 0.48772 0.49427 0.50255 0.50563 0.51971 0.52924 0.52977 0.57872 0.58546 0.61026 0.62292 0.62897 0.63379 0.65500 0.66074 0.68205 0.72321 0.76466 0.78591 0.79875 0.80221 0.81601 0.82804 0.84319 0.86727 0.88524 0.89130 0.91949 0.93293 0.94375 0.96357 0.97852 1.01991 1.02520 1.04882 1.05240 1.06040 1.06450 1.08544 1.10711 1.12436 1.14230 1.20461 1.22569 1.28380 1.29371 1.33593 1.37409 1.41643 1.44305 1.50024 1.67288 1.70568 22.28871 22.39310 22.41377 22.54584 22.56266 22.58207 22.61015 22.63139 22.72040 22.77945 31.45692 31.48962 31.51749 41.54501 41.55334</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.304907 -0.265571 -0.487915 -0.438210 -0.424145 0.496164 0.502235 -0.460753 -0.327760 -0.335445 -0.457516 0.303707 0.206324 -0.800470 -0.603743 0.213790 0.308509 0.307849 0.215917 0.286694 0.307737 0.289812 0.235470 0.267536 0.235590 0.223635 0.223982 0.281485</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.304907 -0.265571 -0.201222 -0.130473 -0.134333 0.496164 0.502235 -0.246963 -0.019251 -0.027595 -0.241599 0.303707 0.206324 -0.061875 0.125359</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.32288042e-01 1.26222740e-01 4.89252961e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.59597293e+02 4.01301785e+00 1.32548925e+02 -4.29045775e-02 2.28877688e-02 6.57936018e+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">-71.1200 -0.0007 -0.0004 0.0005 4.1103 7.3139 21.2246 34.0054 47.8821</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">-71.0711 33.9952 47.8725 75.3988 85.9156 91.4501 112.1506 141.9063 160.6428 189.7001 242.0126 280.4189 344.5215 350.1997 377.9398 392.4992 404.0383 412.8009 529.1268 530.9053 581.1724 588.4430 629.6394 638.1592 645.4125 702.8291 716.8335 726.2701 799.5529 834.2721 846.7272 849.9859 929.1232 938.2899 970.5356 981.3571 985.2354 1006.2055 1029.2011 1109.0976 1126.6617 1127.7125 1133.6424 1191.6706 1218.8871 1221.0736 1252.8246 1277.5180 1322.1367 1357.8792 1374.5335 1417.5852 1423.4260 1448.5294 1457.8318 1469.1882 1485.4363 1487.9424 1509.6838 1518.9036 1525.7459 1600.6473 1627.8008 1633.0768 1647.0338 2973.9135 2986.3331 3050.5625 3071.2667 3107.9243 3109.4534 3112.2905 3135.0030 3191.7904 3194.2469 3521.9156 3525.5453 3559.7653</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.0701 4.5065 3.8555 4.0143 3.7717 4.4738 1.1933 3.0375 5.4684 3.5987 5.1030 4.4232 5.5653 1.8726 4.9362 4.4066 2.1479 3.0499 2.3903 4.4461 2.9984 1.2213 6.9397 1.1791 5.2997 10.8717 4.7246 3.7246 4.6790 1.2946 5.5157 1.6539 6.2531 4.3455 1.3103 1.3183 1.7264 2.5418 1.6507 3.9079 1.4391 1.2755 1.5230 1.1281 1.9626 3.1367 1.8049 1.8807 1.8203 4.1120 1.2456 3.6958 1.2185 1.1669 1.3109 1.0470 1.8257 1.0488 2.2994 1.6607 2.1096 5.4993 5.0500 5.9952 4.3461 1.0354 1.0383 1.1028 1.0984 1.0973 1.0904 1.0909 1.0978 1.0940 1.0947 1.0764 1.0761 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0032 0.0031 0.0052 0.0134 0.0164 0.0220 0.0088 0.0360 0.0831 0.0763 0.1761 0.2049 0.3892 0.1353 0.4154 0.4000 0.2066 0.3062 0.3943 0.7383 0.5967 0.2492 1.6210 0.2829 1.3007 3.1641 1.4304 1.1575 1.7624 0.5309 2.3299 0.7040 3.1805 2.2541 0.7272 0.7480 0.9874 1.5162 1.0302 2.8323 1.0763 0.9557 1.1532 0.9439 1.7180 2.7556 1.6691 1.8085 1.8747 4.4671 1.3866 4.3759 1.4546 1.4426 1.6415 1.3315 2.3735 1.3681 3.0877 2.2573 2.8935 8.3014 7.8839 9.4204 6.9463 5.3952 5.4555 6.0468 6.1045 6.2446 6.2117 6.2257 6.3570 6.5666 6.5809 7.8665 7.8802 8.0427</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0017 0.1349 24.8494 3.4649 0.1357 8.3788 0.9444 3.4225 1.9279 0.6653 1.4120 0.5623 33.7878 9.9682 3.9498 1.3611 16.6106 0.4389 76.8728 7.0470 0.0309 159.0033 0.3274 66.1817 0.6370 12.3183 5.4807 0.0680 0.0916 2.3691 0.1952 121.7855 11.5059 4.5263 0.0117 5.0157 28.0876 4.0543 7.8888 16.8167 31.9495 0.0847 30.0497 0.1335 362.1619 104.7891 50.2716 2.8238 1.7964 422.6848 63.4744 50.0345 22.9006 70.5885 196.5031 19.3718 8.2116 15.6214 148.7298 11.3949 1095.2110 0.8550 185.6352 2.8736 132.2052 117.7856 11.1686 44.3617 16.8975 1.4858 45.0395 0.7881 8.0782 11.4738 0.9354 12.0347 4.6562 24.4100</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.00 -0.20 0.46 -0.34 0.00 0.00 0.50 0.20 -0.46 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.28 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 -0.15 0.10 -0.08 -0.16 0.00 0.00 -0.36 -0.11 0.08 -0.16 0.12 0.02 -0.36 -0.12 -0.02 -0.36 0.00 0.00 -0.23 0.00 0.00 0.31 0.00 0.00 0.20 0.00 0.00 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</module>
