<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234753</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.21533"
                        y3="0.92843"
                        z3="2.08856"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.61781"
                        y3="-2.63228"
                        z3="-0.51247"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.50617"
                        y3="-0.6469"
                        z3="-1.08884"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.03283"
                        y3="-1.00439"
                        z3="1.09585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01481"
                        y3="0.57487"
                        z3="-0.38463"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50908"
                        y3="0.73806"
                        z3="-0.52656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74679"
                        y3="1.84319"
                        z3="-0.86847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.39587"
                        y3="0.26695"
                        z3="1.10122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31272"
                        y3="-0.47252"
                        z3="-0.03228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.11887"
                        y3="-1.56992"
                        z3="-0.22782"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25611"
                        y3="1.79476"
                        z3="-0.66624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.81217"
                        y3="-0.25061"
                        z3="-0.20913"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7610"
                        y3="0.94199"
                        z3="-1.58625"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.82473"
                        y3="1.64184"
                        z3="0.03765"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.33099"
                        y3="2.72117"
                        z3="-0.32802"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.51777"
                        y3="2.01088"
                        z3="-1.94024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4419"
                        y3="-0.75912"
                        z3="-2.0879"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.09039"
                        y3="-0.66694"
                        z3="1.03672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.00314"
                        y3="-1.38641"
                        z3="-0.57805"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.39628"
                        y3="-1.47751"
                        z3="1.91745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.52784"
                        y3="1.74825"
                        z3="0.39652"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.71319"
                        y3="0.92876"
                        z3="-1.16101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.73521"
                        y3="2.69221"
                        z3="-1.07791"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.16394"
                        y3="0.62172"
                        z3="0.35451"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.08201"
                        y3="-0.09544"
                        z3="-1.25979"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3819"
                        y3="-1.11735"
                        z3="0.14819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C8H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</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/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/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-20952.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=000234753.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 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">000234753</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 12 12 12 12 12 12 12 12 1 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="26">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 0 0 0 0 0 0 0 0 1 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 10 5 10 17 8 10 20 6 7 8 9 13 14 11 15 16 12 18 19 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2021 1.2077 1.4933 1.4031 1.0074 1.422 1.442 1.0154 1.5392 1.5422 1.5645 1.5348 1.1081 1.1112 1.5236 1.1117 1.1087 1.5261 1.109 1.1086 1.0979 1.0971 1.0975 1.0965 1.0958 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 10 8 8 10 3 3 3 6 6 7 5 5 5 9 9 13 5 5 5 11 11 15 1 1 4 6 6 6 12 12 18 2 2 3 7 7 7 21 21 22 9 9 9 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 17 17 10 20 20 6 7 8 7 8 8 9 13 14 13 14 14 11 15 16 15 16 16 4 5 5 12 18 19 18 19 19 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">113.1109 122.5351 124.2735 112.3852 125.0209 122.5936 111.6556 111.6369 101.9282 110.7195 110.4619 110.1332 113.897 109.4369 108.7021 109.5168 109.224 105.7408 113.7282 108.6301 109.2451 109.3358 109.7401 105.8571 124.2193 129.4322 106.3484 111.2515 110.104 110.2101 109.5216 109.7071 105.9052 127.9106 125.8731 106.2152 112.0249 112.2065 110.8967 107.4561 106.8392 107.1242 111.7968 111.9413 110.9554 107.5298 107.1282 107.2341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 10 17 17 17 5 5 17 17 10 10 20 20 8 8 20 20 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 5 5 5 10 10 10 10 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 13 14 9 13 14 9 13 14 11 15 16 11 15 16 11 15 16 1 4 1 4 1 4 12 18 19 12 18 19 12 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-118.9538 116.504 -1.0292 64.181 -60.3612 -177.8944 -179.2095 1.1536 -2.4078 177.9554 -179.8032 0.1595 -0.0124 179.9502 179.5584 -0.7951 -0.2382 179.4082 56.3671 -66.5786 178.3862 -178.5792 58.4751 -56.5602 -56.3081 -179.2539 65.7109 -59.0424 178.9615 63.9302 175.8934 53.8973 -61.134 53.4305 -68.5657 176.403 -179.5479 0.4921 -60.7715 119.2685 61.8431 -118.1169 -179.6215 58.767 -57.7023 -56.7194 -178.331 65.1997 58.6478 -62.9637 -179.433 -64.0061 56.9682 176.7227 57.5985 178.5728 -61.6726 173.2928 -65.7329 54.0216 -60.3155 60.4031 -179.8407 61.6347 -177.6466 -57.8905 177.4737 -61.8076 57.9486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4830 LenP2D= 16908.</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= 148 RedAO= T EigKep= 2.31D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 6 out of a maximum of 153</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00240 0.00302 0.00405 0.00423 0.00469 0.00506 0.00768 0.01038 0.01268 0.01381 0.03258 0.03484 0.03611 0.03692 0.04551 0.04741 0.04803 0.04878 0.05492 0.05526 0.05538 0.05650 0.06312 0.07931 0.08168 0.08640 0.08705 0.11952 0.12117 0.12363 0.12484 0.14579 0.15667 0.16000 0.16000 0.16001 0.16004 0.16015 0.16097 0.18355 0.21904 0.22011 0.22169 0.22884 0.24945 0.25813 0.26695 0.28345 0.28711 0.29349 0.29873 0.30743 0.31479 0.32362 0.32461 0.32578 0.32713 0.32775 0.32777 0.33641 0.33932 0.33979 0.34051 0.34055 0.34122 0.36777 0.38875 0.42595 0.45039 0.46246 0.80553 1.00840</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19067933D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198935 0.00000259 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000129 0.00000129</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">2.37115 2.37059 2.79848 2.61926 1.92388 2.63822 2.71126 1.92772 2.94485 2.94827 2.93965 2.91846 2.09732 2.09216 2.91308 2.09052 2.09529 2.91755 2.09319 2.09246 2.08764 2.08740 2.08699 2.08984 2.09091 2.08771 1.99538 2.17097 2.11672 1.97540 2.17958 2.12820 1.96637 1.96284 1.76255 1.92221 1.92399 1.92018 2.01290 1.88532 1.86946 1.91412 1.91028 1.86589 2.00465 1.86807 1.88067 1.91600 1.92198 1.86683 2.21840 2.20564 1.85913 1.95125 1.91073 1.91578 1.90665 1.91401 1.86332 2.25433 2.19657 1.83228 1.94291 1.94759 1.92419 1.88783 1.87618 1.88256 1.93884 1.94035 1.94077 1.87979 1.88093 1.88045 -2.05914 2.03905 -0.00705 1.09864 -1.08636 -3.13247 -3.13627 0.00607 -0.01030 3.13204 -3.14044 -0.00207 0.00208 3.14046 3.14007 -0.00224 -0.00243 3.13845 0.94643 -1.20151 3.07726 -3.12981 1.00544 -0.99897 -1.00776 3.12749 1.12307 -0.94410 -3.07584 1.20479 3.13015 0.99841 -1.00414 1.00584 -1.12590 -3.12845 -3.13962 0.00516 -1.05681 2.08797 1.06644 -2.07197 -3.09205 1.07590 -0.96403 -0.95947 -3.07471 1.16855 1.08235 -1.03289 -3.07281 -1.11250 0.99853 3.09013 0.99310 3.10413 -1.08746 3.04405 -1.12810 0.96349 -1.04322 1.04989 -3.13805 1.07438 -3.11570 -1.02045 3.11092 -1.07915 1.01610</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00046 -0.00059 -0.00006 0.00014 0.00013 0.00013 0.00013 0.00012 -0.00014 -0.00012 0.00004 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00011 0.00008 0.00007 0.00010 0.00009 0.00007 0.00006 -0.00008 0.00002 0.00001 0.00006 -0.00008 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00008 0.00000 -0.00008 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00014 0.00005 -0.00024 0.00014 0.00016 0.00030 -0.00023 0.00015 -0.00020 -0.00007 0.00011 0.00003 0.00011 0.00001 0.00003 -0.00003 0.00011 -0.00003 0.00003 0.00002 0.00013 0.00016 0.00011 0.00016 0.00018 0.00012 0.00013 -0.00044 0.00028 0.00010 -0.00034 0.00025 -0.00011 -0.00021 0.00001 0.00007 0.00003 0.00020 0.00003 -0.00015 0.00016 -0.00005 0.00006 -0.00006 0.00009 0.00020 -0.00026 0.00012 -0.00003 -0.00015 -0.00015 0.00028 -0.00015 -0.00003 0.00004 -0.00016 0.00007 0.00011 -0.00003 -0.00005 0.00014 -0.00010 0.00006 -0.00006 -0.00015 0.00004 0.00009 0.00003 0.00002 0.00001 -0.00008 0.00000 0.00004 0.00001 -0.00033 -0.00018 -0.00033 0.00108 0.00123 0.00108 0.00027 0.00036 -0.00110 -0.00102 -0.00015 0.00004 -0.00019 0.00000 -0.00015 -0.00024 -0.00011 -0.00020 0.00009 0.00025 0.00031 -0.00021 -0.00005 0.00001 0.00012 0.00027 0.00034 -0.00058 -0.00095 -0.00075 -0.00034 -0.00071 -0.00051 -0.00056 -0.00094 -0.00073 0.00035 0.00016 0.00025 0.00006 0.00050 0.00031 -0.00043 -0.00052 -0.00042 -0.00064 -0.00073 -0.00063 -0.00071 -0.00080 -0.00070 -0.00050 -0.00045 -0.00056 -0.00008 -0.00003 -0.00013 -0.00021 -0.00016 -0.00026 -0.00021 -0.00019 -0.00022 -0.00014 -0.00012 -0.00015 -0.00007 -0.00005 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00058 -0.00086 0.00011 0.00030 0.00006 0.00028 0.00064 0.00009 -0.00033 -0.00041 0.00002 -0.00004 -0.00003 0.00008 -0.00011 0.00009 -0.00010 -0.00007 0.00006 0.00005 0.00014 0.00006 0.00007 0.00007 0.00003 0.00005 0.00004 -0.00010 0.00013 0.00006 0.00066 -0.00072 -0.00035 -0.00011 0.00020 0.00017 0.00012 -0.00002 -0.00003 0.00015 -0.00020 0.00026 -0.00010 -0.00009 -0.00020 -0.00017 0.00035 0.00006 0.00002 -0.00006 0.00028 -0.00019 -0.00009 0.00003 0.00010 0.00014 0.00006 -0.00007 -0.00027 0.00029 -0.00009 -0.00020 0.00025 0.00006 0.00015 -0.00014 -0.00031 -0.00004 0.00015 0.00012 -0.00015 0.00007 -0.00015 -0.00006 0.00089 0.00104 0.00099 -0.00375 -0.00360 -0.00365 -0.00107 -0.00113 0.00340 0.00335 -0.00043 -0.00020 -0.00034 -0.00011 0.00075 0.00080 0.00066 0.00072 0.00228 0.00185 0.00198 0.00200 0.00157 0.00171 0.00216 0.00173 0.00187 -0.00196 -0.00178 -0.00180 -0.00154 -0.00137 -0.00139 -0.00179 -0.00161 -0.00163 -0.00021 -0.00044 -0.00046 -0.00068 -0.00019 -0.00041 -0.00105 -0.00122 -0.00102 -0.00068 -0.00084 -0.00065 -0.00070 -0.00086 -0.00067 0.00029 0.00033 0.00042 -0.00002 0.00002 0.00011 -0.00004 0.00000 0.00008 0.00041 0.00069 0.00060 0.00060 0.00087 0.00078 0.00026 0.00054 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00071 -0.00081 -0.00012 0.00044 0.00022 0.00058 0.00041 0.00023 -0.00052 -0.00049 0.00013 0.00000 0.00008 0.00009 -0.00007 0.00006 0.00001 -0.00010 0.00009 0.00007 0.00027 0.00022 0.00017 0.00023 0.00020 0.00018 0.00017 -0.00054 0.00041 0.00016 0.00032 -0.00048 -0.00046 -0.00032 0.00021 0.00024 0.00015 0.00018 0.00000 0.00000 -0.00003 0.00021 -0.00004 -0.00015 -0.00011 0.00004 0.00010 0.00018 -0.00001 -0.00021 0.00014 0.00010 -0.00024 0.00000 0.00014 -0.00002 0.00013 0.00004 -0.00031 0.00025 0.00005 -0.00030 0.00032 -0.00001 0.00001 -0.00010 -0.00023 -0.00001 0.00018 0.00014 -0.00023 0.00007 -0.00011 -0.00005 0.00056 0.00086 0.00066 -0.00267 -0.00237 -0.00257 -0.00080 -0.00078 0.00231 0.00234 -0.00058 -0.00017 -0.00053 -0.00011 0.00060 0.00057 0.00055 0.00052 0.00237 0.00210 0.00229 0.00179 0.00152 0.00171 0.00228 0.00201 0.00221 -0.00254 -0.00273 -0.00255 -0.00188 -0.00207 -0.00189 -0.00235 -0.00255 -0.00237 0.00014 -0.00027 -0.00021 -0.00062 0.00031 -0.00010 -0.00148 -0.00174 -0.00144 -0.00132 -0.00158 -0.00128 -0.00141 -0.00166 -0.00137 -0.00021 -0.00012 -0.00013 -0.00009 0.00000 -0.00002 -0.00025 -0.00016 -0.00018 0.00020 0.00049 0.00037 0.00046 0.00075 0.00064 0.00019 0.00048 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.37043 2.36977 2.79836 2.61970 1.92410 2.63880 2.71167 1.92795 2.94432 2.94778 2.93978 2.91845 2.09740 2.09225 2.91300 2.09058 2.09530 2.91745 2.09328 2.09252 2.08791 2.08762 2.08717 2.09007 2.09112 2.08788 1.99555 2.17043 2.11713 1.97556 2.17989 2.12773 1.96592 1.96252 1.76276 1.92245 1.92415 1.92037 2.01290 1.88532 1.86942 1.91433 1.91024 1.86574 2.00454 1.86811 1.88077 1.91619 1.92196 1.86662 2.21854 2.20574 1.85890 1.95125 1.91087 1.91576 1.90677 1.91405 1.86301 2.25458 2.19662 1.83198 1.94323 1.94758 1.92420 1.88773 1.87595 1.88255 1.93901 1.94048 1.94054 1.87986 1.88082 1.88041 -2.05857 2.03991 -0.00639 1.09597 -1.08874 -3.13504 -3.13707 0.00530 -0.00799 3.13438 -3.14103 -0.00223 0.00155 3.14034 3.14066 -0.00167 -0.00188 3.13897 0.94880 -1.19941 3.07956 -3.12802 1.00696 -0.99726 -1.00548 3.12949 1.12528 -0.94664 -3.07858 1.20224 3.12827 0.99633 -1.00604 1.00349 -1.12845 -3.13082 -3.13948 0.00489 -1.05702 2.08735 1.06675 -2.07207 -3.09353 1.07416 -0.96547 -0.96079 -3.07628 1.16727 1.08094 -1.03455 -3.07418 -1.11271 0.99842 3.08999 0.99300 3.10413 -1.08748 3.04380 -1.12826 0.96331 -1.04302 1.05038 -3.13768 1.07484 -3.11494 -1.01982 3.11111 -1.07867 1.01646</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">0.000592 0.000075 0.008350 0.001989</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.328796e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 10 5 10 17 8 10 20 6 7 8 9 13 14 11 15 16 12 18 19 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2548 1.2545 1.4809 1.3861 1.0181 1.3961 1.4347 1.0201 1.5583 1.5602 1.5556 1.5444 1.1099 1.1071 1.5415 1.1063 1.1088 1.5439 1.1077 1.1073 1.1047 1.1046 1.1044 1.1059 1.1065 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 10 8 8 10 3 3 3 6 6 7 5 5 5 9 9 13 5 5 5 11 11 15 1 1 4 6 6 6 12 12 18 2 2 3 7 7 7 21 21 22 9 9 9 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 17 17 10 20 20 6 7 8 7 8 8 9 13 14 13 14 14 11 15 16 15 16 16 4 5 5 12 18 19 18 19 19 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">114.3269 124.3873 121.2793 113.1822 124.8806 121.9372 112.6649 112.4625 100.987 110.1344 110.2367 110.0185 115.3305 108.0208 107.1121 109.671 109.4511 106.9077 114.8579 107.0327 107.7546 109.7789 110.1211 106.9616 127.1052 126.374 106.5206 111.7984 109.4766 109.7658 109.2429 109.6645 106.7604 129.1638 125.8543 104.9819 111.3204 111.5885 110.248 108.1648 107.4969 107.8627 111.0871 111.1737 111.1979 107.7042 107.7692 107.742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">10 10 10 17 17 17 5 5 17 17 10 10 20 20 8 8 20 20 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 5 5 5 5 10 10 10 10 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 13 14 9 13 14 9 13 14 11 15 16 11 15 16 11 15 16 1 4 1 4 1 4 12 18 19 12 18 19 12 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-117.9798 116.829 -0.4042 62.9472 -62.2441 -179.4773 -179.695 0.3479 -0.5901 179.4528 -179.9342 -0.1185 0.1192 179.935 179.9125 -0.1285 -0.1392 179.8198 54.2263 -68.8413 176.3142 -179.3248 57.6076 -57.2369 -57.7405 179.1918 64.3473 -54.0932 -176.2328 69.0295 179.3443 57.2046 -57.533 57.6303 -64.5093 -179.247 -179.8868 0.2957 -60.5507 119.6318 61.1024 -118.7151 -177.1614 61.6444 -55.2347 -54.9736 -176.1678 66.9531 62.014 -59.1802 -176.0593 -63.7415 57.2118 177.0511 56.9002 177.8535 -62.3071 174.4112 -64.6355 55.2039 -59.7722 60.1543 -179.7971 61.5572 -178.5163 -58.4676 178.2428 -61.8307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.215326"
                                 y3="0.928429"
                                 z3="2.088561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.617812"
                                 y3="-2.632282"
                                 z3="-0.51247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.506166"
                                 y3="-0.646898"
                                 z3="-1.088836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.032833"
                                 y3="-1.004393"
                                 z3="1.095849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.01481"
                                 y3="0.57487"
                                 z3="-0.38463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.509081"
                                 y3="0.738055"
                                 z3="-0.526558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.746794"
                                 y3="1.843189"
                                 z3="-0.868469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.39587"
                                 y3="0.266945"
                                 z3="1.101219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.312718"
                                 y3="-0.472515"
                                 z3="-0.032277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.118873"
                                 y3="-1.56992"
                                 z3="-0.227816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.256108"
                                 y3="1.794762"
                                 z3="-0.666237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.812171"
                                 y3="-0.250605"
                                 z3="-0.209125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.7610"
                                 y3="0.941987"
                                 z3="-1.586245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.824726"
                                 y3="1.641841"
                                 z3="0.037651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.330992"
                                 y3="2.721168"
                                 z3="-0.328017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.517769"
                                 y3="2.010882"
                                 z3="-1.940235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.441904"
                                 y3="-0.759122"
                                 z3="-2.087903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.090392"
                                 y3="-0.666938"
                                 z3="1.036722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.003145"
                                 y3="-1.386408"
                                 z3="-0.578053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.396284"
                                 y3="-1.477509"
                                 z3="1.917454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.527842"
                                 y3="1.748253"
                                 z3="0.39652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.713185"
                                 y3="0.92876"
                                 z3="-1.161006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.73521"
                                 y3="2.692214"
                                 z3="-1.077907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.163935"
                                 y3="0.621721"
                                 z3="0.354514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.082013"
                                 y3="-0.095438"
                                 z3="-1.259791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.381896"
                                 y3="-1.117347"
                                 z3="0.148185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.627201 0.000000 3.558384 2.347276 0.000000 2.321550 2.361972 2.275528 0.000000 2.506369 3.587727 1.493336 2.392125 0.000000 3.138259 4.597481 2.509078 3.482766 1.539161 0.000000 3.140584 4.573319 2.511373 3.471179 1.542250 2.535192 0.000000 1.202082 3.535909 2.375629 1.421988 1.564536 2.549596 2.547030 0.000000 3.584913 4.510459 3.015433 3.570473 2.576539 1.534805 3.927126 3.027881 0.000000 3.524734 1.207717 1.403116 1.441982 2.417368 3.510290 3.492591 2.379735 3.608095 0.000000 3.536133 4.475465 3.033577 3.526559 2.567266 3.913156 1.523572 2.986404 5.139710 3.578631 0.000000 4.784372 5.937097 4.424813 5.073975 3.918928 2.526348 5.059928 4.437620 1.526066 5.104521 6.420007 0.000000 4.172559 5.034358 2.812830 4.334458 2.175352 1.108146 2.759782 3.511443 2.172562 4.055697 4.208420 2.743362 0.000000 2.979430 5.515599 3.455482 4.035837 2.168096 1.111212 2.733918 2.820029 2.171066 4.364706 4.143917 2.755393 1.769433 0.000000 3.011169 5.509025 3.457369 4.049664 2.170201 2.712568 1.111677 2.840798 4.156474 4.363970 2.163029 5.100134 3.020770 2.438397 0.000000 4.182628 4.980721 2.790844 4.309870 2.176007 2.779693 1.108718 3.508079 4.221282 4.014455 2.166010 5.182610 2.541778 3.087962 1.771620 0.000000 4.510213 2.715415 1.007402 3.247404 2.205240 2.913019 2.889983 3.350438 3.449012 2.139066 3.440174 4.678199 2.828112 3.926858 3.901528 2.774975 0.000000 2.994645 4.473628 3.355669 3.141959 2.827402 2.180773 4.240297 2.656651 1.109048 3.565644 5.277509 2.165639 3.094688 2.529660 4.382337 4.778650 4.022972 0.000000 4.170241 3.829861 2.665411 3.487843 2.820668 2.181764 4.251682 3.362856 1.108561 3.146957 5.316846 2.167656 2.548825 3.095354 4.731056 4.444336 2.941326 1.769957 0.000000 2.685606 2.699464 3.243456 1.015367 3.379397 4.395801 4.382949 2.170297 4.309079 2.165105 4.257055 5.758093 5.300784 4.861986 4.879127 5.274697 4.179690 3.686411 4.218053 0.000000 2.980410 4.565469 3.468459 3.209544 2.881380 4.262549 2.186628 2.690015 5.342911 3.658587 1.097932 6.675178 4.793286 4.368634 2.509515 3.093508 4.100052 5.250818 5.595153 3.741551 0.000000 4.098657 3.781727 2.712718 3.413804 2.830058 4.273924 2.188253 3.305391 5.338286 3.107423 1.097121 6.699048 4.494367 4.747410 3.095390 2.568664 2.977717 5.518207 5.286171 4.123260 1.769692 0.000000 4.414439 5.469786 4.014776 4.613914 3.516298 4.704969 2.172212 4.012858 6.049002 4.636916 1.097466 7.230710 4.851557 4.810485 2.518618 2.474847 4.265098 6.248359 6.271923 5.305799 1.762952 1.765548 0.000000 4.720055 6.690949 5.050000 5.495473 4.243871 2.799656 5.206048 4.634140 2.184940 5.748953 6.605673 1.096531 3.105352 2.571565 5.007783 5.395738 5.393133 2.534883 3.093748 6.145371 6.786068 7.048819 7.344180 0.000000 5.543184 6.283476 4.624362 5.704112 4.242544 2.802199 5.218121 5.075148 2.186180 5.503479 6.640553 1.095806 2.563186 3.129990 5.317526 5.104663 4.646727 3.093079 2.540288 6.482032 7.059231 6.872660 7.367402 1.768335 0.000000 5.393024 6.223182 5.064059 5.498192 4.741151 3.485808 6.008479 5.064739 2.174827 5.532148 7.294296 1.097041 3.757419 3.763569 6.096907 6.176895 5.328927 2.498671 2.501654 6.053709 7.484505 7.499381 8.165124 1.764777 1.765396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0900712 0.7570900 0.6273877</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
                     </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="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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   C  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.13243 0.85921 0.97394 0.82694 1.07934 1.18921 1.14714 0.36301 0.34586 0.25243 1.13243 0.85926 0.97325 0.81717 1.07386 1.06563 1.28010 0.34581 0.23825 0.41050 1.15910 0.83119 0.81115 0.76032 1.15405 0.99210 0.97754 0.41343 0.17157 0.18912 1.15919 0.83107 0.82901 0.72668 1.11833 1.01251 0.98030 0.41472 0.17605 0.19036 1.17440 0.81390 0.73498 0.51503 0.90211 0.82057 0.83100 -0.01073 -0.09835 0.00623 1.17429 0.81414 0.72427 0.64069 0.84355 0.90263 0.91844 0.03460 0.14793 0.21401 1.17428 0.81419 0.72405 0.62972 0.87771 0.87278 0.91597 0.06062 0.13291 0.20468 1.17452 0.81395 0.79013 0.26926 0.75575 0.81883 0.92035 0.14685 0.08514 0.12259 1.17425 0.81425 0.72172 0.61516 0.86706 0.88511 0.91862 0.03320 0.13895 0.18277 1.17445 0.81441 0.79135 0.10904 0.80584 0.86500 0.84459 0.14156 0.08839 0.19785 1.17419 0.81432 0.72246 0.69540 0.86696 0.93159 0.93152 0.12711 0.22008 0.23041 1.17422 0.81433 0.72495 0.68539 0.87430 0.92474 0.92253 0.13544 0.23096 0.22623 0.51266 0.28565 0.50866 0.27164 0.50880 0.26573 0.51280 0.28111 0.49327 0.19927 0.51456 0.26323 0.51247 0.27393 0.48508 0.17537 0.51387 0.24535 0.51254 0.25951 0.51298 0.26333 0.51430 0.26781 0.51495 0.27415 0.51411 0.26062</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3426 1.9475 -2.0908</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1570</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.0371 -81.7139 -71.6550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4599 3.0064 -8.4882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4316 -6.2453 3.8137 5.4599 3.0064 -8.4882</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.5462 30.4444 -7.4742 -13.6022 9.3098 12.3439 8.9640 -17.6386 11.4490 -9.4336</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1520.9520 -923.9374 -461.0037 7.4079 6.4393 48.0576 -20.2048 13.3324 -15.6350 -412.4619 -316.6058 -216.4938 -10.2827 14.9923 -16.4245</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.203305"
                                 y3="0.9783"
                                 z3="2.114196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.653443"
                                 y3="-2.682025"
                                 z3="-0.487625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.532224"
                                 y3="-0.651205"
                                 z3="-1.044055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.046894"
                                 y3="-0.998736"
                                 z3="1.105856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.031657"
                                 y3="0.561328"
                                 z3="-0.356863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.512085"
                                 y3="0.730577"
                                 z3="-0.485938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.75584"
                                 y3="1.858437"
                                 z3="-0.83347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.417145"
                                 y3="0.247195"
                                 z3="1.117112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.350383"
                                 y3="-0.483261"
                                 z3="-0.028813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.134806"
                                 y3="-1.575319"
                                 z3="-0.204982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.293704"
                                 y3="1.814899"
                                 z3="-0.736497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.860323"
                                 y3="-0.255727"
                                 z3="-0.256702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.744165"
                                 y3="0.967306"
                                 z3="-1.545121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.793489"
                                 y3="1.619049"
                                 z3="0.111684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.365473"
                                 y3="2.691747"
                                 z3="-0.219461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.445014"
                                 y3="2.054255"
                                 z3="-1.879626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.466164"
                                 y3="-0.812234"
                                 z3="-2.047139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.168202"
                                 y3="-0.673815"
                                 z3="1.047026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.023865"
                                 y3="-1.390318"
                                 z3="-0.573518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.415219"
                                 y3="-1.473685"
                                 z3="1.930098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.627503"
                                 y3="1.720097"
                                 z3="0.312324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.713258"
                                 y3="0.968675"
                                 z3="-1.309234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.728666"
                                 y3="2.746172"
                                 z3="-1.140492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.218469"
                                 y3="0.62815"
                                 z3="0.303202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.08207"
                                 y3="-0.088145"
                                 z3="-1.327686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450563"
                                 y3="-1.128014"
                                 z3="0.076826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.719148 0.000000 3.569036 2.385577 0.000000 2.374250 2.395943 2.237807 0.000000 2.511863 3.628585 1.480890 2.367287 0.000000 3.124839 4.654721 2.529825 3.474579 1.558347 0.000000 3.125487 4.641239 2.528369 3.465420 1.560156 2.556624 0.000000 1.254758 3.561453 2.343290 1.396086 1.555597 2.554477 2.552565 0.000000 3.640051 4.590828 3.060776 3.618657 2.621622 1.544381 3.972360 3.083167 0.000000 3.573129 1.254460 1.386051 1.434738 2.409412 3.521665 3.511309 2.363161 3.656525 0.000000 3.632645 4.549088 3.046157 3.586829 2.613889 3.965168 1.541533 3.068393 5.229713 3.622034 0.000000 4.863851 6.028421 4.480044 5.146785 3.978080 2.557258 5.109923 4.520733 1.543898 5.166751 6.510740 0.000000 4.145282 5.097024 2.837709 4.322384 2.174930 1.109852 2.747833 3.503898 2.184225 4.068094 4.204363 2.762962 0.000000 2.899620 5.544345 3.449453 3.988603 2.160896 1.107124 2.729414 2.789224 2.179353 4.345018 4.178865 2.814658 1.781069 0.000000 2.899681 5.532469 3.447186 3.980008 2.160786 2.728080 1.106255 2.786563 4.182451 4.335890 2.180427 5.152314 3.030123 2.433404 0.000000 4.143273 5.082354 2.832896 4.312321 2.172212 2.743123 1.108782 3.499526 4.204610 4.056360 2.186707 5.148381 2.466953 3.027477 1.780132 0.000000 4.537821 2.708844 1.018073 3.211449 2.220924 2.954841 2.947777 3.337256 3.480633 2.103075 3.458253 4.715279 2.881725 3.959507 3.953281 2.871458 0.000000 3.080971 4.581816 3.415470 3.232008 2.887189 2.180089 4.300999 2.745394 1.107669 3.645559 5.411401 2.176643 3.097146 2.504497 4.398921 4.778761 4.066067 0.000000 4.218346 3.898523 2.702089 3.521817 2.842716 2.183527 4.283544 3.390901 1.107280 3.185475 5.379720 2.181798 2.565275 3.094975 4.743158 4.434678 2.950591 1.777743 0.000000 2.741325 2.713341 3.209633 1.020106 3.359421 4.389204 4.378942 2.149076 4.358674 2.155813 4.324032 5.839252 5.293137 4.813257 4.803478 5.282202 4.142057 3.776310 4.254685 0.000000 3.110264 4.579017 3.442823 3.243466 2.920441 4.330423 2.198888 2.775394 5.454404 3.654520 1.104733 6.805848 4.809187 4.426696 2.518667 3.111200 4.080583 5.410120 5.665212 3.779824 0.000000 4.244977 3.889198 2.729696 3.532723 2.874704 4.311384 2.202161 3.417576 5.421076 3.191048 1.104604 6.768969 4.463660 4.769986 3.109450 2.578519 2.960671 5.663779 5.342889 4.259495 1.789257 0.000000 4.482835 5.572043 4.046705 4.679612 3.558296 4.740784 2.185035 4.084702 6.120605 4.700090 1.104388 7.294330 4.830560 4.825789 2.536916 2.498026 4.313140 6.360885 6.326023 5.381529 1.781499 1.785555 0.000000 4.791074 6.786901 5.101072 5.569116 4.301595 2.820948 5.248750 4.721916 2.198912 5.811289 6.700577 1.105893 3.107009 2.626612 5.054120 5.342901 5.435494 2.540075 3.107915 6.229201 6.932515 7.124938 7.404928 0.000000 5.598954 6.350593 4.657165 5.749571 4.276338 2.825539 5.238206 5.131513 2.200438 5.539670 6.679938 1.106464 2.574307 3.197484 5.360653 5.038750 4.661368 3.105665 2.549633 6.538583 7.139870 6.877041 7.379330 1.786471 0.000000 5.499629 6.323958 5.129511 5.594429 4.809601 3.522175 6.070762 5.164104 2.199459 5.610334 7.403199 1.104766 3.787568 3.821991 6.154069 6.158020 5.365179 2.521260 2.525987 6.161291 7.633231 7.591943 8.248182 1.785840 1.785992 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0711772 0.7409286 0.6111762</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5050 NPrTT= 25494 LenC2= 4824 LenP2D= 16828.</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= 148 RedAO= T EigKep= 2.28D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-572.141930309657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.014806503252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.127123806406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.389387987209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.374581483957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.478886347322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089498360113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.504615952092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025729604771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513293892283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008677940191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513558772363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264880080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513586756533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027984170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513590854714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004098181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513769994934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179140220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770074580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770251851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770301618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770327383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770327988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770328046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770328062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.513770328065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-572.513770328</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">5.701829255892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.849537266809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.499849720247e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   402653184 MDV=   341775244</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775244 LenY=   341752899</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=  11026 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">-5.28205678e-01 7.66193610e-01 -8.22600537e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015708067 0.049032507 0.057595226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029089533 -0.061067331 -0.015275969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117033 0.009111830 0.029344423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009156158 0.012521138 -0.020483996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002388942 -0.004825199 -0.003450630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005564766 0.002905693 0.003112105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907583 0.009557955 -0.000021060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019653909 -0.056764469 -0.053147469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001971558 -0.004352229 0.001161182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027489599 0.054885574 0.009353719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008184061 0.001929791 -0.000136157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005168414 -0.003290825 0.002345664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001528898 -0.000412556 -0.001581715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999264 -0.001804859 0.000120710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028726 -0.003355252 -0.000301940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001546752 -0.001927562 -0.000206990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275011 -0.004885364 -0.008617583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000344096 0.001297512 -0.000462764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368346 0.001321184 -0.000306315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522091 -0.001932018 0.003019087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160703 -0.000033351 0.004804931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018762 -0.004437065 -0.002778363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001574968 0.004296690 -0.001972273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001046644 0.005387535 0.003209516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673536 0.001180911 -0.006935611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003276190 -0.004340240 0.001612272</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061067331</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017298946</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523173161728</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523408949123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235787395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523391125797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017823325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523411563601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020437804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566569837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155006236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566707280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566772584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566818539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566839405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566840272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566840340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566840371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523566840364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-572.523566840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.697628156502e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.836921342793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.439037593575e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   402653184 MDV=   341775244</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775244 LenY=   341752899</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-18.763538 -18.751740 -14.055016 -14.040084 -10.045877 -10.025833 -9.976235 -9.916765 -9.913461 -9.901306 -9.894016 -9.889559 -0.991259 -0.965536 -0.902990 -0.836506 -0.745547 -0.709704 -0.662760 -0.617234 -0.600829 -0.583398 -0.541768 -0.532158 -0.481573 -0.465321 -0.447938 -0.417874 -0.410019 -0.398814 -0.385376 -0.378174 -0.372833 -0.356181 -0.352073 -0.349165 -0.339222 -0.321854 -0.313537 -0.309082 -0.296198 -0.293384 -0.253731 -0.242931 -0.231360 -0.220208 -0.062293 0.002964 0.043193 0.069596 0.077973 0.082550 0.086413 0.097023 0.107583 0.123434 0.128420 0.135183 0.144766 0.147049 0.157104 0.162782 0.166087 0.174169 0.179868 0.182114 0.194127 0.205086 0.210061 0.219188 0.233218 0.237434 0.244758 0.257407 0.262053 0.266031 0.270184 0.281776 0.309661 0.320726 0.332625 0.337588 0.360208 0.365693 0.369762 0.384741 0.402254 0.408508 0.419911 0.433253 0.476862 0.479762 0.486821 0.496090 0.524897 0.539084 0.550919 0.556591 0.581313 0.627878 0.667798 0.684417 0.692684 0.707220 0.786071 0.788309 0.796516 0.817757 0.829862 0.848404 0.867813 0.875784 0.896746 0.919497 0.952915 0.969593 1.001894 1.007744 1.032418 1.049435 1.074457 1.084537 1.086513 1.120820 1.139534 1.157029 1.191053 1.199534 1.221204 1.243130 1.310365 1.396570 1.437307 1.480657 1.637380 1.738830 22.360820 22.419356 22.528974 22.574317 22.613857 22.639837 22.650095 22.664343 31.452538 31.510675 41.528544 41.552961</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">29.117109 29.117746 22.043337 22.044632 15.959304 15.956142 15.958903 15.957587 15.957082 15.958254 15.956989 15.957549 2.226448 2.627703 2.278673 2.052545 1.561465 1.361266 1.497387 1.499780 1.718867 1.516097 1.555793 1.340555 1.420188 1.636304 1.130858 1.020551 1.220800 1.509477 1.333403 1.943098 2.134198 1.387052 1.425370 1.290035 1.313889 1.232093 1.085443 1.282323 1.341627 1.089952 2.146603 2.325947 1.974478 2.416508 2.228838 2.341960 1.452071 1.317922 1.346527 1.087791 1.154372 1.594570 1.149683 1.343069 1.101235 1.266011 1.302416 1.310742 1.379285 1.153637 1.554436 1.077686 1.261376 1.156384 1.429091 1.616056 1.464680 1.394482 1.664789 1.749315 1.521460 1.559141 1.914778 1.272417 1.401658 1.552504 1.564107 1.436486 1.460940 1.887646 1.950688 1.975988 3.144410 2.080679 1.885864 1.869208 2.342016 2.105428 3.320874 2.438055 2.161227 2.936540 2.040238 2.025684 2.045269 2.144877 2.038289 2.239164 2.396115 2.175471 2.277243 2.368679 2.580174 2.912345 2.668270 2.748878 2.557171 2.871841 2.846777 3.031957 3.107094 2.800884 2.950966 3.015205 3.011407 2.682394 2.791361 2.851795 2.612719 2.641232 2.728493 2.991179 2.655639 2.692580 2.668997 2.578177 2.615524 2.641544 2.693351 3.612431 3.010193 4.092217 5.113605 5.162996 57.397328 57.409069 57.406924 57.412718 57.407247 57.392284 57.379820 57.372426 80.073811 80.075990 105.846439 105.841260</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.697628156502D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT824S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T07:47:09.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.169516 -0.196245 -0.459575 -0.438225 0.310851 -0.414554 -0.406901 0.102627 -0.351097 0.167525 -0.714036 -0.713100 0.201689 0.219699 0.225469 0.206084 0.307460 0.222213 0.213598 0.339557 0.240780 0.227951 0.223693 0.217882 0.210895 0.225278</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-10.02583 -9.97624 -9.91676 -9.91346 -9.90131 -9.89402 -9.88956 -0.99126 -0.96554 -0.90299 -0.83651 -0.74555 -0.70970 -0.66276 -0.61723 -0.60083 -0.58340 -0.54177 -0.53216 -0.48157 -0.46532 -0.44794 -0.41787 -0.41002 -0.39881 -0.38538 -0.37817 -0.37283 -0.35618 -0.35207 -0.34917 -0.33922 -0.32185 -0.31354 -0.30908 -0.29620 -0.29338 -0.25373 -0.24293 -0.23136 -0.22021</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.06229 0.00296 0.04319 0.06960 0.07797 0.08255 0.08641 0.09702 0.10758 0.12343 0.12842 0.13518 0.14477 0.14705 0.15710 0.16278 0.16609 0.17417 0.17987 0.18211 0.19413 0.20509 0.21006 0.21919 0.23322 0.23743 0.24476 0.25741 0.26205 0.26603 0.27018 0.28178 0.30966 0.32073 0.33263 0.33759 0.36021 0.36569 0.36976 0.38474 0.40225 0.40851 0.41991 0.43325 0.47686 0.47976 0.48682 0.49609 0.52490 0.53908 0.55092 0.55659 0.58131 0.62788 0.66780 0.68442 0.69268 0.70722 0.78607 0.78831 0.79652 0.81776 0.82986 0.84840 0.86781 0.87578 0.89675 0.91950 0.95292 0.96959 1.00189 1.00774 1.03242 1.04943 1.07446 1.08454 1.08651 1.12082 1.13953 1.15703 1.19105 1.19953 1.22120 1.24313 1.31036 1.39657 1.43731 1.48066 1.63738 1.73883 22.36082 22.41936 22.52897 22.57432 22.61386 22.63984 22.65009 22.66434 31.45254 31.51068 41.52854 41.55296</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-18.76354 -18.75174 -14.05502 -14.04008 -10.04588 -10.02583 -9.97624 -9.91676 -9.91346 -9.90131 -9.89402 -9.88956 -0.99126 -0.96554 -0.90299 -0.83651 -0.74555 -0.70970 -0.66276 -0.61723 -0.60083 -0.58340 -0.54177 -0.53216 -0.48157 -0.46532 -0.44794 -0.41787 -0.41002 -0.39881 -0.38538 -0.37817 -0.37283 -0.35618 -0.35207 -0.34917 -0.33922 -0.32185 -0.31354 -0.30908 -0.29620 -0.29338 -0.25373 -0.24293 -0.23136 -0.22021 -0.06229 0.00296 0.04319 0.06960 0.07797 0.08255 0.08641 0.09702 0.10758 0.12343 0.12842 0.13518 0.14477 0.14705 0.15710 0.16278 0.16609 0.17417 0.17987 0.18211 0.19413 0.20509 0.21006 0.21919 0.23322 0.23743 0.24476 0.25741 0.26205 0.26603 0.27018 0.28178 0.30966 0.32073 0.33263 0.33759 0.36021 0.36569 0.36976 0.38474 0.40225 0.40851 0.41991 0.43325 0.47686 0.47976 0.48682 0.49609 0.52490 0.53908 0.55092 0.55659 0.58131 0.62788 0.66780 0.68442 0.69268 0.70722 0.78607 0.78831 0.79652 0.81776 0.82986 0.84840 0.86781 0.87578 0.89675 0.91950 0.95292 0.96959 1.00189 1.00774 1.03242 1.04943 1.07446 1.08454 1.08651 1.12082 1.13953 1.15703 1.19105 1.19953 1.22120 1.24313 1.31036 1.39657 1.43731 1.48066 1.63738 1.73883 22.36082 22.41936 22.52897 22.57432 22.61386 22.63984 22.65009 22.66434 31.45254 31.51068 41.52854 41.55296</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.215919 -0.232888 -0.448003 -0.406156 0.284551 -0.388964 -0.388231 0.112731 -0.354694 0.165875 -0.700807 -0.698684 0.195005 0.223662 0.230959 0.202121 0.315511 0.221675 0.209370 0.346165 0.236911 0.222540 0.221494 0.215539 0.207075 0.223162</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">-5.54852906e-01 7.50284476e-01 -8.90223507e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4103 1.9070 -2.2627</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2781</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.1175 -82.6325 -72.2153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9390 3.0519 -8.7929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8709 -6.6440 3.7731 5.9390 3.0519 -8.7929</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.7485 33.9864 -10.3189 -15.4267 10.3980 12.2781 8.9139 -18.8621 10.2215 -9.8249</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1560.3859 -952.0247 -469.8086 11.5193 5.5699 54.4944 -21.0377 13.1241 -17.8042 -424.7922 -323.4086 -220.4484 -10.8574 14.6402 -17.6964</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-572.5235668</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.404E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.566E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1344415,-4.9396809,2.8052395,4.4155002,2.2689879,-6.5373126</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5548529 0.7502845 -0.8902235</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.20330467"
                        y3="0.97830016"
                        z3="2.11419552">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000044418 -0.000250971 -0.000383822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000239757 0.000516057 0.000166515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038722 0.000217325 0.000100611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000080009 0.000078058 0.000032727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000076294 0.000102234 -0.000042279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000111789 -0.000104575 -0.000021991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003957 -0.000110535 -0.000006490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000079122 0.000377654 0.000428868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000041153 0.000040186 0.000018690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000325870 -0.000770091 -0.000234573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000121053 -0.000013251 -0.000008565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000103094 0.000018893 0.000002001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012388 0.000016704 -0.000034894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004056 0.000034019 -0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032996 0.000002612 -0.000011367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001846 0.000005546 -0.000005677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000106377 -0.000010124 -0.000127805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021351 -0.000038550 0.000025109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010285 -0.000016880 0.000004393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000075145 -0.000108075 0.000058403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000066512 -0.000006764 0.000092502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000028848 -0.000075111 -0.000038065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000027824 0.000064341 -0.000015279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000042036 0.000079138 0.000052323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000023756 0.000009946 -0.000087437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000025637 -0.000057784 0.000036220</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.65344348"
                        y3="-2.68202516"
                        z3="-0.48762485"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.53222405"
                        y3="-0.65120475"
                        z3="-1.04405515"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.04689357"
                        y3="-0.99873612"
                        z3="1.10585551"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.03165717"
                        y3="0.56132796"
                        z3="-0.35686259"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51208482"
                        y3="0.73057749"
                        z3="-0.48593796"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75583987"
                        y3="1.85843682"
                        z3="-0.83347044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.41714451"
                        y3="0.24719512"
                        z3="1.11711201"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35038332"
                        y3="-0.48326135"
                        z3="-0.028813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.13480627"
                        y3="-1.57531913"
                        z3="-0.20498227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.29370355"
                        y3="1.81489916"
                        z3="-0.73649663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86032271"
                        y3="-0.25572744"
                        z3="-0.25670242"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.74416477"
                        y3="0.96730575"
                        z3="-1.54512147"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.79348901"
                        y3="1.61904948"
                        z3="0.11168423"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.36547275"
                        y3="2.69174712"
                        z3="-0.21946113"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.44501408"
                        y3="2.05425518"
                        z3="-1.87962561"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.46616408"
                        y3="-0.81223433"
                        z3="-2.04713938"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.16820226"
                        y3="-0.67381539"
                        z3="1.04702568"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.02386543"
                        y3="-1.39031819"
                        z3="-0.57351774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.41521946"
                        y3="-1.4736854"
                        z3="1.93009777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.62750326"
                        y3="1.72009723"
                        z3="0.31232421"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.71325804"
                        y3="0.96867489"
                        z3="-1.3092338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.72866607"
                        y3="2.74617173"
                        z3="-1.14049175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.218469"
                        y3="0.62814967"
                        z3="0.3032019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.08206977"
                        y3="-0.08814543"
                        z3="-1.32768634"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.45056277"
                        y3="-1.12801406"
                        z3="0.07682569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234753</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.20331"
                        y3="0.9783"
                        z3="2.1142"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.65344"
                        y3="-2.68203"
                        z3="-0.48763"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.53222"
                        y3="-0.65121"
                        z3="-1.04405"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.04689"
                        y3="-0.99874"
                        z3="1.10586"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.03166"
                        y3="0.56133"
                        z3="-0.35686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51209"
                        y3="0.73058"
                        z3="-0.48594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75584"
                        y3="1.85844"
                        z3="-0.83347"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.41715"
                        y3="0.2472"
                        z3="1.11711"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35038"
                        y3="-0.48326"
                        z3="-0.02881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.13481"
                        y3="-1.57532"
                        z3="-0.20498"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2937"
                        y3="1.8149"
                        z3="-0.7365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86032"
                        y3="-0.25573"
                        z3="-0.2567"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.74417"
                        y3="0.96731"
                        z3="-1.54512"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.79349"
                        y3="1.61905"
                        z3="0.11168"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.36547"
                        y3="2.69175"
                        z3="-0.21946"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.44501"
                        y3="2.05425"
                        z3="-1.87963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.46616"
                        y3="-0.81223"
                        z3="-2.04714"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.1682"
                        y3="-0.67382"
                        z3="1.04703"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.02386"
                        y3="-1.39032"
                        z3="-0.57352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.41522"
                        y3="-1.47369"
                        z3="1.9301"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6275"
                        y3="1.7201"
                        z3="0.31232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.71326"
                        y3="0.96868"
                        z3="-1.30923"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.72867"
                        y3="2.74617"
                        z3="-1.14049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.21847"
                        y3="0.62815"
                        z3="0.3032"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.08207"
                        y3="-0.08815"
                        z3="-1.32769"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.45056"
                        y3="-1.12801"
                        z3="0.07683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C8H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</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/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/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-7468.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=000234753-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234753</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 12 12 12 12 12 12 12 12 1 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="26">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 0 0 0 0 0 0 0 0 1 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000778 0.000162 0.024567 0.008052</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.611040e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">750.7311931482</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.203305"
                                 y3="0.9783"
                                 z3="2.114196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.653443"
                                 y3="-2.682025"
                                 z3="-0.487625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.532224"
                                 y3="-0.651205"
                                 z3="-1.044055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.046894"
                                 y3="-0.998736"
                                 z3="1.105856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.031657"
                                 y3="0.561328"
                                 z3="-0.356863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.512085"
                                 y3="0.730577"
                                 z3="-0.485938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.75584"
                                 y3="1.858437"
                                 z3="-0.83347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.417145"
                                 y3="0.247195"
                                 z3="1.117112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.350383"
                                 y3="-0.483261"
                                 z3="-0.028813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.134806"
                                 y3="-1.575319"
                                 z3="-0.204982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.293704"
                                 y3="1.814899"
                                 z3="-0.736497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.860323"
                                 y3="-0.255727"
                                 z3="-0.256702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.744165"
                                 y3="0.967306"
                                 z3="-1.545121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.793489"
                                 y3="1.619049"
                                 z3="0.111684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.365473"
                                 y3="2.691747"
                                 z3="-0.219461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.445014"
                                 y3="2.054255"
                                 z3="-1.879626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.466164"
                                 y3="-0.812234"
                                 z3="-2.047139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.168202"
                                 y3="-0.673815"
                                 z3="1.047026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.023865"
                                 y3="-1.390318"
                                 z3="-0.573518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.415219"
                                 y3="-1.473685"
                                 z3="1.930098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.627503"
                                 y3="1.720097"
                                 z3="0.312324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.713258"
                                 y3="0.968675"
                                 z3="-1.309234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.728666"
                                 y3="2.746172"
                                 z3="-1.140492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.218469"
                                 y3="0.62815"
                                 z3="0.303202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.08207"
                                 y3="-0.088145"
                                 z3="-1.327686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450563"
                                 y3="-1.128014"
                                 z3="0.076826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.719147 0.000000 3.569037 2.385577 0.000000 2.374250 2.395943 2.237807 0.000000 2.511864 3.628585 1.480890 2.367288 0.000000 3.124840 4.654720 2.529825 3.474580 1.558347 0.000000 3.125487 4.641239 2.528370 3.465420 1.560156 2.556625 0.000000 1.254758 3.561452 2.343290 1.396085 1.555597 2.554478 2.552564 0.000000 3.640051 4.590827 3.060775 3.618657 2.621621 1.544380 3.972360 3.083167 0.000000 3.573129 1.254460 1.386050 1.434738 2.409412 3.521665 3.511309 2.363160 3.656524 0.000000 3.632646 4.549087 3.046157 3.586829 2.613890 3.965169 1.541533 3.068393 5.229713 3.622034 0.000000 4.863852 6.028421 4.480044 5.146786 3.978080 2.557258 5.109923 4.520733 1.543899 5.166751 6.510741 0.000000 4.145282 5.097024 2.837709 4.322385 2.174930 1.109852 2.747833 3.503899 2.184224 4.068094 4.204364 2.762962 0.000000 2.899621 5.544344 3.449453 3.988603 2.160895 1.107124 2.729414 2.789224 2.179353 4.345017 4.178865 2.814657 1.781068 0.000000 2.899682 5.532468 3.447186 3.980008 2.160786 2.728080 1.106254 2.786563 4.182451 4.335889 2.180427 5.152314 3.030123 2.433404 0.000000 4.143274 5.082353 2.832896 4.312321 2.172211 2.743123 1.108783 3.499526 4.204609 4.056360 2.186708 5.148381 2.466953 3.027477 1.780132 0.000000 4.537821 2.708844 1.018073 3.211449 2.220924 2.954841 2.947777 3.337256 3.480632 2.103075 3.458253 4.715279 2.881725 3.959506 3.953281 2.871457 0.000000 3.080971 4.581815 3.415469 3.232008 2.887189 2.180088 4.300998 2.745394 1.107669 3.645558 5.411401 2.176644 3.097146 2.504496 4.398921 4.778761 4.066067 0.000000 4.218346 3.898523 2.702089 3.521817 2.842716 2.183526 4.283543 3.390901 1.107280 3.185474 5.379719 2.181799 2.565275 3.094974 4.743158 4.434678 2.950591 1.777744 0.000000 2.741324 2.713341 3.209632 1.020105 3.359421 4.389204 4.378941 2.149076 4.358673 2.155812 4.324032 5.839252 5.293136 4.813257 4.803477 5.282202 4.142057 3.776310 4.254685 0.000000 3.110264 4.579016 3.442823 3.243466 2.920441 4.330423 2.198887 2.775393 5.454403 3.654520 1.104733 6.805847 4.809187 4.426696 2.518666 3.111200 4.080582 5.410119 5.665212 3.779824 0.000000 4.244977 3.889198 2.729696 3.532723 2.874705 4.311384 2.202161 3.417576 5.421075 3.191048 1.104603 6.768970 4.463660 4.769986 3.109450 2.578519 2.960671 5.663778 5.342889 4.259495 1.789257 0.000000 4.482835 5.572043 4.046706 4.679612 3.558297 4.740784 2.185035 4.084702 6.120605 4.700091 1.104388 7.294331 4.830560 4.825789 2.536916 2.498026 4.313140 6.360885 6.326022 5.381529 1.781499 1.785555 0.000000 4.791074 6.786900 5.101072 5.569117 4.301595 2.820948 5.248750 4.721916 2.198912 5.811289 6.700578 1.105893 3.107009 2.626612 5.054120 5.342901 5.435494 2.540075 3.107915 6.229201 6.932515 7.124938 7.404928 0.000000 5.598955 6.350593 4.657166 5.749572 4.276337 2.825539 5.238206 5.131513 2.200438 5.539670 6.679938 1.106464 2.574307 3.197483 5.360653 5.038750 4.661368 3.105665 2.549634 6.538583 7.139870 6.877041 7.379331 1.786471 0.000000 5.499629 6.323958 5.129511 5.594430 4.809601 3.522175 6.070763 5.164105 2.199459 5.610334 7.403200 1.104766 3.787568 3.821991 6.154069 6.158020 5.365179 2.521261 2.525988 6.161291 7.633231 7.591943 8.248182 1.785840 1.785992 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.240475"
                                 y3="-0.89109"
                                 z3="2.188703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.63234"
                                 y3="2.69291"
                                 z3="-0.54772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.548769"
                                 y3="0.622748"
                                 z3="-1.028636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.051534"
                                 y3="1.06089"
                                 z3="1.107491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.067969"
                                 y3="-0.571504"
                                 z3="-0.296768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.472185"
                                 y3="-0.773014"
                                 z3="-0.422327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.816286"
                                 y3="-1.872689"
                                 z3="-0.722238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.443945"
                                 y3="-0.194734"
                                 z3="1.164933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.333071"
                                 y3="0.4422"
                                 z3="-0.013379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.132662"
                                 y3="1.588687"
                                 z3="-0.22417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.352876"
                                 y3="-1.798104"
                                 z3="-0.623984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.838135"
                                 y3="0.179301"
                                 z3="-0.235396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.697242"
                                 y3="-1.053943"
                                 z3="-1.472184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.739366"
                                 y3="-1.642992"
                                 z3="0.208129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.439138"
                                 y3="-2.688872"
                                 z3="-0.077719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.511736"
                                 y3="-2.113651"
                                 z3="-1.760788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.482505"
                                 y3="0.744317"
                                 z3="-2.03725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.15713"
                                 y3="0.67674"
                                 z3="1.054781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.021252"
                                 y3="1.333563"
                                 z3="-0.591576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.40921"
                                 y3="1.573323"
                                 z3="1.913776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.682179"
                                 y3="-1.657559"
                                 z3="0.421119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.758868"
                                 y3="-0.96693"
                                 z3="-1.227695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.805341"
                                 y3="-2.736168"
                                 z3="-0.991386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.182028"
                                 y3="-0.688887"
                                 z3="0.357045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.054055"
                                 y3="-0.032806"
                                 z3="-1.299656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.444622"
                                 y3="1.052986"
                                 z3="0.063532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0711772 0.7409286 0.6111762</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= 5050 NPrTT= 25494 LenC2= 4824 LenP2D= 16828.</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= 148 RedAO= T EigKep= 2.28D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-572.150029819934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-571.925177706441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.224852113493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.378595776515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453418070075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.506995632906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128399856391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.517146844172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010151211266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523037349805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005890505633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523346477394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309127590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523380119985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033642591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523384199819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004079834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523564921709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180721890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523564801975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565101410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565235501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565266821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565267850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565267913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565267936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.523565267945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-572.523565268</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">5.697628530051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.836921316183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.439037047620e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62532089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86338 IEndB=       86338 NGot=   939524096 MDV=   878645908</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645908 LenY=   878623563</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523684 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=62453412.</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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 1.36D+02 5.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 2.08D+01 1.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 7.72D-02 5.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 2.76D-05 5.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 2.84D-09 6.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 2.27D-13 6.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.79D-15 1.23D-09 XBig12= 1.41D-16 1.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 102.16 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">102.392 -9.431 110.066 0.318 -2.968 94.037</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">142.354 -37.099 206.426 3.964 -22.621 176.720</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">PT1055.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T07:51:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.76354 -18.75174 -14.05502 -14.04008 -10.04588 -10.02583 -9.97624 -9.91676 -9.91346 -9.90130 -9.89402 -9.88956 -0.99126 -0.96554 -0.90299 -0.83651 -0.74555 -0.70970 -0.66276 -0.61724 -0.60083 -0.58340 -0.54177 -0.53216 -0.48157 -0.46532 -0.44794 -0.41787 -0.41002 -0.39882 -0.38538 -0.37818 -0.37283 -0.35618 -0.35207 -0.34917 -0.33922 -0.32186 -0.31354 -0.30908 -0.29620 -0.29338 -0.25373 -0.24293 -0.23136 -0.22021</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.06230 0.00296 0.04319 0.06960 0.07798 0.08255 0.08641 0.09702 0.10758 0.12343 0.12842 0.13519 0.14476 0.14705 0.15710 0.16278 0.16609 0.17417 0.17987 0.18211 0.19413 0.20509 0.21006 0.21919 0.23322 0.23744 0.24476 0.25741 0.26205 0.26603 0.27018 0.28178 0.30966 0.32073 0.33263 0.33759 0.36021 0.36570 0.36976 0.38475 0.40225 0.40851 0.41991 0.43326 0.47686 0.47976 0.48682 0.49609 0.52490 0.53909 0.55092 0.55659 0.58131 0.62789 0.66780 0.68441 0.69268 0.70721 0.78606 0.78831 0.79652 0.81776 0.82986 0.84841 0.86781 0.87578 0.89675 0.91950 0.95292 0.96959 1.00190 1.00774 1.03241 1.04943 1.07446 1.08454 1.08651 1.12082 1.13953 1.15703 1.19105 1.19953 1.22121 1.24314 1.31036 1.39658 1.43731 1.48066 1.63737 1.73884 22.36082 22.41936 22.52897 22.57432 22.61386 22.63984 22.65009 22.66434 31.45254 31.51067 41.52854 41.55296</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.215922 -0.232874 -0.447982 -0.406133 0.284522 -0.388857 -0.388236 0.112705 -0.354725 0.165858 -0.700808 -0.698689 0.194984 0.223646 0.230956 0.202119 0.315503 0.221680 0.209370 0.346164 0.236907 0.222535 0.221495 0.215540 0.207078 0.223164</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.215922 -0.232874 -0.132479 -0.059970 0.284522 0.029774 0.044839 0.112705 0.076325 0.165858 -0.019871 -0.052907</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">5.39066901e-01 -7.93377644e-01 -8.62073011e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02391919e+02 -9.43130775e+00 1.10065997e+02 3.18386986e-01 -2.96775641e+00 9.40369498e+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">-7.8457 -0.0003 -0.0001 0.0008 5.5005 13.9063 62.2147 72.7974 84.2191</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">62.1424 72.7501 84.1858 96.8847 126.8148 159.9117 174.8920 228.7790 234.4284 265.9003 285.3554 313.6546 346.3359 382.3033 469.2405 519.8003 561.8437 602.1713 609.0690 649.7720 703.4030 717.6901 733.7151 749.9800 793.4509 862.6174 892.3699 947.7079 962.3384 989.7689 1029.3599 1050.6288 1076.7662 1092.4192 1118.7536 1138.3512 1166.7073 1212.0783 1241.5900 1280.4181 1285.9329 1304.5398 1313.4431 1315.4112 1330.2077 1348.6330 1374.8421 1393.2789 1397.4894 1446.4391 1462.1070 1475.1500 1479.0753 1483.0910 1485.5568 1486.7852 1675.7476 1717.5592 2971.3318 2977.1105 2982.7670 2985.6899 2988.2710 3024.8723 3044.1892 3050.9145 3074.4564 3080.0297 3084.7099 3087.9927 3589.3084 3605.3836</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.8783 1.8697 2.5257 2.3373 3.2130 6.4389 2.3258 1.3162 1.2308 2.9578 2.1648 3.7796 4.2169 5.4495 1.1521 3.6444 3.4245 3.7796 8.7658 1.2250 5.1861 3.2318 2.7416 1.5153 1.4437 1.3935 2.2002 1.9052 2.8262 1.9927 2.4704 2.2863 1.5415 2.5649 2.8894 2.9175 2.8820 2.4035 1.2852 1.2762 1.2848 1.8497 2.3204 1.5935 1.8544 1.5633 1.6089 1.2113 1.2224 1.0807 1.0964 1.0516 1.0431 1.0416 1.0506 1.0810 8.2058 9.3835 1.0610 1.0369 1.0607 1.0600 1.0371 1.0983 1.1003 1.1004 1.1012 1.0994 1.0996 1.1005 1.0802 1.0799</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0134 0.0058 0.0105 0.0129 0.0304 0.0970 0.0419 0.0406 0.0399 0.1232 0.1039 0.2191 0.2980 0.4693 0.1495 0.5802 0.6369 0.8075 1.9159 0.3047 1.5118 0.9808 0.8696 0.5022 0.5355 0.6109 1.0323 1.0082 1.5421 1.1502 1.5422 1.4869 1.0530 1.8034 2.1307 2.2275 2.3114 2.0805 1.1673 1.2328 1.2518 1.8546 2.3585 1.6245 1.9333 1.6753 1.7918 1.3854 1.4065 1.3321 1.3809 1.3483 1.3446 1.3498 1.3661 1.4079 13.5764 16.3094 5.5191 5.4145 5.5602 5.5671 5.4564 5.9207 6.0075 6.0348 6.1325 6.1450 6.1647 6.1828 8.1991 8.2702</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.1423 0.0524 0.2026 0.3326 0.8432 3.0453 0.8684 0.6252 0.7337 2.2337 1.3841 0.2215 2.8835 12.5219 120.1942 4.3140 11.4024 5.2792 9.8755 143.8820 11.4016 32.3939 12.5366 20.9320 11.7142 1.7569 6.8647 2.4622 13.1366 12.3992 10.3776 5.5500 0.5510 7.8170 14.1295 26.8942 0.8716 53.1171 6.0661 3.4726 10.8013 75.9143 64.3699 31.5473 47.4045 0.3496 0.5664 13.5815 10.0625 0.4819 13.0722 3.6169 14.0488 12.6274 8.0724 15.2972 478.2701 382.3732 8.3061 34.2308 10.2565 72.0218 19.6877 0.4685 0.3510 9.6717 64.4461 41.5888 36.0437 36.2289 67.9265 36.8700</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.47" size="3">0.000009813 -0.000092422 -0.000006731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000022379 0.000062819 -0.000021162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000047224 0.000087258 0.000049332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000030668 -0.000004140 -0.000091988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000028355 -0.000061528 0.000032093</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.653443"
                        y3="-2.682025"
                        z3="-0.487625"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.532224"
                        y3="-0.651205"
                        z3="-1.044055"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.046894"
                        y3="-0.998736"
                        z3="1.105856"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.031657"
                        y3="0.561328"
                        z3="-0.356863"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.512085"
                        y3="0.730577"
                        z3="-0.485938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75584"
                        y3="1.858437"
                        z3="-0.83347"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.417145"
                        y3="0.247195"
                        z3="1.117112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.350383"
                        y3="-0.483261"
                        z3="-0.028813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.134806"
                        y3="-1.575319"
                        z3="-0.204982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.293704"
                        y3="1.814899"
                        z3="-0.736497"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.860323"
                        y3="-0.255727"
                        z3="-0.256702"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.744165"
                        y3="0.967306"
                        z3="-1.545121"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.793489"
                        y3="1.619049"
                        z3="0.111684"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.365473"
                        y3="2.691747"
                        z3="-0.219461"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.445014"
                        y3="2.054255"
                        z3="-1.879626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.466164"
                        y3="-0.812234"
                        z3="-2.047139"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.168202"
                        y3="-0.673815"
                        z3="1.047026"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.023865"
                        y3="-1.390318"
                        z3="-0.573518"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.415219"
                        y3="-1.473685"
                        z3="1.930098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.627503"
                        y3="1.720097"
                        z3="0.312324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.713258"
                        y3="0.968675"
                        z3="-1.309234"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.728666"
                        y3="2.746172"
                        z3="-1.140492"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.218469"
                        y3="0.62815"
                        z3="0.303202"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.08207"
                        y3="-0.088145"
                        z3="-1.327686"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.450563"
                        y3="-1.128014"
                        z3="0.076826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14N2O2/c1-3-5-8(4-2)6(11)9-7(12)10-8/h9-10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,6,8,10,5,4,3,1,2/CRV:6.3,7.3,11.1,12.1/rA:26O1O1NNCCCC3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s9;s6;s6;s7;s7;s3;s9;s9;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
