<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000197313</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.23138"
                        y3="-0.39803"
                        z3="-0.03465"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.17833"
                        y3="1.37289"
                        z3="-0.31074"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.95322"
                        y3="0.14583"
                        z3="0.04571"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.02789"
                        y3="0.44377"
                        z3="0.49349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.79462"
                        y3="-0.99748"
                        z3="0.00691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71513"
                        y3="1.09272"
                        z3="-0.16613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39224"
                        y3="-0.38045"
                        z3="-0.12088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3368"
                        y3="-1.33257"
                        z3="-0.03462"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03687"
                        y3="-0.75572"
                        z3="-0.16721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.20621"
                        y3="0.66325"
                        z3="0.20702"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-4.08834"
                        y3="0.73354"
                        z3="0.32991"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.83276"
                        y3="0.50559"
                        z3="1.58572"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.21222"
                        y3="-1.11294"
                        z3="-1.01924"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.34639"
                        y3="-1.70791"
                        z3="0.65123"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.26423"
                        y3="1.58427"
                        z3="0.72717"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.22463"
                        y3="1.5468"
                        z3="-1.06289"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.35853"
                        y3="2.3390"
                        z3="-0.0134"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.09696"
                        y3="-2.39341"
                        z3="-0.00599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.25013"
                        y3="-1.81511"
                        z3="-0.38349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.11832"
                        y3="1.44178"
                        z3="-0.55539"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.14859"
                        y3="0.11232"
                        z3="0.11605"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07604"
                        y3="1.07886"
                        z3="1.20962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</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/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/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-4838.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=000197313.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">000197313</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 10 4 6 17 9 5 11 12 8 13 14 7 15 16 8 9 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3914 1.4612 1.4939 1.4968 1.0268 1.303 1.539 1.1114 1.1112 1.4964 1.1139 1.1065 1.5088 1.1149 1.1185 1.3439 1.4783 1.088 1.1021 1.0932 1.0954 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">3 4 4 6 1 2 2 2 5 5 11 4 4 4 8 8 13 2 2 2 7 7 15 6 6 8 5 5 7 3 3 7 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 6 17 17 9 5 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 8 9 9 7 18 18 7 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">108.6274 112.7985 109.2384 108.6456 111.4783 109.0287 107.5303 113.2455 110.0141 109.6488 107.3192 111.4786 109.3618 109.9737 108.4493 110.9895 106.4359 113.2571 112.9698 105.9772 108.6576 109.0623 106.6223 122.9043 116.9877 120.1069 121.8597 115.6178 122.516 119.9407 124.1307 115.9282 110.3816 101.2401 110.3901 111.6806 111.0583 111.706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 3 3 3 6 6 6 17 17 17 4 4 4 17 17 17 1 1 2 2 2 11 11 11 12 12 12 4 4 13 13 14 14 2 2 15 15 16 16 6 6 9 9 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">3 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">9 20 21 22 5 11 12 5 11 12 7 15 16 7 15 16 7 19 8 13 14 8 13 14 8 13 14 7 18 7 18 7 18 8 9 8 9 8 9 5 18 5 18 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">179.7475 -61.549 -179.9506 61.615 -61.2434 179.5072 61.118 177.8252 58.5759 -59.8134 39.377 -84.7035 158.9029 160.6456 36.5651 -79.8284 179.7704 0.0014 51.3807 -68.536 174.9245 169.0732 49.1565 -67.3831 -73.1214 166.9619 50.4224 -22.552 158.3567 97.902 -81.1894 -145.5171 35.3916 -8.5679 171.8114 117.8335 -61.7872 -126.3099 54.0694 0.7478 179.7761 -179.6429 -0.6146 14.775 -165.4376 -164.8569 14.9306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 18012 LenC2= 3355 LenP2D= 11829.</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= 124 RedAO= T EigKep= 1.58D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 7 out of a maximum of 117</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="60">0.00268 0.00688 0.00883 0.01084 0.01182 0.01277 0.01425 0.01686 0.01920 0.02465 0.03440 0.04294 0.04653 0.04744 0.05498 0.06075 0.06650 0.07972 0.08682 0.09138 0.09401 0.09786 0.10050 0.10583 0.11919 0.12172 0.14544 0.15977 0.16006 0.16028 0.16535 0.18277 0.19285 0.21999 0.22960 0.24720 0.25496 0.27197 0.28181 0.30589 0.31346 0.31749 0.31877 0.32027 0.32206 0.32425 0.32502 0.32947 0.33298 0.33808 0.34277 0.34445 0.34454 0.34934 0.35568 0.36871 0.43198 0.49088 0.54502 0.68363</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.04157543D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134201 0.00000153 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000504 0.00000492 0.00000492</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">2.77105 2.77518 2.78926 2.78875 1.93809 2.49513 2.91992 2.08776 2.11549 2.85667 2.09660 2.09512 2.87575 2.11653 2.08874 2.59087 2.76123 2.07828 2.08400 2.08813 2.08304 2.08816 1.88640 1.98831 1.98099 1.96573 1.90900 1.89666 1.90107 1.96830 1.92426 1.89560 1.87799 1.93411 1.90840 1.92516 1.90958 1.92255 1.86259 1.93489 1.98246 1.90864 1.87818 1.90409 1.85259 2.12001 2.07276 2.09035 2.14990 2.05372 2.07955 2.10177 2.11176 2.06965 1.93569 1.82998 1.93531 1.92433 1.91292 1.92445 3.13578 -1.06527 3.14109 1.06431 -1.15247 3.03388 0.95027 2.84985 0.75302 -1.33060 0.83609 -1.28120 2.93623 3.12446 1.00717 -1.05859 3.13849 -0.00137 0.81437 -1.29195 2.94811 2.89674 0.79043 -1.25270 -1.33276 2.84411 0.80099 -0.27436 2.86058 1.83125 -1.31700 -2.40963 0.72530 -0.23562 2.91869 1.94197 -1.18691 -2.33847 0.81584 -0.02197 3.12637 3.10678 -0.02807 -0.01010 3.12981 -3.13920 0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">-0.00040 0.00004 0.00007 0.00014 0.00012 0.00004 -0.00010 0.00001 0.00004 0.00007 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00015 -0.00010 0.00002 0.00001 0.00004 -0.00001 0.00004 -0.00006 0.00000 0.00001 -0.00003 -0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 -0.00009 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">-0.00059 0.00013 0.00002 0.00023 0.00014 -0.00002 -0.00012 -0.00008 0.00011 0.00014 0.00002 -0.00002 0.00016 -0.00006 -0.00019 0.00015 -0.00006 0.00018 0.00006 0.00021 0.00000 0.00020 -0.00006 -0.00011 -0.00057 -0.00069 0.00048 0.00013 -0.00040 0.00008 -0.00013 0.00019 0.00013 0.00000 0.00029 -0.00016 -0.00013 0.00003 -0.00003 0.00028 -0.00019 -0.00011 0.00027 -0.00019 -0.00008 0.00005 -0.00001 -0.00004 -0.00025 0.00009 0.00016 -0.00007 0.00019 -0.00012 -0.00006 0.00013 -0.00008 0.00000 0.00001 0.00000 0.00036 -0.00001 -0.00006 -0.00010 0.00026 0.00058 0.00063 0.00187 0.00219 0.00225 -0.00103 -0.00146 -0.00117 -0.00257 -0.00300 -0.00271 -0.00079 0.00053 0.00070 0.00067 0.00063 0.00021 0.00018 0.00014 0.00041 0.00038 0.00034 -0.00055 -0.00053 -0.00028 -0.00026 -0.00037 -0.00035 0.00094 0.00072 0.00108 0.00086 0.00103 0.00080 -0.00023 -0.00025 -0.00001 -0.00003 0.00142 0.00013 0.00121 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">-0.00086 0.00008 0.00037 0.00047 0.00021 0.00001 -0.00036 0.00013 0.00003 0.00014 -0.00006 0.00007 -0.00020 -0.00001 0.00014 0.00009 -0.00015 -0.00010 -0.00001 -0.00008 -0.00003 -0.00008 0.00006 -0.00022 -0.00041 -0.00056 -0.00027 0.00021 0.00047 0.00006 -0.00013 -0.00061 -0.00001 0.00029 0.00018 -0.00017 -0.00007 -0.00017 -0.00008 -0.00013 0.00024 0.00024 -0.00009 -0.00046 0.00018 -0.00012 0.00010 0.00003 0.00019 0.00003 -0.00021 -0.00004 0.00006 -0.00002 -0.00015 0.00010 -0.00007 0.00011 -0.00008 0.00011 0.00099 0.00001 -0.00009 -0.00025 0.00014 -0.00010 -0.00045 0.00155 0.00131 0.00097 0.00100 0.00105 0.00050 -0.00033 -0.00028 -0.00083 -0.00109 -0.00119 -0.00139 -0.00161 -0.00152 -0.00077 -0.00098 -0.00090 -0.00122 -0.00143 -0.00135 0.00171 0.00180 0.00207 0.00217 0.00184 0.00193 -0.00088 -0.00141 -0.00072 -0.00126 -0.00079 -0.00133 -0.00060 -0.00070 -0.00006 -0.00016 -0.00046 -0.00036 -0.00099 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">-0.00145 0.00021 0.00039 0.00070 0.00035 -0.00001 -0.00048 0.00005 0.00014 0.00028 -0.00005 0.00005 -0.00004 -0.00007 -0.00005 0.00024 -0.00021 0.00008 0.00004 0.00012 -0.00003 0.00012 0.00000 -0.00032 -0.00097 -0.00125 0.00021 0.00034 0.00007 0.00014 -0.00027 -0.00042 0.00013 0.00030 0.00047 -0.00033 -0.00020 -0.00014 -0.00011 0.00017 0.00005 0.00012 0.00017 -0.00066 0.00011 -0.00005 0.00008 -0.00002 -0.00005 0.00011 -0.00006 -0.00011 0.00025 -0.00014 -0.00021 0.00023 -0.00016 0.00011 -0.00008 0.00012 0.00135 0.00001 -0.00015 -0.00034 0.00039 0.00047 0.00018 0.00342 0.00350 0.00322 -0.00003 -0.00041 -0.00066 -0.00291 -0.00329 -0.00354 -0.00188 -0.00066 -0.00069 -0.00094 -0.00089 -0.00056 -0.00080 -0.00076 -0.00081 -0.00105 -0.00101 0.00116 0.00127 0.00180 0.00191 0.00147 0.00158 0.00006 -0.00070 0.00035 -0.00040 0.00023 -0.00053 -0.00084 -0.00095 -0.00007 -0.00019 0.00096 -0.00023 0.00022 -0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">2.76960 2.77539 2.78965 2.78945 1.93844 2.49512 2.91943 2.08781 2.11563 2.85695 2.09655 2.09517 2.87571 2.11646 2.08869 2.59111 2.76102 2.07835 2.08404 2.08825 2.08301 2.08828 1.88640 1.98800 1.98002 1.96448 1.90921 1.89700 1.90114 1.96843 1.92399 1.89518 1.87812 1.93441 1.90886 1.92483 1.90938 1.92240 1.86249 1.93506 1.98251 1.90877 1.87835 1.90343 1.85270 2.11996 2.07284 2.09033 2.14985 2.05382 2.07950 2.10166 2.11201 2.06950 1.93548 1.83021 1.93516 1.92444 1.91285 1.92457 3.13713 -1.06526 3.14094 1.06396 -1.15209 3.03435 0.95045 2.85327 0.75652 -1.32738 0.83606 -1.28161 2.93556 3.12155 1.00388 -1.06213 3.13662 -0.00203 0.81367 -1.29288 2.94722 2.89618 0.78963 -1.25345 -1.33357 2.84306 0.79998 -0.27320 2.86185 1.83305 -1.31509 -2.40817 0.72688 -0.23556 2.91799 1.94232 -1.18732 -2.33824 0.81532 -0.02281 3.12542 3.10671 -0.02825 -0.00913 3.12958 -3.13898 -0.00026</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">0.000399 0.000053 0.004323 0.001342</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">-9.158520e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 10 4 6 17 9 5 11 12 8 13 14 7 15 16 8 9 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4664 1.4686 1.476 1.4757 1.0256 1.3204 1.5452 1.1048 1.1195 1.5117 1.1095 1.1087 1.5218 1.12 1.1053 1.371 1.4612 1.0998 1.1028 1.105 1.1023 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">3 4 4 6 1 2 2 2 5 5 11 4 4 4 8 8 13 2 2 2 7 7 15 6 6 8 5 5 7 3 3 7 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 6 17 17 9 5 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 8 9 9 7 18 18 7 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">108.0827 113.9219 113.5025 112.6281 109.3775 108.6706 108.9235 112.7752 110.2522 108.61 107.6012 110.8165 109.3431 110.3036 109.411 110.1537 106.7187 110.8608 113.5866 109.3573 107.6121 109.0963 106.1456 121.4676 118.7603 119.7681 123.1799 117.6693 119.1497 120.4227 120.9951 118.5821 110.907 104.8504 110.8851 110.256 109.6025 110.263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 3 3 3 6 6 6 17 17 17 4 4 4 17 17 17 1 1 2 2 2 11 11 11 12 12 12 4 4 13 13 14 14 2 2 15 15 16 16 6 6 9 9 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">3 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">9 20 21 22 5 11 12 5 11 12 7 15 16 7 15 16 7 19 8 13 14 8 13 14 8 13 14 7 18 7 18 7 18 8 9 8 9 8 9 5 18 5 18 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">179.6668 -61.0354 179.971 60.9804 -66.0319 173.8287 54.4462 163.2842 43.1449 -76.2377 47.9045 -73.4073 168.2335 179.0183 57.7064 -60.6527 179.8224 -0.0786 46.6597 -74.0231 168.9145 165.971 45.2882 -71.7742 -76.3615 162.9557 45.8933 -15.7196 163.8991 104.9229 -75.4585 -138.0619 41.5568 -13.5002 167.2284 111.2664 -68.005 -133.9843 46.7443 -1.2589 179.1278 178.0053 -1.608 -0.5786 179.3247 -179.8627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.231385"
                                 y3="-0.398027"
                                 z3="-0.034649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.178331"
                                 y3="1.372893"
                                 z3="-0.310735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.953221"
                                 y3="0.145833"
                                 z3="0.045706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.027887"
                                 y3="0.443769"
                                 z3="0.493494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.794617"
                                 y3="-0.997481"
                                 z3="0.006905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.715127"
                                 y3="1.092717"
                                 z3="-0.166132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.39224"
                                 y3="-0.380452"
                                 z3="-0.120883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.336796"
                                 y3="-1.332571"
                                 z3="-0.034623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.036867"
                                 y3="-0.755721"
                                 z3="-0.167205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.206209"
                                 y3="0.663253"
                                 z3="0.207018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.08834"
                                 y3="0.733537"
                                 z3="0.329914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.832764"
                                 y3="0.505586"
                                 z3="1.585718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.212219"
                                 y3="-1.112944"
                                 z3="-1.019238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.346394"
                                 y3="-1.707911"
                                 z3="0.651233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.264231"
                                 y3="1.584269"
                                 z3="0.727165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.224628"
                                 y3="1.546803"
                                 z3="-1.062885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.358529"
                                 y3="2.339004"
                                 z3="-0.013399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.096959"
                                 y3="-2.393414"
                                 z3="-0.005993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.250129"
                                 y3="-1.81511"
                                 z3="-0.38349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.118317"
                                 y3="1.441782"
                                 z3="-0.555387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.148593"
                                 y3="0.112321"
                                 z3="0.116052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.076041"
                                 y3="1.078863"
                                 z3="1.209615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7659739 0.5783725 0.5150941</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">1.13248 0.85918 0.96062 0.92453 0.91356 1.13877 1.32971 0.15286 0.35815 0.47862 1.15946 0.83088 0.84137 0.78031 0.90228 0.92874 1.18268 0.09999 0.13318 0.44168 1.16008 0.82990 0.92177 0.79191 0.79553 1.12711 0.88853 -0.06361 0.24131 0.29612 1.17435 0.81428 0.73109 0.63188 0.88995 0.84272 0.88825 0.17346 0.09537 0.19317 1.17425 0.81423 0.72672 0.62198 0.88400 0.88275 0.91805 0.12135 0.06786 0.18709 1.17429 0.81420 0.72984 0.66402 0.80501 0.89585 0.94504 0.08413 0.15939 0.23382 1.17437 0.81405 0.76062 0.32268 0.90553 0.91267 0.78233 -0.08847 -0.21472 0.20355 1.17438 0.81407 0.74872 0.53844 0.91053 0.93930 0.75751 0.07229 0.16751 0.26048 1.17437 0.81407 0.76888 0.52631 0.90147 0.91940 0.78414 0.09519 0.17872 0.21861 1.17437 0.81426 0.75866 0.64699 0.82497 0.84372 0.97108 0.13800 0.11989 0.19708 0.51480 0.26949 0.51513 0.29139 0.50503 0.26273 0.51208 0.28660 0.50993 0.27636 0.50771 0.24986 0.51137 0.22806 0.51981 0.24749 0.50915 0.25736 0.51644 0.25559 0.51525 0.26376 0.51652 0.25599</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0722 0.3492 1.2139</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2652</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.1388 -55.1747 -62.8799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9941 -2.6556 2.0680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2590 1.2231 -6.4821 3.9941 -2.6556 2.0680</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.1507 -0.8935 0.4966 -5.7967 14.6460 12.0431 6.5608 -0.3042 0.9187 -4.4712</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2000.4053 -359.0674 -109.7027 40.3709 3.0213 -40.8967 -0.3797 2.4790 0.1343 -433.0100 -411.6845 -88.1401 11.6085 -9.2847 2.2333</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.279503"
                                 y3="-0.439668"
                                 z3="0.020164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.176425"
                                 y3="1.34351"
                                 z3="-0.28807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.962442"
                                 y3="0.205005"
                                 z3="0.022619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.090404"
                                 y3="0.433334"
                                 z3="0.429449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.835728"
                                 y3="-1.010091"
                                 z3="-0.059597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.751079"
                                 y3="1.135596"
                                 z3="0.032829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.389287"
                                 y3="-0.340823"
                                 z3="-0.038642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.354983"
                                 y3="-1.312511"
                                 z3="-0.093237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.021829"
                                 y3="-0.719977"
                                 z3="-0.032411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.302278"
                                 y3="0.612823"
                                 z3="0.07379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.132775"
                                 y3="0.73101"
                                 z3="0.21632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.949719"
                                 y3="0.464453"
                                 z3="1.539607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.260517"
                                 y3="-1.133702"
                                 z3="-1.077044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.359085"
                                 y3="-1.735999"
                                 z3="0.594885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.461798"
                                 y3="1.506576"
                                 z3="1.049261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.127792"
                                 y3="1.695934"
                                 z3="-0.687764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.453755"
                                 y3="2.329314"
                                 z3="-0.232187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.050516"
                                 y3="-2.367277"
                                 z3="-0.158647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.280486"
                                 y3="-1.791253"
                                 z3="-0.072911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.232376"
                                 y3="1.275849"
                                 z3="-0.807408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.263441"
                                 y3="0.073184"
                                 z3="0.070065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.203208"
                                 y3="1.211711"
                                 z3="0.997132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.748206 0.000000 1.466376 4.303829 0.000000 6.442465 1.476012 5.074337 0.000000 6.142296 2.454856 4.950319 1.545154 0.000000 4.327495 1.475742 2.868676 2.474453 2.993038 0.000000 3.670592 2.468411 2.415018 2.848589 2.536421 1.521780 0.000000 4.717327 2.786965 3.649875 2.516518 1.511687 2.524642 1.371031 0.000000 2.275616 3.814730 1.320368 4.295800 3.868547 2.567218 1.461179 2.450313 0.000000 1.468564 6.529811 2.375661 7.403409 7.321392 5.080491 4.788827 5.978245 3.542454 0.000000 7.506719 2.111130 6.120937 1.104795 2.188582 3.410751 3.902247 3.462359 5.360706 8.437085 0.000000 6.475287 2.170513 5.147610 1.119470 2.178239 2.748605 3.113704 2.892571 4.432529 7.400141 1.794927 0.000000 6.667639 2.816791 5.502790 2.180381 1.109471 3.560732 3.154505 2.151955 4.427292 7.846696 2.431208 3.081811 0.000000 6.788345 3.414919 5.693298 2.192160 1.108689 3.919651 3.341792 2.160852 4.540728 8.030255 2.613052 2.429418 1.779839 0.000000 4.340996 2.180594 2.936840 2.906129 3.633005 1.120020 2.145152 3.170226 2.885950 4.944367 3.843353 2.741570 4.396029 4.372073 0.000000 4.083089 2.116803 2.663944 3.408724 3.879444 1.105315 2.153630 3.303059 2.754586 4.623702 4.217622 3.800132 4.239380 4.885142 1.778953 0.000000 6.371907 1.025595 4.907180 2.106615 3.365608 2.096259 3.380699 3.806507 4.627934 6.977389 2.361110 2.619722 3.654740 4.246227 2.507369 2.453330 0.000000 4.743070 3.879994 3.965779 3.514316 2.244715 3.520858 2.134980 1.099777 2.650311 6.130858 4.386376 3.809164 2.692446 2.509146 4.100289 4.200127 4.902291 0.000000 2.414853 4.671537 2.111690 4.930094 4.189703 3.564391 2.212027 2.678675 1.102804 3.864237 5.979035 5.057969 4.696953 4.687710 3.894933 3.810744 5.563183 2.402649 0.000000 2.129751 6.430165 2.643530 7.474139 7.466113 5.055739 4.956249 6.199050 3.858957 1.104989 8.445153 7.599298 7.875410 8.286612 5.053289 4.381992 6.793013 6.449977 4.319752 0.000000 2.049760 7.556030 3.303970 8.369324 8.172321 6.107746 5.668911 6.763900 4.316349 1.102296 9.420350 8.352762 8.685061 8.825901 5.982625 5.680934 8.045905 6.773050 4.400057 1.810927 0.000000 2.129495 6.509134 2.642757 7.356963 7.456520 5.047834 4.957237 6.201135 3.861676 1.105008 8.386259 7.212283 8.093847 8.126443 4.674606 4.672355 6.861153 6.461160 4.324938 1.805915 1.811019 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8782305 0.5616307 0.5011734</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 18012 LenC2= 3344 LenP2D= 11784.</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= 124 RedAO= T EigKep= 1.57D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">-457.810356681175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.821501194493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011144513318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.913734891000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092233696507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.683481569145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.230253321855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.950730896099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267249326954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.970860691226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020129795126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971232653253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000371962027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971281030242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048376989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971287975912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006945670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971289209455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001233543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269544808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019664647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269479340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269618321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269672912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269679827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269680055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.971269680085</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">-457.971269680082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-457.971269680</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">4.560590514773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.097526920348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.688364032645e+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=31092020.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   402653184 MDV=   372551850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551850 LenY=   372536033</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=   7750 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">-2.84108372e-02 1.37404592e-01 4.77577580e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025371999 -0.013413110 -0.001992298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751518 -0.008826660 0.009290275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021730683 0.018906235 0.000851856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005819936 0.004555948 -0.008051370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010950216 0.001041450 -0.001471037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003064154 0.011893706 -0.008695835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028397734 0.011284169 -0.001477636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017052546 -0.011344262 -0.001252713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025755691 -0.008881649 -0.000606750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003847146 -0.011340251 -0.002379883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922444 -0.001280518 0.000804839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002112268 -0.001290686 0.003574693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000937684 0.001089186 0.002475509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038865 -0.000424826 0.000713418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069566 -0.000732293 0.000029712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937604 -0.003559903 0.007282175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001951688 0.004294535 -0.003506364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845976 -0.005808404 -0.000743746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005128524 -0.000165022 0.001953250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601484 0.005837155 -0.003930196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007923394 0.004336172 0.001122305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391807 0.003829029 0.006009796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028397734</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008685963</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">-457.979817641211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979868036345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050395134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979867676969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000359376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979868376300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000699331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859225683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009150617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859027039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859300058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859344704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859354245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859354623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859354644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979859354639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-457.979859355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.557574920860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.089365506216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.649798562281e+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=31090719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   402653184 MDV=   372551850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551850 LenY=   372536033</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=   7750 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="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-18.792893 -14.037634 -13.977182 -9.933306 -9.928530 -9.920069 -9.918823 -9.913960 -9.906490 -9.898949 -0.968354 -0.827778 -0.794621 -0.718396 -0.685109 -0.612846 -0.587518 -0.566701 -0.516251 -0.458893 -0.455902 -0.444668 -0.407081 -0.399949 -0.396267 -0.390180 -0.367130 -0.363567 -0.342673 -0.332778 -0.324330 -0.316401 -0.300126 -0.286665 -0.239858 -0.222489 -0.185091 -0.163514 -0.065653 0.026688 0.029952 0.067457 0.085745 0.106190 0.109660 0.119298 0.132105 0.141807 0.149072 0.155263 0.164750 0.176939 0.185179 0.186340 0.190426 0.194504 0.203362 0.222599 0.236276 0.246577 0.252149 0.261729 0.268095 0.288199 0.300156 0.312034 0.320823 0.325669 0.356257 0.358661 0.374112 0.393300 0.394487 0.399526 0.422129 0.441054 0.459523 0.479794 0.494449 0.531200 0.551538 0.567091 0.577205 0.591911 0.623457 0.676151 0.691582 0.702444 0.749213 0.758918 0.811192 0.848583 0.882720 0.894047 0.921700 0.949361 0.956736 0.999444 1.005240 1.036109 1.053089 1.063620 1.086635 1.104547 1.120303 1.135612 1.152745 1.195857 1.240068 1.309179 1.394385 1.472137 1.484895 1.688248 22.361159 22.516538 22.554881 22.582975 22.626144 22.655723 22.739516 31.481259 31.506964 41.493902</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">29.118060 22.047736 22.049452 15.958358 15.952923 15.959472 15.957895 15.955369 15.956042 15.957147 2.460943 1.698803 2.076749 1.667103 1.521796 1.652346 1.490372 1.595886 1.621592 1.229703 1.225450 1.583426 1.053144 1.305613 1.251501 1.312521 1.457730 1.254428 1.330427 1.134114 1.701159 1.410546 1.441966 1.396056 1.525067 2.065880 1.834933 1.667042 1.717701 1.636246 2.563466 1.204354 1.905855 1.224414 1.067695 1.233795 1.219934 1.533790 1.014526 1.572388 1.213603 1.488168 1.258191 1.101352 1.343276 1.147294 1.163048 1.573341 1.068698 1.255764 1.468190 1.335306 1.282858 1.380040 1.473499 1.673722 1.594209 2.124336 1.819772 1.890839 1.948682 2.129250 1.889873 1.936065 1.649123 1.921162 1.659002 2.364376 2.687617 2.423643 1.987724 2.133694 2.427958 2.112042 2.448955 2.443566 2.191694 1.962113 2.438856 2.551321 2.568121 2.792700 2.897372 3.034395 3.040930 2.969966 2.959119 3.012969 2.923335 2.649827 2.504520 2.709592 2.630887 2.570720 2.594635 2.643870 2.687559 2.861341 2.704516 2.930387 3.065323 3.718413 3.459492 5.030860 57.412085 57.392366 57.409077 57.399148 57.399547 57.383219 57.390295 80.066730 80.072129 105.846791</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.557574920860D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT564.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-30T16:24:12.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.248493 -0.300572 0.011338 -0.434517 -0.398271 -0.505581 0.427401 -0.383240 -0.381162 -0.489014 0.215713 0.193481 0.232235 0.201324 0.213716 0.242432 0.260570 0.232700 0.233488 0.227972 0.220993 0.227486</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="33">-9.92007 -9.91882 -9.91396 -9.90649 -9.89895 -0.96835 -0.82778 -0.79462 -0.71840 -0.68511 -0.61285 -0.58752 -0.56670 -0.51625 -0.45889 -0.45590 -0.44467 -0.40708 -0.39995 -0.39627 -0.39018 -0.36713 -0.36357 -0.34267 -0.33278 -0.32433 -0.31640 -0.30013 -0.28666 -0.23986 -0.22249 -0.18509 -0.16351</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.06565 0.02669 0.02995 0.06746 0.08574 0.10619 0.10966 0.11930 0.13210 0.14181 0.14907 0.15526 0.16475 0.17694 0.18518 0.18634 0.19043 0.19450 0.20336 0.22260 0.23628 0.24658 0.25215 0.26173 0.26810 0.28820 0.30016 0.31203 0.32082 0.32567 0.35626 0.35866 0.37411 0.39330 0.39449 0.39953 0.42213 0.44105 0.45952 0.47979 0.49445 0.53120 0.55154 0.56709 0.57721 0.59191 0.62346 0.67615 0.69158 0.70244 0.74921 0.75892 0.81119 0.84858 0.88272 0.89405 0.92170 0.94936 0.95674 0.99944 1.00524 1.03611 1.05309 1.06362 1.08663 1.10455 1.12030 1.13561 1.15275 1.19586 1.24007 1.30918 1.39439 1.47214 1.48489 1.68825 22.36116 22.51654 22.55488 22.58298 22.62614 22.65572 22.73952 31.48126 31.50696 41.49390</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-18.79289 -14.03763 -13.97718 -9.93331 -9.92853 -9.92007 -9.91882 -9.91396 -9.90649 -9.89895 -0.96835 -0.82778 -0.79462 -0.71840 -0.68511 -0.61285 -0.58752 -0.56670 -0.51625 -0.45889 -0.45590 -0.44467 -0.40708 -0.39995 -0.39627 -0.39018 -0.36713 -0.36357 -0.34267 -0.33278 -0.32433 -0.31640 -0.30013 -0.28666 -0.23986 -0.22249 -0.18509 -0.16351 -0.06565 0.02669 0.02995 0.06746 0.08574 0.10619 0.10966 0.11930 0.13210 0.14181 0.14907 0.15526 0.16475 0.17694 0.18518 0.18634 0.19043 0.19450 0.20336 0.22260 0.23628 0.24658 0.25215 0.26173 0.26810 0.28820 0.30016 0.31203 0.32082 0.32567 0.35626 0.35866 0.37411 0.39330 0.39449 0.39953 0.42213 0.44105 0.45952 0.47979 0.49445 0.53120 0.55154 0.56709 0.57721 0.59191 0.62346 0.67615 0.69158 0.70244 0.74921 0.75892 0.81119 0.84858 0.88272 0.89405 0.92170 0.94936 0.95674 0.99944 1.00524 1.03611 1.05309 1.06362 1.08663 1.10455 1.12030 1.13561 1.15275 1.19586 1.24007 1.30918 1.39439 1.47214 1.48489 1.68825 22.36116 22.51654 22.55488 22.58298 22.62614 22.65572 22.73952 31.48126 31.50696 41.49390</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="124">0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11353 0.01168 0.05123 -0.01199 0.00599 0.03424 0.01727 -0.02701 -0.02858 -0.00874 0.00057 -0.01647 0.00410 -0.00705 -0.00704 -0.00984 -0.01582 -0.00564 -0.00257 0.00390 -0.03622 0.01004 -0.00428 -0.00676 0.00047 -0.01243 0.00003 0.00033 0.00020 -0.01856 -0.05461 0.00379 -0.02356 0.00067 0.00134 0.00438 0.00123 -0.00564 0.00227 0.00613 0.00692 0.00273 -0.00082 0.00011 0.00010 -0.00010 -0.00049 0.00578 -0.00749 0.00153 0.00352 -0.00324 0.00663 0.00295 0.00194 0.00928 -0.00657 0.01997 -0.00725 -0.01002 -0.00938 -0.00378 -0.00215 -0.00148 -0.00269 -0.00238 -0.00100 -0.00218 -0.00343 -0.01214 0.00442 -0.00195 -0.00410 -0.00364 0.00981 0.02366 -0.01863 -0.01274 0.00306 -0.00247 0.00162 0.00544 -0.00508 0.00141 -0.00218 -0.00349 -0.00721 -0.00752 -0.00425 0.00473 0.00112 -0.01447 -0.00315 0.00122 0.00365 0.01915 -0.00500 -0.00312 -0.00779 -0.00830 -0.01974 0.04171 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">1.13258 0.85912 0.96646 0.92856 0.89538 1.10557 1.34322 0.17684 0.35721 0.49678 1.15931 0.83110 0.82884 0.75110 0.89665 0.95171 1.20565 0.07896 0.15665 0.45915 1.16024 0.82977 0.92882 0.83414 0.77716 1.09805 0.87600 -0.02482 0.23935 0.30427 1.17434 0.81429 0.73119 0.63160 0.88641 0.84200 0.89524 0.15819 0.09183 0.19881 1.17427 0.81423 0.72749 0.62224 0.87567 0.88170 0.91848 0.12355 0.06537 0.18288 1.17428 0.81421 0.73002 0.66361 0.81486 0.89550 0.93980 0.07736 0.16142 0.22354 1.17440 0.81406 0.76172 0.32945 0.90142 0.90864 0.77734 -0.08943 -0.22377 0.20574 1.17444 0.81409 0.75038 0.55726 0.90421 0.92897 0.74238 0.07501 0.15863 0.26443 1.17440 0.81405 0.77205 0.52668 0.90364 0.92544 0.76752 0.07725 0.17364 0.22453 1.17438 0.81432 0.75463 0.65288 0.81672 0.84175 0.96893 0.13640 0.12527 0.20622 0.51701 0.26622 0.51223 0.29887 0.50731 0.25949 0.51051 0.28715 0.50857 0.28838 0.51150 0.23963 0.50678 0.22421 0.51499 0.26659 0.50829 0.25209 0.51238 0.26396 0.51220 0.26646 0.51240 0.26448</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.261720 -0.319126 -0.022973 -0.423888 -0.385869 -0.494602 0.440417 -0.369807 -0.359205 -0.491513 0.216768 0.188897 0.233196 0.202336 0.203054 0.248876 0.269001 0.218417 0.239621 0.223656 0.221345 0.223119</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">-3.61946279e-01 1.98320942e-01 3.57877892e-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">-0.9200 0.5041 0.9096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3885</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.7840 -54.8629 -63.3410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8534 -2.1111 1.1349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2119 1.1331 -7.3450 2.8534 -2.1111 1.1349</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.8853 -0.1913 -1.9558 -8.8544 18.2183 4.1031 5.0732 -0.2100 -2.0648 -2.4082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2029.5684 -354.1768 -104.2469 32.0417 5.2584 -46.6563 -7.9595 3.0715 -1.6593 -440.9230 -424.7246 -86.0169 3.3974 -0.2000 2.1079</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">-457.9798594</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.672E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.759E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6184315,0.8424208,-5.4608523,2.1214144,-1.5695574,0.8437832</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3619463 0.1983209 0.3578779</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.2795031"
                        y3="-0.43966761"
                        z3="0.02016409">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000398813 0.000102868 0.000023202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000094773 -0.000096413 -0.000209725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000376778 -0.000079392 -0.000030529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019109 -0.000078076 -0.000001279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000095094 0.000171299 0.000003320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000090063 0.000051014 0.000098387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000250702 0.000112720 0.000104603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000100196 -0.000135521 -0.000018701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000102891 -0.000043611 -0.000112911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000055422 -0.000016880 0.000018470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011819 -0.000021356 -0.000016728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007247 -0.000033146 0.000037657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013344 -0.000039853 0.000019519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007111 -0.000002433 0.000026756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001784 0.000001413 -0.000016742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016821 -0.000053064 -0.000009593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002085 0.000114645 0.000087131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000043005 -0.000007952 -0.000027955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003053 -0.000008617 0.000028372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017314 0.000025507 -0.000027298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005451 0.000009486 -0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014215 0.000027362 0.000024248</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.17642465"
                        y3="1.34350966"
                        z3="-0.28807003"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.96244235"
                        y3="0.20500463"
                        z3="0.02261879"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.09040397"
                        y3="0.43333351"
                        z3="0.429449"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83572821"
                        y3="-1.01009099"
                        z3="-0.05959659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.75107929"
                        y3="1.13559601"
                        z3="0.03282905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38928693"
                        y3="-0.34082326"
                        z3="-0.03864185"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3549826"
                        y3="-1.31251084"
                        z3="-0.0932374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02182929"
                        y3="-0.71997659"
                        z3="-0.03241132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.30227825"
                        y3="0.61282276"
                        z3="0.0737896"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-4.13277478"
                        y3="0.73100971"
                        z3="0.21631954"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.94971863"
                        y3="0.46445318"
                        z3="1.53960722"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.26051717"
                        y3="-1.13370174"
                        z3="-1.07704421"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.35908514"
                        y3="-1.73599923"
                        z3="0.59488543"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.46179838"
                        y3="1.50657639"
                        z3="1.04926139"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.12779196"
                        y3="1.6959344"
                        z3="-0.6877643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.45375545"
                        y3="2.32931414"
                        z3="-0.23218737"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.05051598"
                        y3="-2.36727655"
                        z3="-0.15864744"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.28048587"
                        y3="-1.79125311"
                        z3="-0.07291077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.23237599"
                        y3="1.27584916"
                        z3="-0.80740844"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.26344071"
                        y3="0.0731842"
                        z3="0.07006478"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.20320758"
                        y3="1.21171117"
                        z3="0.99713184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000197313</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.2795"
                        y3="-0.43967"
                        z3="0.02016"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.17643"
                        y3="1.34351"
                        z3="-0.28807"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.96244"
                        y3="0.20501"
                        z3="0.02262"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0904"
                        y3="0.43333"
                        z3="0.42945"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83573"
                        y3="-1.01009"
                        z3="-0.0596"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.75108"
                        y3="1.1356"
                        z3="0.03283"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38929"
                        y3="-0.34082"
                        z3="-0.03864"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35498"
                        y3="-1.31251"
                        z3="-0.09324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02183"
                        y3="-0.71998"
                        z3="-0.03241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.30228"
                        y3="0.61282"
                        z3="0.07379"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-4.13277"
                        y3="0.73101"
                        z3="0.21632"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.94972"
                        y3="0.46445"
                        z3="1.53961"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.26052"
                        y3="-1.1337"
                        z3="-1.07704"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.35909"
                        y3="-1.7360"
                        z3="0.59489"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4618"
                        y3="1.50658"
                        z3="1.04926"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.12779"
                        y3="1.69593"
                        z3="-0.68776"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.45376"
                        y3="2.32931"
                        z3="-0.23219"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.05052"
                        y3="-2.36728"
                        z3="-0.15865"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.28049"
                        y3="-1.79125"
                        z3="-0.07291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.23238"
                        y3="1.27585"
                        z3="-0.80741"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.26344"
                        y3="0.07318"
                        z3="0.07007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.20321"
                        y3="1.21171"
                        z3="0.99713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</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/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/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-5308.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=000197313-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000197313</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000402 0.000097 0.006860 0.001909</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.427729e-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">510.6482804682</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.279503"
                                 y3="-0.439668"
                                 z3="0.020164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.176425"
                                 y3="1.34351"
                                 z3="-0.28807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.962442"
                                 y3="0.205005"
                                 z3="0.022619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.090404"
                                 y3="0.433334"
                                 z3="0.429449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.835728"
                                 y3="-1.010091"
                                 z3="-0.059597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.751079"
                                 y3="1.135596"
                                 z3="0.032829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.389287"
                                 y3="-0.340823"
                                 z3="-0.038642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.354983"
                                 y3="-1.312511"
                                 z3="-0.093237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.021829"
                                 y3="-0.719977"
                                 z3="-0.032411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.302278"
                                 y3="0.612823"
                                 z3="0.07379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.132775"
                                 y3="0.73101"
                                 z3="0.21632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.949719"
                                 y3="0.464453"
                                 z3="1.539607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.260517"
                                 y3="-1.133702"
                                 z3="-1.077044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.359085"
                                 y3="-1.735999"
                                 z3="0.594885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.461798"
                                 y3="1.506576"
                                 z3="1.049261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.127792"
                                 y3="1.695934"
                                 z3="-0.687764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.453755"
                                 y3="2.329314"
                                 z3="-0.232187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.050516"
                                 y3="-2.367277"
                                 z3="-0.158647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.280486"
                                 y3="-1.791253"
                                 z3="-0.072911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.232376"
                                 y3="1.275849"
                                 z3="-0.807408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.263441"
                                 y3="0.073184"
                                 z3="0.070065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.203208"
                                 y3="1.211711"
                                 z3="0.997132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.748207 0.000000 1.466376 4.303829 0.000000 6.442466 1.476012 5.074337 0.000000 6.142296 2.454856 4.950318 1.545154 0.000000 4.327494 1.475742 2.868676 2.474454 2.993038 0.000000 3.670592 2.468411 2.415018 2.848589 2.536421 1.521780 0.000000 4.717327 2.786965 3.649875 2.516518 1.511686 2.524643 1.371031 0.000000 2.275616 3.814730 1.320368 4.295800 3.868546 2.567218 1.461179 2.450313 0.000000 1.468565 6.529812 2.375661 7.403408 7.321391 5.080491 4.788827 5.978245 3.542454 0.000000 7.506719 2.111130 6.120937 1.104795 2.188583 3.410752 3.902247 3.462359 5.360706 8.437085 0.000000 6.475288 2.170513 5.147610 1.119469 2.178240 2.748605 3.113704 2.892570 4.432528 7.400141 1.794927 0.000000 6.667639 2.816792 5.502790 2.180381 1.109470 3.560732 3.154504 2.151955 4.427292 7.846696 2.431209 3.081811 0.000000 6.788345 3.414919 5.693297 2.192160 1.108689 3.919651 3.341792 2.160851 4.540728 8.030255 2.613052 2.429417 1.779838 0.000000 4.340995 2.180594 2.936839 2.906129 3.633005 1.120019 2.145151 3.170226 2.885949 4.944366 3.843353 2.741571 4.396029 4.372073 0.000000 4.083089 2.116803 2.663943 3.408723 3.879444 1.105314 2.153629 3.303059 2.754586 4.623701 4.217622 3.800131 4.239380 4.885141 1.778953 0.000000 6.371906 1.025595 4.907180 2.106614 3.365608 2.096259 3.380698 3.806507 4.627934 6.977388 2.361110 2.619722 3.654740 4.246227 2.507369 2.453329 0.000000 4.743070 3.879995 3.965780 3.514317 2.244715 3.520859 2.134980 1.099777 2.650311 6.130859 4.386377 3.809164 2.692446 2.509146 4.100289 4.200127 4.902291 0.000000 2.414853 4.671538 2.111690 4.930095 4.189703 3.564391 2.212027 2.678676 1.102804 3.864237 5.979035 5.057970 4.696953 4.687710 3.894933 3.810743 5.563182 2.402650 0.000000 2.129751 6.430165 2.643530 7.474139 7.466113 5.055739 4.956248 6.199051 3.858958 1.104989 8.445154 7.599298 7.875410 8.286612 5.053288 4.381992 6.793012 6.449977 4.319752 0.000000 2.049760 7.556030 3.303971 8.369324 8.172321 6.107746 5.668911 6.763901 4.316350 1.102297 9.420350 8.352763 8.685061 8.825901 5.982625 5.680934 8.045905 6.773050 4.400057 1.810927 0.000000 2.129495 6.509135 2.642757 7.356963 7.456521 5.047835 4.957237 6.201136 3.861677 1.105008 8.386260 7.212284 8.093847 8.126443 4.674606 4.672356 6.861153 6.461161 4.324938 1.805915 1.811019 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.227268"
                                 y3="-0.524248"
                                 z3="0.025885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.196954"
                                 y3="1.339795"
                                 z3="-0.354947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.92114"
                                 y3="0.141968"
                                 z3="0.00485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.128711"
                                 y3="0.46516"
                                 z3="0.383601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.896275"
                                 y3="-0.99531"
                                 z3="-0.064173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.776507"
                                 y3="1.117296"
                                 z3="-0.022322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.439113"
                                 y3="-0.366327"
                                 z3="-0.051314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.420661"
                                 y3="-1.32303"
                                 z3="-0.083094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.965451"
                                 y3="-0.76848"
                                 z3="-0.028551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.267238"
                                 y3="0.512243"
                                 z3="0.054701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.165154"
                                 y3="0.774024"
                                 z3="0.157854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.99176"
                                 y3="0.524765"
                                 z3="1.493062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.319184"
                                 y3="-1.140079"
                                 z3="-1.079611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.434154"
                                 y3="-1.693995"
                                 z3="0.607926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.484958"
                                 y3="1.51152"
                                 z3="0.984668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.141221"
                                 y3="1.647006"
                                 z3="-0.755493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.45802"
                                 y3="2.331229"
                                 z3="-0.327583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.133576"
                                 y3="-2.384103"
                                 z3="-0.117954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.206363"
                                 y3="-1.844605"
                                 z3="-0.038249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.211761"
                                 y3="1.151607"
                                 z3="-0.844818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.219277"
                                 y3="-0.043136"
                                 z3="0.070036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.174648"
                                 y3="1.138102"
                                 z3="0.960665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8782295 0.5616308 0.5011734</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= 3570 NPrTT= 18012 LenC2= 3344 LenP2D= 11784.</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= 124 RedAO= T EigKep= 1.57D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">-457.823986010613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.825176658252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001190647639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.908686486805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083509828553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.725343631140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.183342855665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.967191304159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241847673018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979246010927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012054706768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979759722673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513711746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979857174002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097451329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979861633541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004459538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979863108381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001474840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856674556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006433825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856348904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000325652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856777732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856808346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856818633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856818983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856819022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.979856819007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-457.979856819</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">4.557575102042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.089365500214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.649798527223e+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=31090927.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66418 IEndB=       66418 NGot=   402653184 MDV=   372551642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551642 LenY=   372535825</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=   7750 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652836 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=31086337.</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= 7750 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 4.35D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 2.08D+02 4.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 5.38D-01 9.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 2.04D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 1.29D-08 1.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 9.97D-13 1.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.22D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 299 with 69 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 103.75 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">164.015 16.916 88.779 0.668 0.484 58.464</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.071 66.792 165.993 5.789 1.122 93.285</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">PT527S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-30T16:26:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-18.79289 -14.03763 -13.97718 -9.93331 -9.92853 -9.92007 -9.91882 -9.91396 -9.90649 -9.89895 -0.96835 -0.82778 -0.79462 -0.71840 -0.68511 -0.61285 -0.58752 -0.56670 -0.51625 -0.45889 -0.45590 -0.44467 -0.40708 -0.39995 -0.39627 -0.39018 -0.36713 -0.36357 -0.34267 -0.33278 -0.32433 -0.31640 -0.30013 -0.28667 -0.23986 -0.22249 -0.18509 -0.16352</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.06565 0.02669 0.02995 0.06746 0.08575 0.10619 0.10966 0.11930 0.13210 0.14181 0.14907 0.15526 0.16475 0.17694 0.18518 0.18634 0.19043 0.19450 0.20336 0.22260 0.23628 0.24658 0.25215 0.26173 0.26809 0.28819 0.30015 0.31204 0.32082 0.32567 0.35625 0.35866 0.37411 0.39330 0.39447 0.39953 0.42213 0.44105 0.45954 0.47979 0.49445 0.53120 0.55154 0.56709 0.57721 0.59191 0.62345 0.67615 0.69158 0.70244 0.74921 0.75892 0.81119 0.84858 0.88272 0.89404 0.92170 0.94936 0.95674 0.99944 1.00524 1.03611 1.05309 1.06362 1.08663 1.10455 1.12030 1.13561 1.15275 1.19586 1.24007 1.30918 1.39438 1.47213 1.48489 1.68825 22.36116 22.51654 22.55488 22.58298 22.62615 22.65572 22.73952 31.48126 31.50696 41.49390</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.261718 -0.319128 -0.022969 -0.423926 -0.385843 -0.494627 0.440453 -0.369816 -0.359227 -0.491506 0.216776 0.188904 0.233189 0.202332 0.203056 0.248883 0.269006 0.218420 0.239628 0.223653 0.221343 0.223117</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.261718 -0.050122 -0.022969 -0.018247 0.049678 -0.042689 0.440453 -0.151396 -0.119598 0.176607</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">-3.59972840e-01 2.14192289e-01 3.50720107e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.64014841e+02 1.69155441e+01 8.87793427e+01 6.67612311e-01 4.84174898e-01 5.84637782e+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">-13.5731 -10.3435 -6.2175 -0.0005 -0.0003 0.0004 57.5179 89.8908 98.4109</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">57.4899 89.8647 98.3976 150.5739 173.4945 228.4658 265.6277 285.5389 319.5857 335.1423 442.1618 492.1962 511.6088 533.9206 610.2934 713.7115 788.2152 840.4383 854.8232 887.5859 940.2520 950.6523 964.6348 990.5927 1002.0524 1056.7799 1085.0691 1112.6180 1147.5430 1167.5231 1181.9934 1196.2881 1215.5746 1249.0519 1294.8614 1319.2896 1336.7243 1367.3559 1394.7066 1419.9624 1437.9739 1446.4789 1451.0172 1463.5653 1475.4759 1475.7197 1542.5512 1650.6900 2852.0327 2860.0211 2966.2484 2977.6348 3015.9911 3030.1704 3044.2442 3056.2067 3075.2244 3098.8790 3114.8530 3484.5998</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.7492 2.1496 3.7186 1.4563 2.3967 3.1494 2.7351 3.5208 4.8294 2.0651 2.2471 2.9946 3.3068 3.7534 2.1246 2.0682 2.3898 1.5627 5.2027 2.3016 1.4930 2.5052 2.3295 2.0608 5.5428 2.0228 1.5458 1.2531 1.4559 3.5346 1.1447 1.3126 1.4085 1.2187 1.1913 1.8550 1.4189 1.7080 2.0892 1.1347 1.1046 1.0532 1.3045 1.1274 1.0525 1.1117 7.1353 6.5639 1.0720 1.0711 1.0600 1.0295 1.0987 1.0857 1.0900 1.0898 1.1049 1.0907 1.1022 1.0756</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0054 0.0102 0.0212 0.0195 0.0425 0.0969 0.1137 0.1691 0.2906 0.1367 0.2588 0.4274 0.5100 0.6304 0.4662 0.6207 0.8748 0.6503 2.2399 1.0683 0.7777 1.3340 1.2771 1.1914 3.2791 1.3310 1.0723 0.9140 1.1296 2.8387 0.9423 1.1068 1.2262 1.1202 1.1768 1.9023 1.4938 1.8815 2.3944 1.3480 1.3457 1.2983 1.6182 1.4228 1.3501 1.4264 10.0033 10.5377 5.1374 5.1619 5.4952 5.3778 5.8884 5.8733 5.9515 5.9973 6.1563 6.1709 6.3005 7.6950</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">2.9286 1.1099 0.9561 2.2209 5.6728 3.5598 5.4060 12.3459 1.0439 1.3581 67.4858 15.1908 9.6100 14.4772 104.4194 15.7592 3.8575 17.2580 96.6145 0.8305 45.7167 14.6876 12.0913 33.1340 143.8899 4.4327 1.9085 0.3630 3.2125 9.5985 6.1963 2.3729 11.7297 2.8774 16.3557 2.6200 3.4056 2.6990 4.6262 1.2813 15.4106 11.3809 3.6109 3.1212 26.8136 7.7041 0.5177 16.4712 53.1711 149.2631 39.4960 104.3556 39.6998 18.4268 56.4641 12.8262 51.3270 30.3222 23.8116 0.1798</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006564 -0.000001985 -0.000028846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000015910 -0.000055277 -0.000007883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006021 0.000115008 0.000085268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000036071 -0.000006953 -0.000024747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004786 -0.000007221 0.000031080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000022063 0.000025763 -0.000027363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005637 0.000008436 0.000001864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000011298 0.000030539 0.000026612</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.176425"
                        y3="1.34351"
                        z3="-0.28807"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.962442"
                        y3="0.205005"
                        z3="0.022619"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.090404"
                        y3="0.433334"
                        z3="0.429449"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.835728"
                        y3="-1.010091"
                        z3="-0.059597"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.751079"
                        y3="1.135596"
                        z3="0.032829"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.389287"
                        y3="-0.340823"
                        z3="-0.038642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.354983"
                        y3="-1.312511"
                        z3="-0.093237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.021829"
                        y3="-0.719977"
                        z3="-0.032411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.302278"
                        y3="0.612823"
                        z3="0.07379"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-4.132775"
                        y3="0.73101"
                        z3="0.21632"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.949719"
                        y3="0.464453"
                        z3="1.539607"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.260517"
                        y3="-1.133702"
                        z3="-1.077044"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.359085"
                        y3="-1.735999"
                        z3="0.594885"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.461798"
                        y3="1.506576"
                        z3="1.049261"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.127792"
                        y3="1.695934"
                        z3="-0.687764"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.453755"
                        y3="2.329314"
                        z3="-0.232187"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.050516"
                        y3="-2.367277"
                        z3="-0.158647"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.280486"
                        y3="-1.791253"
                        z3="-0.072911"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.232376"
                        y3="1.275849"
                        z3="-0.807408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.263441"
                        y3="0.073184"
                        z3="0.070065"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.203208"
                        y3="1.211711"
                        z3="0.997132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,5,8,4,6,9,7,2,3,1/CRV:3.3,6.3,7.3,9.2/rA:22ONN2CCCC3C3C3CHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s6;s5s7;s3s7;s1;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
