<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103673</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.8149"
                        y3="-0.5012"
                        z3="-0.0027"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.1001"
                        y3="-0.0987"
                        z3="0.0021"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.2403"
                        y3="-0.1244"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5207"
                        y3="0.2758"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a5" x3="1.7231" y3="1.1712" z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3768"
                        y3="-1.2200"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3427"
                        y3="1.3712"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0037"
                        y3="-1.0198"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7165"
                        y3="-0.3381"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9600"
                        y3="0.4842"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.3857"
                        y3="2.0327"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7677"
                        y3="-2.2340"
                        z3="0.0025"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0449"
                        y3="2.3867"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6520"
                        y3="-1.8920"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.9811"
                        y3="-1.2666"
                        z3="-0.5176"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.2334"
                        y3="0.4761"
                        z3="-0.5193"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.0887"
                        y3="-0.3910"
                        z3="1.0277"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3070"
                        y3="1.5356"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2542"
                        y3="0.6311"
                        z3="0.6965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.6985"
                        y3="-0.8853"
                        z3="0.2464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</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/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/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-25682.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=000103673.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103673</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 10 19 20 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3468 1.3046 1.0191 1.0181 1.395 1.395 1.4916 1.3948 1.3949 1.4543 1.3948 1.0868 1.3949 1.0867 1.087 1.0868 1.0954 1.0952 1.0945 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 1 1 19 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 16 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">10 19 20 20 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 4 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">113.5536 111.1466 109.3201 107.5125 119.9947 119.9989 120.0064 120.0005 120.0066 119.9929 120.0057 120.6734 119.3207 119.992 120.6746 119.3333 120.0014 120.8636 119.135 120.0056 121.6227 118.3716 111.1435 111.1471 110.0662 106.9936 108.693 108.6966 122.705 120.7913 116.5035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">10 10 2 2 1 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 3 3 11 11 3 3 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">2 2 10 10 19 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">19 20 4 18 20 7 11 7 11 8 12 8 12 15 16 17 15 16 17 5 13 5 13 6 14 6 14 1 18 1 18 4 13 4 13 4 14 4 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-46.6023 -165.1247 179.8064 -0.3512 -119.6054 0.0047 179.8969 179.9639 -0.1439 -0.0047 -179.8964 -179.9639 0.1444 -149.5506 -30.4999 89.9782 30.4086 149.4593 -90.0627 0.0047 -179.9687 179.986 0.0126 -0.0047 179.9682 -179.986 -0.013 179.8541 0.0053 -0.1647 179.9865 -0.0047 179.9691 -179.8984 0.0755 0.0047 -179.9691 179.8979 -0.0759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3070 LenP2D= 11033.</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= 120 RedAO= T EigKep= 7.26D-04 NBF= 120</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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 8 out of a maximum of 100</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="54">0.00422 0.00904 0.01342 0.01626 0.01916 0.02143 0.02152 0.02155 0.02156 0.02156 0.02157 0.02158 0.02344 0.02511 0.04120 0.07179 0.07264 0.15545 0.15995 0.16000 0.16000 0.16000 0.16000 0.16009 0.16047 0.16272 0.16743 0.22003 0.22137 0.22961 0.23825 0.24942 0.24992 0.32831 0.33140 0.34087 0.34208 0.34258 0.34989 0.35171 0.35184 0.35192 0.36592 0.38859 0.42136 0.42698 0.44399 0.44670 0.45987 0.46467 0.46486 0.48802 0.52662 0.69746</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.13960795D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00275050 0.00000746 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00042072 0.00042066 0.00042066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.58074 2.49672 1.93952 1.91625 2.67953 2.68847 2.87031 2.68738 2.69279 2.77290 2.66633 2.07327 2.65844 2.07377 2.07453 2.06883 2.08754 2.08716 2.09372 2.09777 2.08231 2.15455 2.03078 2.09757 2.05563 2.11541 2.11198 2.06117 2.08646 2.13555 2.11417 2.08312 2.08589 2.12018 2.07889 2.08412 2.11048 2.08478 2.08791 2.10472 2.06834 2.11012 1.94638 1.94728 1.94019 1.88441 1.87000 1.87189 2.12326 2.12049 2.03943 -0.01904 -3.13518 -3.14059 0.00303 -3.11522 0.00578 -3.13465 -3.11684 0.02591 -0.00609 3.13422 3.11657 -0.02630 -2.59758 -0.48872 1.59994 0.56359 2.67245 -1.52208 -0.00098 3.13612 -3.13902 -0.00191 0.00069 -3.13643 3.13862 0.00150 -3.13431 0.00534 0.01099 -3.13254 -0.00235 -3.13944 3.13809 0.00099 0.00293 3.13994 -3.13738 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00018 -0.00012 -0.00026 -0.00034 0.00004 0.00005 -0.00006 0.00007 0.00006 0.00000 -0.00013 0.00004 -0.00018 0.00005 0.00003 0.00004 0.00004 0.00002 0.00004 -0.00005 -0.00102 -0.00011 -0.00025 0.00035 0.00000 0.00001 0.00000 0.00001 -0.00011 0.00010 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00007 0.00009 -0.00004 -0.00005 0.00000 0.00008 0.00000 0.00002 -0.00030 0.00031 -0.00001 0.00018 0.00011 0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00003 0.00002 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">-0.00111 0.00020 -0.00065 -0.00068 -0.00008 -0.00006 -0.00019 -0.00002 0.00000 -0.00007 -0.00015 -0.00004 -0.00024 -0.00002 -0.00002 -0.00002 -0.00009 -0.00009 -0.00002 -0.00009 -0.00006 0.00134 0.00241 0.00325 -0.00010 0.00011 -0.00001 -0.00012 -0.00004 0.00016 0.00004 -0.00011 0.00007 0.00009 -0.00018 0.00009 0.00005 -0.00011 0.00006 0.00003 -0.00032 0.00028 0.00010 0.00009 -0.00009 0.00015 -0.00014 -0.00012 0.00009 -0.00001 -0.00010 0.00854 0.00096 0.00097 0.00035 -0.00757 -0.00003 0.00011 0.00016 0.00030 -0.00007 -0.00013 -0.00026 -0.00031 0.00021 0.00054 0.00039 0.00041 0.00074 0.00058 -0.00016 0.00013 -0.00085 -0.00057 0.00005 0.00009 0.00077 0.00081 0.00030 0.00087 -0.00043 0.00014 0.00015 -0.00014 0.00001 -0.00028 0.00006 0.00003 0.00012 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">0.00050 -0.00008 -0.00016 -0.00026 0.00025 0.00025 0.00026 0.00024 0.00023 0.00016 0.00008 0.00014 0.00008 0.00015 0.00013 0.00013 0.00020 0.00015 0.00014 -0.00005 -0.00208 0.00062 -0.00139 0.00090 0.00000 -0.00003 0.00002 0.00010 -0.00028 0.00017 0.00001 0.00002 -0.00003 0.00002 0.00009 -0.00011 -0.00007 0.00004 0.00002 -0.00007 -0.00001 0.00009 -0.00022 -0.00024 0.00007 0.00026 0.00001 0.00015 -0.00099 0.00113 -0.00014 0.00190 -0.00371 -0.00113 -0.00393 -0.00579 0.00010 -0.00001 0.00003 -0.00008 0.00022 0.00007 0.00029 0.00014 0.00432 0.00433 0.00440 0.00424 0.00425 0.00432 -0.00001 -0.00058 0.00124 0.00067 0.00033 0.00027 -0.00097 -0.00102 -0.00536 -0.00268 -0.00405 -0.00137 -0.00021 0.00037 -0.00010 0.00048 -0.00044 -0.00038 -0.00029 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">-0.00060 0.00012 -0.00081 -0.00094 0.00017 0.00019 0.00007 0.00022 0.00023 0.00008 -0.00006 0.00011 -0.00015 0.00013 0.00010 0.00011 0.00012 0.00006 0.00012 -0.00013 -0.00214 -0.00035 -0.00128 0.00184 -0.00009 0.00008 0.00001 -0.00002 -0.00032 0.00033 0.00005 -0.00009 0.00004 0.00011 -0.00009 -0.00002 -0.00001 -0.00007 0.00008 -0.00004 -0.00033 0.00037 -0.00012 -0.00015 -0.00002 0.00041 -0.00013 0.00002 -0.00089 0.00113 -0.00023 0.01035 -0.00266 -0.00017 -0.00358 -0.01346 0.00007 0.00010 0.00019 0.00022 0.00015 -0.00006 0.00003 -0.00018 0.00453 0.00487 0.00478 0.00465 0.00499 0.00490 -0.00016 -0.00045 0.00039 0.00010 0.00038 0.00036 -0.00019 -0.00021 -0.00506 -0.00180 -0.00448 -0.00122 -0.00006 0.00023 -0.00009 0.00020 -0.00038 -0.00036 -0.00017 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.58014 2.49684 1.93871 1.91531 2.67969 2.68866 2.87038 2.68760 2.69302 2.77298 2.66627 2.07338 2.65829 2.07390 2.07463 2.06893 2.08765 2.08722 2.09384 2.09764 2.08017 2.15420 2.02950 2.09942 2.05554 2.11549 2.11199 2.06116 2.08614 2.13588 2.11422 2.08303 2.08593 2.12029 2.07880 2.08410 2.11047 2.08471 2.08799 2.10467 2.06801 2.11050 1.94626 1.94713 1.94017 1.88482 1.86987 1.87191 2.12237 2.12162 2.03920 -0.00869 -3.13785 -3.14076 -0.00055 -3.12868 0.00585 -3.13455 -3.11666 0.02613 -0.00595 3.13416 3.11660 -0.02647 -2.59305 -0.48385 1.60472 0.56824 2.67744 -1.51717 -0.00114 3.13567 -3.13863 -0.00181 0.00107 -3.13607 3.13843 0.00129 -3.13937 0.00354 0.00651 -3.13376 -0.00241 -3.13921 3.13799 0.00119 0.00255 3.13958 -3.13755 -0.00052</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">0.001023 0.000144 0.009679 0.002750</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.048253e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 10 19 20 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3657 1.3212 1.0263 1.014 1.4179 1.4227 1.5189 1.4221 1.425 1.4674 1.411 1.0971 1.4068 1.0974 1.0978 1.0948 1.1047 1.1045 1.1079 1.1101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 1 1 19 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 16 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">10 19 20 20 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 4 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">119.3077 123.4467 116.3553 120.1819 117.779 121.2043 121.0076 118.0966 119.5453 122.3577 121.1332 119.3541 119.5126 121.4771 119.1118 119.4111 120.9218 119.4491 119.6286 120.5913 118.5069 120.9012 111.5194 111.5708 111.1647 107.9689 107.1431 107.2511 121.654 121.4953 116.8506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">10 10 2 2 1 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 3 3 11 11 3 3 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">2 2 10 10 19 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">19 20 4 18 20 7 11 7 11 8 12 8 12 15 16 17 15 16 17 5 13 5 13 6 14 6 14 1 18 1 18 4 13 4 13 4 14 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-1.0908 -179.6329 -179.9428 0.1738 -178.4888 0.3312 -179.6023 -178.582 1.4845 -0.349 179.5777 178.5664 -1.5068 -148.8303 -28.0016 91.6697 32.2916 153.1203 -87.2085 -0.0561 179.6867 -179.8525 -0.1097 0.0395 -179.7042 179.8298 0.0861 -179.5827 0.3058 0.6299 -179.4815 -0.1344 -179.8767 179.799 0.0567 0.1679 179.9054 -179.7586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="N"
                                 id="a1"
                                 x3="-2.8149"
                                 y3="-0.5012"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.1001"
                                 y3="-0.0987"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.2403"
                                 y3="-0.1244"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5207"
                                 y3="0.2758"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.7231" y3="1.1712" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3768"
                                 y3="-1.2200"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3427"
                                 y3="1.3712"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0037"
                                 y3="-1.0198"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.7165"
                                 y3="-0.3381"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9600"
                                 y3="0.4842"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.3857"
                                 y3="2.0327"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.7677"
                                 y3="-2.2340"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.0449"
                                 y3="2.3867"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.6520"
                                 y3="-1.8920"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.9811"
                                 y3="-1.2666"
                                 z3="-0.5176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.2334"
                                 y3="0.4761"
                                 z3="-0.5193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.0887"
                                 y3="-0.3910"
                                 z3="1.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3070"
                                 y3="1.5356"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2542"
                                 y3="0.6311"
                                 z3="0.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.6985"
                                 y3="-0.8853"
                                 z3="0.2464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/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">4.8346734 0.6405083 0.5682851</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.06148 -0.02846 0.01514 0.06919 0.10127 0.10641 0.11128 0.12290 0.13459 0.14683 0.15214 0.16093 0.17186 0.17324 0.18875 0.19605 0.22429 0.24190 0.25050 0.25831 0.27231 0.28121 0.28657 0.31427 0.33296 0.33815 0.35121 0.36653 0.37207 0.37869 0.39641 0.40728 0.41232 0.41315 0.42512 0.43109 0.44217 0.44529 0.46673 0.48413 0.48951 0.51592 0.52652 0.53778 0.57056 0.59350 0.61473 0.64092 0.67240 0.67969 0.69403 0.71659 0.77167 0.77825 0.86314 0.90250 0.91436 0.93404 0.96265 0.97047 0.97955 1.02016 1.04294 1.05468 1.09616 1.10841 1.15433 1.19902 1.25461 1.27501 1.28941 1.39211 1.47447 1.48522 22.30367 22.53168 22.58765 22.59831 22.65862 22.69788 22.73900 22.81964 31.39790 31.52608</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="120">O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </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="120">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="120">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="120">1.15982 0.83023 0.89846 0.74397 0.86721 1.16712 0.86015 -0.04810 0.28567 0.27575 1.15936 0.83097 0.85674 0.76735 0.90892 1.00227 1.16100 0.13962 0.20453 0.46487 1.17437 0.81403 0.76138 0.34033 0.91385 0.92885 0.75899 -0.12938 -0.23536 0.20420 1.17431 0.81394 0.76102 0.36816 0.91496 0.93595 0.78684 -0.12917 -0.30308 0.20219 1.17435 0.81403 0.75138 0.53010 0.93200 0.93212 0.77278 0.12783 0.12952 0.24708 1.17435 0.81401 0.75142 0.53623 0.93156 0.93647 0.76684 0.07288 0.17188 0.25105 1.17434 0.81401 0.75216 0.53104 0.93372 0.93685 0.76528 0.10232 0.14550 0.25454 1.17434 0.81399 0.75327 0.54139 0.94105 0.94214 0.75037 0.09863 0.13473 0.22436 1.17415 0.81429 0.72577 0.71451 0.88723 0.93771 0.92983 0.14898 0.24693 0.23268 1.17433 0.81407 0.76288 0.51246 0.91705 0.89395 0.80839 0.07852 0.20341 0.24631 0.52106 0.24259 0.52112 0.24169 0.52066 0.24980 0.51680 0.21415 0.51406 0.26117 0.51414 0.26215 0.51213 0.25187 0.51490 0.28645 0.50904 0.22419 0.50707 0.19735</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4703 0.9381 1.7121</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0081</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.0894 -54.0100 -63.2015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7521 -7.6102 0.3840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0109 0.0903 -9.1012 -1.7521 -7.6102 0.3840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.6742 1.7579 0.0582 -1.5020 -3.2663 34.1958 -2.4438 -0.7037 -0.5594 -1.7520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1806.9423 -323.9590 -76.0591 61.1214 -149.5370 5.1405 0.3595 6.1469 -0.3296 -379.1244 -375.0634 -79.1913 5.9435 -3.7063 0.8965</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="N"
                                 id="a1"
                                 x3="-2.856362"
                                 y3="-0.472308"
                                 z3="0.142557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.191872"
                                 y3="-0.189674"
                                 z3="0.182374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.30503"
                                 y3="-0.128589"
                                 z3="-0.027454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.539703"
                                 y3="0.276317"
                                 z3="0.06402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.753329"
                                 y3="1.177487"
                                 z3="-0.008531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.404011"
                                 y3="-1.229358"
                                 z3="-0.005483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.357635"
                                 y3="1.379252"
                                 z3="0.037755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.011121"
                                 y3="-1.037678"
                                 z3="0.041023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.807924"
                                 y3="-0.347825"
                                 z3="-0.045128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.985824"
                                 y3="0.520978"
                                 z3="0.10879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.424377"
                                 y3="2.045161"
                                 z3="-0.031401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.807157"
                                 y3="-2.249799"
                                 z3="-0.026562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.042885"
                                 y3="2.401308"
                                 z3="0.049476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.673738"
                                 y3="-1.891657"
                                 z3="0.056057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.076389"
                                 y3="-1.27098"
                                 z3="-0.589208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.33574"
                                 y3="0.495795"
                                 z3="-0.524274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.209999"
                                 y3="-0.44583"
                                 z3="0.982627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.31503"
                                 y3="1.581116"
                                 z3="0.114905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.567609"
                                 y3="0.765179"
                                 z3="0.204079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.819689"
                                 y3="-0.985396"
                                 z3="0.213079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 1.365670 0.000000 5.175617 6.500577 0.000000 2.435880 3.683679 2.874861 0.000000 4.898356 6.103359 1.417945 2.464826 0.000000 4.329644 5.694747 1.422677 2.459657 2.432064 0.000000 3.710664 4.814609 2.463775 1.422101 1.410962 2.810982 0.000000 2.924450 4.290017 2.468431 1.424963 2.818635 1.406786 2.441646 0.000000 6.668090 8.004592 1.518903 4.393555 2.559155 2.560755 3.859295 3.859926 0.000000 1.321209 2.318855 4.341881 1.467354 3.798161 3.816768 2.496694 2.534125 5.860548 0.000000 5.852701 6.986769 2.177027 3.453069 1.097127 3.429911 2.172474 3.915731 2.764194 4.668261 0.000000 4.993644 6.346347 2.178855 3.449235 3.427756 1.097393 3.908358 2.167845 2.760601 4.699174 4.339086 0.000000 4.022684 4.893358 3.452391 2.182344 2.174278 3.908742 1.097794 3.439421 4.732379 2.704473 2.494146 5.006120 0.000000 2.604972 3.910239 3.462432 2.172128 3.913370 2.181620 3.429709 1.094777 4.741196 2.746845 5.010439 2.507973 4.339074 0.000000 7.016865 8.374289 2.181362 4.912143 3.424732 2.735704 4.609333 4.120440 1.104677 6.359933 3.746609 2.534576 5.555361 4.833768 0.000000 7.287538 8.584252 2.181850 4.915710 2.720210 3.440978 4.113599 4.623140 1.104475 6.353233 2.509336 3.765599 4.809628 5.579567 1.786888 0.000000 7.116170 8.443783 2.179407 4.891320 3.106893 3.076337 4.366282 4.343672 1.107949 6.331393 3.228271 3.169609 5.202306 5.176856 1.780277 1.781353 0.000000 2.123760 2.581238 4.928317 2.203832 4.090195 4.663102 2.681387 3.503501 6.421603 1.110093 4.764318 5.629241 2.416534 3.841543 7.034235 6.768989 6.887485 0.000000 2.112706 1.026350 6.934378 4.059880 6.337938 6.299392 4.966163 4.923581 8.452836 2.595059 7.112080 7.055561 4.813933 4.716240 8.915939 8.937152 8.894891 2.397461 0.000000 2.030489 1.014036 7.180083 4.464573 6.923274 6.232313 5.694469 4.834155 8.654990 3.211048 7.856242 6.750646 5.857848 4.246748 8.936746 9.303735 9.078469 3.587470 1.768654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.7469852 0.6119805 0.5439706</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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3240 NPrTT= 16530 LenC2= 3058 LenP2D= 10928.</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= 120 RedAO= T EigKep= 7.96D-04 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-419.562202599055</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.617850661845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055648062790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.698065684620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080215022775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.397722652261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.300343032359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.699106299447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301383647186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737196897438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038090597991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737455261432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258363994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737528913687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073652255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737546475561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017561874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737564878509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018402948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737564006442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000872066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737565075323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001068881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737565072553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737565085825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737565086422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737565086492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.737565086492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-419.737565086</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.183417493660e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.925653932517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.130247710027e+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=27399413.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63230 IEndB=       63230 NGot=   402653184 MDV=   376232525</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   376232525 LenY=   376217684</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=   7260 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.85039969e-01 3.69073979e-01 6.73573247e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039517145 -0.014218572 -0.012817660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047634101 -0.006763088 0.017696539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016918513 -0.000154638 -0.002547650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024666420 -0.000441320 -0.000762332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003180207 0.009550083 0.000241950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009721848 -0.007087111 0.000150068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005509673 0.012689222 0.001057861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009702800 -0.020737488 0.000810266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007733129 -0.000951528 -0.003558085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015645554 0.010580284 0.001485085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005472712 0.003865010 -0.000462744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004099724 -0.005366228 -0.000449848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004708072 0.005648382 -0.000233419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007848535 -0.000305613 -0.000080622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002755744 -0.005866035 -0.000404949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004420896 0.004912956 -0.000449235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430518 -0.001009760 0.006278453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983939 0.002218835 0.000789107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010595974 0.019942702 -0.000241933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008867313 -0.006506095 -0.006500849</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047634101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011480466</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">-419.755501054551</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755665958692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164904141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755657343096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008615595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755670211267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012868171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755671072946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000861679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646413911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024659035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646437535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646488932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646534214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646545372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646546534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646546551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755646546551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-419.755646547</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.176067031714e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.908538714325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.050115112399e+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=27397283.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63230 IEndB=       63230 NGot=   402653184 MDV=   376232525</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   376232525 LenY=   376217684</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=   7260 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="120">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="120">O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="120">-14.030725 -14.030559 -9.919199 -9.905933 -9.905527 -9.896030 -9.893895 -9.892724 -9.890164 -9.885932 -0.914503 -0.772553 -0.738759 -0.688008 -0.662628 -0.620805 -0.558204 -0.539121 -0.512665 -0.485151 -0.459080 -0.428060 -0.396477 -0.389304 -0.365467 -0.360395 -0.355144 -0.348388 -0.330055 -0.304542 -0.297295 -0.284856 -0.231181 -0.221467 -0.215183 -0.167825 -0.056304 -0.026485 0.018790 0.054166 0.100953 0.103160 0.110151 0.115679 0.129488 0.141038 0.146527 0.162749 0.169454 0.174251 0.186278 0.194791 0.220447 0.232668 0.241044 0.254713 0.271018 0.280159 0.282499 0.310900 0.331484 0.340747 0.352579 0.362255 0.364036 0.374075 0.397291 0.402494 0.408397 0.413682 0.419561 0.421771 0.437950 0.444834 0.454549 0.471769 0.479042 0.493039 0.515977 0.538590 0.558497 0.591650 0.608094 0.639766 0.650894 0.676658 0.690563 0.752142 0.758674 0.789299 0.854446 0.892773 0.901931 0.940066 0.966377 0.978812 1.012573 1.038616 1.054584 1.077194 1.088715 1.098866 1.151204 1.169390 1.218999 1.253047 1.278737 1.362872 1.463877 1.473835 22.304035 22.529237 22.584685 22.596158 22.648874 22.679122 22.725662 22.795266 31.371887 31.500862</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="120">22.049057 22.047872 15.954405 15.955083 15.956880 15.954912 15.955112 15.955010 15.954656 15.956251 2.050708 1.538288 1.826732 1.625751 1.600555 1.533849 1.649812 1.415056 1.461805 1.319638 1.433628 1.205699 1.369425 1.305693 0.926755 1.191098 1.384023 1.310754 1.188527 1.081723 1.513533 1.360316 1.253425 1.820467 1.127728 1.569122 1.674787 1.359988 1.609305 1.387822 1.198593 1.205858 1.301187 1.470534 1.345183 1.466786 1.074506 1.263776 1.212368 1.151996 1.172972 0.994166 1.446512 1.181933 1.335111 1.407714 1.263591 1.173502 1.455952 1.296400 1.405894 1.296820 1.295180 2.171896 1.963196 1.934015 1.948159 1.668228 2.174371 1.602635 1.755100 1.803933 2.139706 1.533700 2.439323 2.172906 2.424313 1.785133 1.631938 2.169372 2.199808 2.006722 2.327311 3.125611 2.665984 2.026683 2.737597 2.230985 2.334154 2.433660 2.609341 3.055238 3.131444 2.949707 3.119057 2.981503 3.066112 2.772270 2.955755 2.477908 2.676383 2.727448 2.737750 2.901775 2.660999 2.867287 2.573966 2.796019 3.248138 3.322774 57.412473 57.414103 57.408058 57.406323 57.392367 57.384618 57.397689 57.381083 80.090965 80.051639</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.176067031714D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT580.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T12:20:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.040258 -0.495628 0.468749 0.474884 -0.411189 -0.406687 -0.409769 -0.374271 -0.812074 -0.411369 0.236349 0.237195 0.229540 0.269049 0.224772 0.223709 0.235997 0.198650 0.266770 0.295582</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="31">-9.89603 -9.89390 -9.89272 -9.89016 -9.88593 -0.91450 -0.77255 -0.73876 -0.68801 -0.66263 -0.62081 -0.55820 -0.53912 -0.51266 -0.48515 -0.45908 -0.42806 -0.39648 -0.38930 -0.36547 -0.36039 -0.35514 -0.34839 -0.33006 -0.30454 -0.29729 -0.28486 -0.23118 -0.22147 -0.21518 -0.16783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.05630 -0.02649 0.01879 0.05417 0.10095 0.10316 0.11015 0.11568 0.12949 0.14104 0.14653 0.16275 0.16945 0.17425 0.18628 0.19479 0.22045 0.23267 0.24104 0.25471 0.27102 0.28016 0.28250 0.31090 0.33148 0.34075 0.35258 0.36226 0.36404 0.37408 0.39729 0.40249 0.40840 0.41368 0.41956 0.42177 0.43795 0.44483 0.45455 0.47177 0.47904 0.49304 0.51598 0.53859 0.55850 0.59165 0.60809 0.63977 0.65089 0.67666 0.69056 0.75214 0.75867 0.78930 0.85445 0.89277 0.90193 0.94007 0.96638 0.97881 1.01257 1.03862 1.05458 1.07719 1.08871 1.09887 1.15120 1.16939 1.21900 1.25305 1.27874 1.36287 1.46388 1.47384 22.30404 22.52924 22.58468 22.59616 22.64887 22.67912 22.72566 22.79527 31.37189 31.50086</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="120">O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="120">-14.03073 -14.03056 -9.91920 -9.90593 -9.90553 -9.89603 -9.89390 -9.89272 -9.89016 -9.88593 -0.91450 -0.77255 -0.73876 -0.68801 -0.66263 -0.62081 -0.55820 -0.53912 -0.51266 -0.48515 -0.45908 -0.42806 -0.39648 -0.38930 -0.36547 -0.36039 -0.35514 -0.34839 -0.33006 -0.30454 -0.29729 -0.28486 -0.23118 -0.22147 -0.21518 -0.16783 -0.05630 -0.02649 0.01879 0.05417 0.10095 0.10316 0.11015 0.11568 0.12949 0.14104 0.14653 0.16275 0.16945 0.17425 0.18628 0.19479 0.22045 0.23267 0.24104 0.25471 0.27102 0.28016 0.28250 0.31090 0.33148 0.34075 0.35258 0.36226 0.36404 0.37408 0.39729 0.40249 0.40840 0.41368 0.41956 0.42177 0.43795 0.44483 0.45455 0.47177 0.47904 0.49304 0.51598 0.53859 0.55850 0.59165 0.60809 0.63977 0.65089 0.67666 0.69056 0.75214 0.75867 0.78930 0.85445 0.89277 0.90193 0.94007 0.96638 0.97881 1.01257 1.03862 1.05458 1.07719 1.08871 1.09887 1.15120 1.16939 1.21900 1.25305 1.27874 1.36287 1.46388 1.47384 22.30404 22.52924 22.58468 22.59616 22.64887 22.67912 22.72566 22.79527 31.37189 31.50086</array>
                        <matrix cols="120"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="120">0.11054 0.58265 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09638 -0.01282 0.04769 -0.03594 0.00311 0.03198 -0.03744 -0.00516 0.01182 0.00324 0.02370 0.00918 0.00696 -0.01695 -0.00051 0.00040 0.00401 -0.00027 0.00871 0.00022 0.00044 0.00912 -0.00157 0.05421 0.00021 0.00011 -0.00013 -0.00012 -0.00031 0.00957 0.01925 -0.01886 -0.01618 -0.00774 0.01717 0.05306 0.01859 0.00279 0.01521 -0.02011 -0.02068 0.02136 -0.02507 0.00443 -0.00865 0.00006 -0.00462 -0.01743 -0.00263 -0.01658 0.00154 -0.00825 -0.01080 -0.01008 0.00255 -0.01227 0.00781 0.00066 0.00041 -0.00275 0.01316 0.00410 -0.01198 0.00232 -0.01979 -0.00113 -0.03411 -0.00146 0.00161 0.02402 -0.00369 -0.00043 0.00512 -0.00332 0.00204 0.00444 0.00453 0.00845 -0.01507 -0.00767 -0.02306 -0.00602 -0.00258 0.00132 0.00972 0.00291 -0.01726 0.00799 0.00792 -0.00306 -0.00768 0.01000 -0.04398 0.01698 -0.02118 0.05770 0.02492 0.02540 0.08270 0.08864 -0.00609 -0.00788 0.00403 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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
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                               delimiter="|"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="120">1.15986 0.83025 0.89810 0.74181 0.84776 1.17131 0.85224 -0.04706 0.26093 0.27034 1.15911 0.83150 0.82582 0.71430 0.89454 0.98623 1.23834 0.15637 0.23225 0.54763 1.17443 0.81409 0.75841 0.38306 0.89705 0.91438 0.75671 -0.12607 -0.22203 0.20872 1.17438 0.81401 0.75953 0.40709 0.90234 0.92336 0.77534 -0.12325 -0.29932 0.20708 1.17439 0.81407 0.75120 0.54434 0.92219 0.92221 0.76750 0.12180 0.12017 0.25463 1.17440 0.81405 0.75114 0.54965 0.92029 0.92687 0.76310 0.05939 0.16070 0.25754 1.17438 0.81405 0.75067 0.54885 0.92104 0.92499 0.76505 0.09940 0.13963 0.26325 1.17438 0.81403 0.75197 0.55536 0.93107 0.92784 0.75239 0.10638 0.13258 0.23391 1.17420 0.81433 0.72367 0.72862 0.87467 0.93151 0.92273 0.15260 0.25172 0.23443 1.17431 0.81419 0.75777 0.50663 0.89984 0.88514 0.83136 0.05931 0.19442 0.25967 0.51679 0.25747 0.51654 0.25807 0.51623 0.26657 0.51321 0.22572 0.51005 0.26599 0.51038 0.26711 0.50705 0.25919 0.51358 0.29180 0.49376 0.22340 0.49601 0.17815</matrix>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.014463 -0.586092 0.441255 0.459438 -0.392504 -0.377109 -0.401324 -0.379926 -0.808491 -0.382630 0.225741 0.225390 0.217198 0.261067 0.223963 0.222503 0.233761 0.194619 0.282837 0.325842</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.49744656e-01 4.42564415e-01 5.84580429e-02</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0037</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1578 -0.9284 0.1570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.5720 -1.6119 -12.9601 -3.1578 -0.9284 0.1570</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.9138 2.0149 -8.9110 -6.6009 3.1277 2.6903 0.8477 -0.7913 -3.2428 -0.3694</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1628.0161 -333.1158 -80.0773 27.1861 2.7416 5.2653 0.8853 38.7343 -0.6755 -374.8031 -413.0376 -81.7997 -1.8346 5.2729 0.8149</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">-419.7556465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.677E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.564E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.8338976,-1.1984135,-9.6354842,-2.3477371,-0.6902691,0.1167336</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6497447 0.4425644 0.058458</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.85636174"
                        y3="-0.47230767"
                        z3="0.14255709">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000652656 -0.000820777 -0.000348568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000847576 0.000558374 0.000289340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000127605 -0.000011958 -0.000041933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000107596 -0.000231500 -0.000004865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000196139 0.000018534 -0.000032036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000237750 0.000097538 0.000068746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000166894 0.000054430 -0.000027496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000330270 -0.000134584 0.000014404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002123 0.000023721 -0.000056040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000696980 0.000524049 0.000270611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000032757 0.000026601 -0.000005121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025347 -0.000041362 -0.000006889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029360 0.000026167 -0.000006634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000087494 0.000019745 -0.000008065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030125 -0.000044645 -0.000013503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027960 0.000078137 0.000051612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003380 -0.000045830 0.000039257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000160447 -0.000007561 -0.000008322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000309889 -0.000158878 -0.000171797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000453859 0.000069801 -0.000002700</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.19187217"
                        y3="-0.18967415"
                        z3="0.18237437"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.30502989"
                        y3="-0.12858893"
                        z3="-0.02745382"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.53970326"
                        y3="0.27631714"
                        z3="0.06401971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.75332857"
                        y3="1.17748702"
                        z3="-0.00853074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.40401087"
                        y3="-1.22935775"
                        z3="-0.0054834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35763458"
                        y3="1.3792521"
                        z3="0.03775482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.01112087"
                        y3="-1.03767836"
                        z3="0.0410234"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.80792353"
                        y3="-0.3478251"
                        z3="-0.0451283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98582408"
                        y3="0.52097797"
                        z3="0.10878969"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.42437736"
                        y3="2.04516083"
                        z3="-0.03140129"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.80715707"
                        y3="-2.24979922"
                        z3="-0.02656223"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0428847"
                        y3="2.40130825"
                        z3="0.04947611"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6737377"
                        y3="-1.89165652"
                        z3="0.05605689"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.07638947"
                        y3="-1.27097976"
                        z3="-0.58920785"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.33573956"
                        y3="0.49579461"
                        z3="-0.5242744"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.20999941"
                        y3="-0.44582972"
                        z3="0.98262666"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.31502968"
                        y3="1.58111643"
                        z3="0.11490538"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.56760927"
                        y3="0.76517883"
                        z3="0.20407922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.81968856"
                        y3="-0.98539601"
                        z3="0.21307868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/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">000103673</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10N2)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-2.85636"
                        y3="-0.47231"
                        z3="0.14256"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.19187"
                        y3="-0.18967"
                        z3="0.18237"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.30503"
                        y3="-0.12859"
                        z3="-0.02745"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5397"
                        y3="0.27632"
                        z3="0.06402"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.75333"
                        y3="1.17749"
                        z3="-0.00853"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.40401"
                        y3="-1.22936"
                        z3="-0.00548"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35764"
                        y3="1.37925"
                        z3="0.03776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.01112"
                        y3="-1.03768"
                        z3="0.04102"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.80792"
                        y3="-0.34783"
                        z3="-0.04513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98582"
                        y3="0.52098"
                        z3="0.10879"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.42438"
                        y3="2.04516"
                        z3="-0.0314"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.80716"
                        y3="-2.2498"
                        z3="-0.02656"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.04289"
                        y3="2.40131"
                        z3="0.04948"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.67374"
                        y3="-1.89166"
                        z3="0.05606"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.07639"
                        y3="-1.27098"
                        z3="-0.58921"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.33574"
                        y3="0.4958"
                        z3="-0.52427"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.2100"
                        y3="-0.44583"
                        z3="0.98263"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.31503"
                        y3="1.58112"
                        z3="0.11491"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.56761"
                        y3="0.76518"
                        z3="0.20408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.81969"
                        y3="-0.9854"
                        z3="0.21308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</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/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/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-13300.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=000103673-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">000103673</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000852 0.000258 0.163137 0.038625</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.652304e-05</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">466.1648411229</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.856362"
                                 y3="-0.472308"
                                 z3="0.142557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.191872"
                                 y3="-0.189674"
                                 z3="0.182374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.30503"
                                 y3="-0.128589"
                                 z3="-0.027454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.539703"
                                 y3="0.276317"
                                 z3="0.06402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.753329"
                                 y3="1.177487"
                                 z3="-0.008531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.404011"
                                 y3="-1.229358"
                                 z3="-0.005483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.357635"
                                 y3="1.379252"
                                 z3="0.037755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.011121"
                                 y3="-1.037678"
                                 z3="0.041023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.807924"
                                 y3="-0.347825"
                                 z3="-0.045128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.985824"
                                 y3="0.520978"
                                 z3="0.10879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.424377"
                                 y3="2.045161"
                                 z3="-0.031401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.807157"
                                 y3="-2.249799"
                                 z3="-0.026562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.042885"
                                 y3="2.401308"
                                 z3="0.049476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.673738"
                                 y3="-1.891657"
                                 z3="0.056057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.076389"
                                 y3="-1.27098"
                                 z3="-0.589208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.33574"
                                 y3="0.495795"
                                 z3="-0.524274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.209999"
                                 y3="-0.44583"
                                 z3="0.982627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.31503"
                                 y3="1.581116"
                                 z3="0.114905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.567609"
                                 y3="0.765179"
                                 z3="0.204079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.819689"
                                 y3="-0.985396"
                                 z3="0.213079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 1.365670 0.000000 5.175617 6.500576 0.000000 2.435881 3.683679 2.874860 0.000000 4.898357 6.103359 1.417944 2.464826 0.000000 4.329644 5.694747 1.422677 2.459657 2.432064 0.000000 3.710665 4.814609 2.463774 1.422101 1.410962 2.810982 0.000000 2.924451 4.290016 2.468431 1.424963 2.818634 1.406786 2.441646 0.000000 6.668090 8.004593 1.518903 4.393555 2.559155 2.560756 3.859295 3.859926 0.000000 1.321209 2.318855 4.341881 1.467355 3.798162 3.816768 2.496694 2.534125 5.860548 0.000000 5.852702 6.986769 2.177027 3.453069 1.097127 3.429912 2.172473 3.915731 2.764195 4.668261 0.000000 4.993644 6.346347 2.178855 3.449235 3.427756 1.097393 3.908358 2.167845 2.760601 4.699173 4.339086 0.000000 4.022684 4.893357 3.452391 2.182344 2.174279 3.908742 1.097794 3.439420 4.732379 2.704472 2.494146 5.006120 0.000000 2.604972 3.910239 3.462433 2.172128 3.913371 2.181621 3.429710 1.094778 4.741197 2.746845 5.010439 2.507974 4.339074 0.000000 7.016865 8.374288 2.181361 4.912142 3.424731 2.735703 4.609332 4.120440 1.104677 6.359932 3.746610 2.534575 5.555361 4.833768 0.000000 7.287539 8.584252 2.181850 4.915710 2.720210 3.440978 4.113598 4.623141 1.104475 6.353233 2.509336 3.765599 4.809628 5.579568 1.786889 0.000000 7.116170 8.443782 2.179406 4.891319 3.106892 3.076336 4.366282 4.343671 1.107948 6.331393 3.228271 3.169608 5.202306 5.176856 1.780278 1.781353 0.000000 2.123760 2.581237 4.928317 2.203832 4.090195 4.663102 2.681388 3.503501 6.421603 1.110093 4.764318 5.629240 2.416534 3.841543 7.034235 6.768989 6.887485 0.000000 2.112706 1.026350 6.934378 4.059880 6.337938 6.299392 4.966163 4.923581 8.452836 2.595058 7.112079 7.055560 4.813933 4.716240 8.915938 8.937152 8.894891 2.397461 0.000000 2.030489 1.014037 7.180083 4.464574 6.923275 6.232313 5.694469 4.834156 8.654991 3.211048 7.856242 6.750647 5.857848 4.246749 8.936746 9.303736 9.078469 3.587470 1.768654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10N2</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="N"
                                 id="a1"
                                 x3="-2.824424"
                                 y3="-0.480179"
                                 z3="0.006468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.162026"
                                 y3="-0.204724"
                                 z3="0.006063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.337825"
                                 y3="-0.108744"
                                 z3="-0.008877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.510505"
                                 y3="0.280876"
                                 z3="-0.002973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.7788"
                                 y3="1.19435"
                                 z3="-0.007221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.442476"
                                 y3="-1.214339"
                                 z3="-0.013334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.381282"
                                 y3="1.388616"
                                 z3="-0.00292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.047809"
                                 y3="-1.030143"
                                 z3="-0.008723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.841729"
                                 y3="-0.319893"
                                 z3="0.018644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.958611"
                                 y3="0.517766"
                                 z3="-0.001722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.445563"
                                 y3="2.065615"
                                 z3="-0.010433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.851547"
                                 y3="-2.232603"
                                 z3="-0.021756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.024892"
                                 y3="2.408506"
                                 z3="-0.003774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.632598"
                                 y3="-1.887791"
                                 z3="-0.013766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.131343"
                                 y3="-1.241799"
                                 z3="-0.516635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.379139"
                                 y3="0.526372"
                                 z3="-0.444919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.213321"
                                 y3="-0.415335"
                                 z3="1.058048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.29354"
                                 y3="1.576118"
                                 z3="-0.006062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.543366"
                                 y3="0.748101"
                                 z3="0.015969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.786199"
                                 y3="-1.003802"
                                 z3="0.018363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,10,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20N2NC3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.7469853 0.6119805 0.5439706</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= 3240 NPrTT= 16530 LenC2= 3058 LenP2D= 10928.</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= 120 RedAO= T EigKep= 7.96D-04 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-419.588958704008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.632883830553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043925126545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.698107877973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065224047419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.456606708806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.241501169167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.732143300011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275536591205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755114501007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022971200996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755606084645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491583638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755656356503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050271858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755664484239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008127736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755648806847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015677392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755648149301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000657546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755648999706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000850405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755648996688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755649007819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755649008285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755649008333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.755649008337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-419.755649008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.176066981957e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.908538669726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.050114813994e+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=27397483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63430 IEndB=       63430 NGot=   402653184 MDV=   376232325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   376232325 LenY=   376217484</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=   7260 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652860 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=27391875.</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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 6.58D+02 2.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 1.74D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 7.44D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 4.36D-04 3.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 2.47D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 1.18D-12 1.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 4.92D-16 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 281 with 63 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 113.51 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">197.357 3.291 98.767 0.510 -0.027 44.417</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">395.651 30.664 206.901 0.963 -0.026 65.397</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">PT452.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T12:22:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-14.03073 -14.03056 -9.91920 -9.90593 -9.90553 -9.89603 -9.89390 -9.89272 -9.89016 -9.88593 -0.91450 -0.77255 -0.73876 -0.68801 -0.66263 -0.62080 -0.55820 -0.53912 -0.51266 -0.48515 -0.45908 -0.42806 -0.39648 -0.38930 -0.36547 -0.36040 -0.35514 -0.34839 -0.33005 -0.30454 -0.29729 -0.28486 -0.23118 -0.22147 -0.21518 -0.16783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.05631 -0.02649 0.01879 0.05416 0.10095 0.10316 0.11015 0.11568 0.12949 0.14104 0.14653 0.16275 0.16946 0.17425 0.18628 0.19479 0.22045 0.23267 0.24104 0.25472 0.27102 0.28016 0.28250 0.31090 0.33149 0.34075 0.35258 0.36226 0.36404 0.37407 0.39730 0.40250 0.40839 0.41369 0.41956 0.42177 0.43795 0.44483 0.45455 0.47177 0.47905 0.49304 0.51597 0.53859 0.55850 0.59165 0.60809 0.63976 0.65089 0.67666 0.69056 0.75214 0.75868 0.78930 0.85445 0.89277 0.90193 0.94006 0.96638 0.97881 1.01258 1.03862 1.05458 1.07720 1.08871 1.09887 1.15120 1.16939 1.21900 1.25305 1.27874 1.36287 1.46388 1.47384 22.30404 22.52924 22.58468 22.59616 22.64888 22.67912 22.72566 22.79527 31.37189 31.50086</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.014468 -0.586089 0.441289 0.459443 -0.392553 -0.377105 -0.401310 -0.379941 -0.808475 -0.382635 0.225752 0.225394 0.217197 0.261064 0.223956 0.222495 0.233752 0.194620 0.282836 0.325842</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">N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.014468 0.022589 0.441289 0.459443 -0.166801 -0.151711 -0.184113 -0.118877 -0.128271 -0.188015</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">-6.53597670e-01 4.39083511e-01 3.86646064e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97357449e+02 3.29145725e+00 9.87669533e+01 5.09961987e-01 -2.67496700e-02 4.44170103e+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">-39.7377 -4.5925 -0.0008 0.0002 0.0005 4.6638 9.5866 76.6288 130.7830</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">-38.2262 76.6224 130.7790 150.7930 208.8783 316.2732 341.2609 341.5370 358.0648 408.9371 424.9026 519.3419 544.5114 576.5821 636.6012 725.8811 771.1551 824.2257 852.2153 857.2921 909.1988 956.3660 983.4921 985.3029 1008.8201 1045.1379 1096.7823 1127.7316 1176.8535 1188.6560 1222.9556 1241.6339 1309.4920 1361.5703 1395.2845 1402.0964 1413.3415 1471.1480 1472.1718 1510.1977 1566.8238 1589.0159 1623.0401 1653.7673 2964.8360 2970.7075 3051.1234 3081.2257 3107.6944 3117.7988 3133.6354 3158.5843 3427.6135 3680.8897</array>
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               <property>
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