<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270515</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.5547"
                        y3="1.21814"
                        z3="-0.19396"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.00025"
                        y3="0.06873"
                        z3="-0.46609"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6054"
                        y3="0.1815"
                        z3="0.27834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.23094"
                        y3="-0.11476"
                        z3="-0.10627"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.0565"
                        y3="0.29794"
                        z3="0.66358"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.15591"
                        y3="1.27229"
                        z3="0.00463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01782"
                        y3="-1.14703"
                        z3="0.14444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2968"
                        y3="-1.29138"
                        z3="-0.08772"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.97518"
                        y3="-0.22091"
                        z3="-0.92495"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.8080"
                        y3="-0.1015"
                        z3="0.8544"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.29976"
                        y3="-0.43032"
                        z3="1.47166"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.2767"
                        y3="1.30104"
                        z3="1.09485"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.25439"
                        y3="2.28765"
                        z3="-0.01598"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.69137"
                        y3="-2.00023"
                        z3="0.20709"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.88234"
                        y3="1.78107"
                        z3="-0.97949"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.76243"
                        y3="-2.25803"
                        z3="-0.25333"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.81168"
                        y3="0.72269"
                        z3="-1.2206"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.86812"
                        y3="-0.86158"
                        z3="-0.8533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C6H10N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</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/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;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-27956.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=000270515.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270515</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">14 14 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="18">14.0030740 14.0030740 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="18">2 2 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="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 6 15 5 17 18 5 6 7 8 9 10 11 12 13 8 14 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4972 1.4139 1.0204 1.4898 1.0161 1.0163 1.5059 1.3581 1.4588 1.5025 1.1115 1.1207 1.1147 1.1139 1.0953 1.3427 1.0888 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">4 4 6 5 5 17 5 5 6 1 1 1 8 8 9 2 2 2 3 3 11 1 1 3 3 3 8 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 15 15 17 18 18 6 7 7 8 9 10 9 10 10 3 11 12 11 12 12 3 13 13 8 14 14 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">118.2112 113.0283 113.8692 110.2721 110.3279 106.3855 121.9817 118.8177 119.1547 114.6509 110.1404 105.7972 110.5245 108.5909 106.7221 113.8635 108.1168 107.8736 110.1961 111.0502 105.3394 123.5156 113.7944 122.5724 120.5381 117.3336 122.0969 121.7803 115.3874 122.8203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 6 6 15 15 15 4 4 15 15 17 17 17 18 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 9 9 10 10 3 3 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">8 9 10 8 9 10 3 13 3 13 3 11 12 3 11 12 2 11 12 2 11 12 1 13 1 13 8 14 8 14 7 16 7 16 7 16 4 16 4 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-11.7824 -137.1762 107.8464 124.8514 -0.5425 -115.5198 -0.4034 -176.5445 -136.6906 47.1683 57.6374 -179.5472 -66.0967 -59.5907 63.2246 176.6752 -98.272 140.0579 23.7244 79.2417 -42.4284 -158.7619 -171.7102 4.0993 10.7843 -173.4062 174.4303 -7.5643 -7.9845 170.0208 14.6586 -166.5675 139.8514 -41.3747 -103.4004 75.3735 -5.1284 176.1897 176.9633 -1.7186</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">98</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2346 NPrTT= 11826 LenC2= 2298 LenP2D= 8552.</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= 100 RedAO= T EigKep= 2.08D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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 11 out of a maximum of 98</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="48">0.00097 0.00288 0.00363 0.00552 0.01328 0.01458 0.01784 0.01973 0.02078 0.02294 0.03133 0.04545 0.05116 0.06274 0.06832 0.09741 0.10564 0.10774 0.13519 0.15519 0.15695 0.15910 0.16000 0.16093 0.16286 0.20326 0.21323 0.22607 0.23078 0.24361 0.31052 0.31596 0.31656 0.32112 0.32228 0.32305 0.32524 0.34192 0.34416 0.35002 0.35591 0.37146 0.41664 0.44809 0.45130 0.46197 0.51491 0.56600</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.45746443D-08.</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">0.00160344 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000146 0.00000064 0.00000064</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="88">2.80133 2.63017 1.92463 2.81288 1.94030 1.93848 2.87767 2.60926 2.77281 2.88194 2.09534 2.11587 2.09392 2.09344 2.07254 2.58606 2.07621 2.07110 2.12743 2.05596 2.07629 1.96777 1.98490 1.93528 2.12856 2.11688 2.03353 1.91319 1.90070 1.93631 1.92966 1.92661 1.85670 2.02303 1.85659 1.88887 1.93257 1.90310 1.85159 2.13569 2.02140 2.12493 2.13030 2.06748 2.08468 2.11389 2.04806 2.12037 -0.50728 -2.62043 1.62494 2.86810 0.75494 -1.28287 0.30009 -2.89263 -3.07791 0.01255 0.89849 3.05510 -1.24487 -1.32391 0.83269 2.81592 -1.97971 2.18704 0.15614 1.05991 -1.05652 -3.08742 3.11214 0.02467 0.06791 -3.01956 3.06648 -0.11639 -0.17178 2.92853 0.39804 -2.78753 2.49360 -0.69197 -1.73996 1.35765 -0.08489 3.10252 3.09838 0.00260</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="88">0.00000 0.00004 0.00000 -0.00008 -0.00003 -0.00003 0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="88">0.00015 0.00005 0.00006 0.00004 0.00002 0.00002 -0.00013 -0.00007 0.00008 -0.00012 0.00008 0.00005 0.00007 0.00005 -0.00001 -0.00005 -0.00004 0.00001 0.00040 -0.00011 0.00000 -0.00005 -0.00004 -0.00008 -0.00012 0.00014 0.00010 0.00027 0.00008 -0.00004 -0.00011 0.00001 -0.00023 0.00016 -0.00004 0.00003 0.00002 0.00001 -0.00021 0.00013 -0.00014 0.00001 0.00000 -0.00009 0.00009 0.00039 -0.00041 0.00004 0.00287 0.00279 0.00304 0.00142 0.00134 0.00159 -0.00171 -0.00167 -0.00026 -0.00022 -0.00005 0.00005 -0.00020 0.00013 0.00023 -0.00002 -0.00165 -0.00173 -0.00149 -0.00027 -0.00034 -0.00011 0.00097 0.00093 -0.00035 -0.00039 -0.00032 -0.00015 0.00098 0.00115 -0.00220 -0.00205 -0.00200 -0.00184 -0.00234 -0.00218 0.00041 0.00026 0.00025 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="88">-0.00009 -0.00004 -0.00007 -0.00024 -0.00008 -0.00009 0.00012 -0.00006 0.00002 0.00004 0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00016 -0.00001 0.00000 0.00031 0.00034 0.00030 0.00010 -0.00007 -0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00003 0.00006 -0.00002 -0.00014 0.00003 0.00006 -0.00009 0.00002 0.00002 -0.00008 0.00007 0.00014 -0.00011 -0.00002 0.00078 0.00079 0.00076 0.00009 0.00010 0.00007 -0.00016 -0.00029 0.00054 0.00040 -0.00025 -0.00022 -0.00014 -0.00123 -0.00121 -0.00113 -0.00093 -0.00099 -0.00093 -0.00074 -0.00080 -0.00074 -0.00024 -0.00009 -0.00042 -0.00027 0.00016 0.00011 0.00035 0.00030 -0.00085 -0.00071 -0.00084 -0.00069 -0.00083 -0.00068 0.00033 0.00018 0.00038 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="88">0.00006 0.00001 -0.00002 -0.00020 -0.00006 -0.00007 -0.00001 -0.00013 0.00010 -0.00009 0.00012 0.00000 0.00006 0.00004 -0.00001 -0.00009 -0.00003 0.00002 0.00056 -0.00012 0.00000 0.00026 0.00029 0.00023 -0.00002 0.00007 0.00008 0.00030 0.00009 -0.00007 -0.00013 -0.00001 -0.00019 0.00020 -0.00001 0.00009 0.00000 -0.00013 -0.00018 0.00020 -0.00023 0.00002 0.00002 -0.00017 0.00016 0.00053 -0.00053 0.00001 0.00366 0.00358 0.00380 0.00152 0.00144 0.00166 -0.00187 -0.00196 0.00028 0.00019 -0.00030 -0.00017 -0.00035 -0.00110 -0.00098 -0.00115 -0.00258 -0.00271 -0.00242 -0.00101 -0.00114 -0.00085 0.00073 0.00084 -0.00077 -0.00066 -0.00016 -0.00004 0.00132 0.00145 -0.00306 -0.00276 -0.00284 -0.00254 -0.00317 -0.00287 0.00074 0.00044 0.00062 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="88">2.80140 2.63019 1.92461 2.81268 1.94024 1.93841 2.87766 2.60914 2.77290 2.88185 2.09547 2.11587 2.09399 2.09349 2.07253 2.58597 2.07618 2.07112 2.12798 2.05584 2.07629 1.96804 1.98519 1.93550 2.12854 2.11696 2.03361 1.91349 1.90078 1.93625 1.92953 1.92660 1.85650 2.02324 1.85658 1.88896 1.93256 1.90297 1.85141 2.13589 2.02117 2.12496 2.13032 2.06731 2.08483 2.11442 2.04754 2.12038 -0.50362 -2.61685 1.62874 2.86961 0.75639 -1.28121 0.29822 -2.89459 -3.07763 0.01274 0.89819 3.05492 -1.24521 -1.32501 0.83172 2.81477 -1.98229 2.18432 0.15372 1.05890 -1.05766 -3.08827 3.11287 0.02551 0.06714 -3.02022 3.06632 -0.11643 -0.17046 2.92998 0.39498 -2.79029 2.49076 -0.69451 -1.74313 1.35479 -0.08415 3.10296 3.09900 0.00292</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">0.000077 0.000016 0.005870 0.001603</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.869724e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 6 15 5 17 18 5 6 7 8 9 10 11 12 13 8 14 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4824 1.3918 1.0185 1.4885 1.0268 1.0258 1.5228 1.3808 1.4673 1.5251 1.1088 1.1197 1.1081 1.1078 1.0967 1.3685 1.0987 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">4 4 6 5 5 17 5 5 6 1 1 1 8 8 9 2 2 2 3 3 11 1 1 3 3 3 8 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 15 15 17 18 18 6 7 7 8 9 10 9 10 10 3 11 12 11 12 12 3 13 13 8 14 14 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">121.8926 117.7981 118.9625 112.745 113.7261 110.8832 121.9573 121.2885 116.5128 109.6177 108.9019 110.9426 110.5615 110.3866 106.3809 115.9112 106.3747 108.2243 110.7279 109.0395 106.0883 122.3659 115.8176 121.7496 122.0573 118.4577 119.4432 121.1169 117.3454 121.4882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">6 6 6 15 15 15 4 4 15 15 17 17 17 18 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 9 9 10 10 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">8 9 10 8 9 10 3 13 3 13 3 11 12 3 11 12 2 11 12 2 11 12 1 13 1 13 8 14 8 14 7 16 7 16 7 16 4 16 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-29.0647 -150.1394 93.1023 164.3298 43.2551 -73.5032 17.1939 -165.7356 -176.3513 0.7193 51.4799 175.0442 -71.3255 -75.8544 47.7098 161.3401 -113.4292 125.3081 8.9463 60.7284 -60.5342 -176.8961 178.3122 1.4134 3.8908 -173.008 175.6962 -6.6689 -9.8422 167.7926 22.806 -159.714 142.873 -39.647 -99.6923 77.7877 -4.8637 177.7612 177.524</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.554704"
                                 y3="1.218143"
                                 z3="-0.19396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.000249"
                                 y3="0.068729"
                                 z3="-0.466092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.605403"
                                 y3="0.181498"
                                 z3="0.278336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.230944"
                                 y3="-0.114755"
                                 z3="-0.10627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.056499"
                                 y3="0.297937"
                                 z3="0.663582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.155905"
                                 y3="1.272286"
                                 z3="0.004631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.017822"
                                 y3="-1.147034"
                                 z3="0.144435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.296796"
                                 y3="-1.291383"
                                 z3="-0.087719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.975176"
                                 y3="-0.220913"
                                 z3="-0.924945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.808003"
                                 y3="-0.101497"
                                 z3="0.854401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.299756"
                                 y3="-0.430317"
                                 z3="1.471663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.276699"
                                 y3="1.301037"
                                 z3="1.094847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.254391"
                                 y3="2.287647"
                                 z3="-0.015977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.691369"
                                 y3="-2.000235"
                                 z3="0.207092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.882336"
                                 y3="1.781072"
                                 z3="-0.979492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.762428"
                                 y3="-2.25803"
                                 z3="-0.253332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.811683"
                                 y3="0.722692"
                                 z3="-1.220595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.868122"
                                 y3="-0.861577"
                                 z3="-0.853304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
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                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="100">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="100">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   H  1S|2S|10  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="100">1.15929 0.83106 0.83509 0.73468 0.97038 0.98925 1.10729 0.13375 0.21413 0.34411 1.15944 0.83098 0.85196 0.75592 1.16021 0.94937 0.93896 0.53903 0.13415 0.18866 1.17427 0.81415 0.74632 0.34479 0.89877 0.89323 0.84057 -0.12684 -0.18664 0.21421 1.17431 0.81429 0.73298 0.64445 0.89526 0.79473 0.94839 0.14126 0.07144 0.22309 1.17431 0.81423 0.72598 0.70457 0.84427 0.94892 0.84325 0.10427 0.30291 0.12311 1.17439 0.81416 0.75405 0.49886 0.82229 0.96181 0.80368 0.08192 0.20012 0.26114 1.17438 0.81408 0.75488 0.49405 0.93834 0.91698 0.77023 0.05898 0.12794 0.24506 1.17436 0.81418 0.74971 0.49208 0.92599 0.90100 0.79014 0.01264 0.10278 0.24045 0.51439 0.28363 0.51069 0.26682 0.51150 0.27164 0.51208 0.27417 0.51793 0.24227 0.51953 0.24928 0.50558 0.21228 0.51949 0.26130 0.51143 0.23456 0.51209 0.23212</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4626 0.0670 -1.8933</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1070</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.6181 -43.7506 -48.1452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7635 1.9168 -2.4559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4468 5.4207 1.0261 -0.7635 1.9168 -2.4559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.0975 -6.2195 -6.2877 0.2086 -9.0368 -11.1678 -0.2692 0.3639 -7.2795 4.1236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1215.0636 -296.6487 -108.1045 -28.3358 -8.7654 -13.3928 -5.6252 -20.2539 -2.4840 -199.6591 -157.7886 -72.8184 -6.5068 3.8857 -9.7601</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="-1.559218"
                                 y3="1.152435"
                                 z3="-0.307915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.054985"
                                 y3="-0.077985"
                                 z3="-0.40342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.610192"
                                 y3="0.222236"
                                 z3="0.266222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.281615"
                                 y3="-0.127912"
                                 z3="-0.117203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.081553"
                                 y3="0.396595"
                                 z3="0.617791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.221866"
                                 y3="1.30219"
                                 z3="0.047402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.037864"
                                 y3="-1.106141"
                                 z3="0.01956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.29828"
                                 y3="-1.289724"
                                 z3="-0.212296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.066194"
                                 y3="-0.217068"
                                 z3="-0.895624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.811716"
                                 y3="-0.145301"
                                 z3="0.868879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.326786"
                                 y3="-0.139498"
                                 z3="1.556009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.281399"
                                 y3="1.468176"
                                 z3="0.815285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.147023"
                                 y3="2.333932"
                                 z3="0.095106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.715895"
                                 y3="-1.969911"
                                 z3="-0.016232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.111445"
                                 y3="1.9836"
                                 z3="-0.511596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.710341"
                                 y3="-2.281408"
                                 z3="-0.431254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.864386"
                                 y3="0.299385"
                                 z3="-1.339108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.156293"
                                 y3="-1.098303"
                                 z3="-0.434305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.776392 0.000000 2.429248 2.552561 0.000000 1.482402 5.344503 2.938055 0.000000 3.831898 1.488512 1.522795 4.455621 0.000000 1.391828 3.584115 1.380762 2.512936 2.539919 0.000000 2.785512 3.215437 1.467306 2.521035 2.606292 2.422456 0.000000 2.457920 4.522805 2.481385 1.525056 3.867298 2.818533 1.368482 0.000000 2.119415 6.142511 3.880553 1.108807 5.400584 3.359709 3.356068 2.177853 0.000000 2.153536 6.003454 3.493958 1.119673 4.929583 3.078535 3.124846 2.183834 1.784203 0.000000 4.499370 2.091273 2.177406 4.902768 1.108056 3.293932 2.921341 4.194166 5.924589 5.184244 0.000000 4.013927 2.115252 2.155637 4.923223 1.107803 2.623649 3.506242 4.634225 5.862083 5.342847 1.770691 0.000000 2.114147 3.810790 2.168655 3.464683 2.787271 1.096743 3.442633 3.913346 4.220653 3.936935 3.606031 2.413246 0.000000 3.874308 3.033256 2.212795 3.519691 2.804881 3.404423 1.098684 2.134947 4.260280 4.068988 2.901262 3.868160 4.342704 0.000000 1.018468 5.563617 3.333874 2.154759 4.623347 2.085020 3.801073 3.386070 2.429396 2.632169 5.336706 4.617722 2.364635 4.885641 0.000000 3.439380 5.250160 3.484191 2.250007 4.759271 3.909840 2.154231 1.095981 2.513062 2.732458 4.983512 5.616692 5.002821 2.481108 4.284581 0.000000 4.621615 1.026765 2.768470 5.306313 2.109912 3.528878 3.436671 4.595951 5.969521 6.106643 2.977135 2.519396 3.685162 3.393481 5.317918 5.330367 0.000000 5.226647 1.025801 2.952489 5.532906 2.120541 4.172095 3.151294 4.464208 6.301487 6.182527 2.359818 2.985587 4.595239 2.624886 6.103538 5.008380 1.690387 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.4323365 1.3489172 1.1059198</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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2346 NPrTT= 11826 LenC2= 2296 LenP2D= 8519.</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= 100 RedAO= T EigKep= 2.11D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18.</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">-343.455319162288</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.489577511162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034258348874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.592450661780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102873150618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.598390011237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005939349457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.616757989153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018367977916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617703557170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000945568017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617732947632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029390462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617747326987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014379355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617747722612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617860998883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113276271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861129100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861099243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861143924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861146713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861146872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861146876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.617861146877</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">-343.617861147</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">3.421328623284e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.520970235191e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.744170371708e+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=13744358.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49786 IEndB=       49786 NGot=   939524096 MDV=   926720536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720536 LenY=   926710095</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=   5050 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">-9.68878322e-01 2.63417945e-02 -7.44885500e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">7 7 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">0.010732470 -0.009854307 -0.015112697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004387044 -0.000836596 0.007338512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009095511 -0.003575797 0.009875130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015341836 0.008579306 0.014401886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008183537 0.005523464 0.007307084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014556335 0.015236456 0.002652312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012256791 0.003461383 0.001660317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013420238 -0.006784607 -0.006171736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983392 0.001499255 0.001774791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001935883 -0.003258524 -0.005154949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006382 0.002049813 -0.004491339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334712 -0.003620011 -0.003138004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900775 0.000946867 0.000438190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865464 -0.006502126 -0.000244845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003509607 0.007634712 -0.000182869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001445444 -0.007914485 -0.000793303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172575 0.011445561 -0.007675144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002318027 -0.014030364 -0.002483337</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015341836</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007374005</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627932975432</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950237032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017261601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950102588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950314451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950351451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950354877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950355051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950355070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627950355076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-343.627950355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.418514185132e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.515792169381e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.720848273406e+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=13743663.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49786 IEndB=       49786 NGot=   939524096 MDV=   926720536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720536 LenY=   926710095</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=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="100">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-14.011938 -13.959913 -9.934880 -9.927088 -9.911130 -9.892676 -9.890129 -9.879180 -0.850323 -0.784994 -0.709821 -0.685466 -0.604099 -0.571424 -0.533542 -0.480030 -0.443989 -0.426556 -0.410641 -0.394213 -0.386599 -0.367162 -0.358553 -0.321154 -0.313543 -0.289045 -0.276764 -0.236476 -0.167936 -0.138272 -0.037893 0.049342 0.052550 0.080186 0.105976 0.117728 0.126459 0.134622 0.146278 0.157994 0.170194 0.179491 0.195180 0.204575 0.213526 0.216497 0.236739 0.262539 0.272423 0.290014 0.308182 0.323092 0.326418 0.339886 0.356123 0.360327 0.378233 0.400004 0.405947 0.425906 0.431994 0.444136 0.478142 0.517375 0.537847 0.546763 0.561569 0.596848 0.612029 0.630331 0.651401 0.686116 0.748728 0.780277 0.845055 0.899078 0.919036 0.941282 0.967258 0.978490 0.988661 1.000660 1.031492 1.074988 1.089029 1.140234 1.182273 1.244074 1.256979 1.332761 1.383501 1.462603 22.345440 22.543290 22.580081 22.621408 22.690559 22.744939 31.467062 31.478579</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">22.047846 22.050137 15.959974 15.956666 15.959492 15.955884 15.956928 15.955807 1.821334 1.762431 1.647838 1.589812 1.544166 1.559214 1.456533 1.240541 1.254722 1.308695 1.389051 1.087368 1.262230 1.315503 1.266378 1.216726 1.418206 1.336584 1.217829 1.261986 1.638186 1.487643 1.441820 1.457303 1.199899 1.178099 1.470870 1.183005 1.166820 1.226402 1.286651 1.240440 1.151434 1.281717 1.352272 1.329495 1.339240 1.099229 1.248018 1.567367 1.352718 1.365474 1.237370 1.303081 1.696417 1.832141 2.060442 1.947898 2.127169 1.699724 1.465486 1.603970 1.812948 1.980239 1.825690 2.224911 2.476648 2.291972 2.708327 1.925073 2.199140 2.045741 2.547896 2.457331 2.198248 2.278469 2.872866 3.008283 2.884853 3.172775 3.011030 2.837737 2.965761 3.145487 2.755454 2.636735 2.591250 2.622788 2.624516 3.025353 2.794294 2.843264 3.153501 3.325846 57.407338 57.405069 57.389714 57.398615 57.398984 57.385961 80.074164 80.072818</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.418514185132D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT604.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T22:05:22.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N 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="18">-0.319014 -0.508681 0.387155 -0.440212 -0.585821 -0.372438 -0.294908 -0.203332 0.201979 0.222487 0.216861 0.213754 0.239808 0.231196 0.282146 0.219211 0.254017 0.255792</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="25">-9.89268 -9.89013 -9.87918 -0.85032 -0.78499 -0.70982 -0.68547 -0.60410 -0.57142 -0.53354 -0.48003 -0.44399 -0.42656 -0.41064 -0.39421 -0.38660 -0.36716 -0.35855 -0.32115 -0.31354 -0.28904 -0.27676 -0.23648 -0.16794 -0.13827</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">-0.03789 0.04934 0.05255 0.08019 0.10598 0.11773 0.12646 0.13462 0.14628 0.15799 0.17019 0.17949 0.19518 0.20458 0.21353 0.21650 0.23674 0.26254 0.27242 0.29001 0.30818 0.32309 0.32642 0.33989 0.35612 0.36033 0.37823 0.40000 0.40595 0.42591 0.43199 0.44414 0.47814 0.51738 0.53785 0.54676 0.56157 0.59685 0.61203 0.63033 0.65140 0.68612 0.74873 0.78028 0.84505 0.89908 0.91904 0.94128 0.96726 0.97849 0.98866 1.00066 1.03149 1.07499 1.08903 1.14023 1.18227 1.24407 1.25698 1.33276 1.38350 1.46260 22.34544 22.54329 22.58008 22.62141 22.69056 22.74494 31.46706 31.47858</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="100">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="100">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-14.01194 -13.95991 -9.93488 -9.92709 -9.91113 -9.89268 -9.89013 -9.87918 -0.85032 -0.78499 -0.70982 -0.68547 -0.60410 -0.57142 -0.53354 -0.48003 -0.44399 -0.42656 -0.41064 -0.39421 -0.38660 -0.36716 -0.35855 -0.32115 -0.31354 -0.28904 -0.27676 -0.23648 -0.16794 -0.13827 -0.03789 0.04934 0.05255 0.08019 0.10598 0.11773 0.12646 0.13462 0.14628 0.15799 0.17019 0.17949 0.19518 0.20458 0.21353 0.21650 0.23674 0.26254 0.27242 0.29001 0.30818 0.32309 0.32642 0.33989 0.35612 0.36033 0.37823 0.40000 0.40595 0.42591 0.43199 0.44414 0.47814 0.51738 0.53785 0.54676 0.56157 0.59685 0.61203 0.63033 0.65140 0.68612 0.74873 0.78028 0.84505 0.89908 0.91904 0.94128 0.96726 0.97849 0.98866 1.00066 1.03149 1.07499 1.08903 1.14023 1.18227 1.24407 1.25698 1.33276 1.38350 1.46260 22.34544 22.54329 22.58008 22.62141 22.69056 22.74494 31.46706 31.47858</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="100">0.59307 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.11298 0.01454 0.04665 0.00168 0.01064 0.03922 0.00353 0.01427 -0.01426 0.00700 0.00407 0.01055 0.01626 0.00134 0.00250 -0.00490 -0.00126 -0.00153 0.00319 -0.00929 -0.00347 0.00076 -0.01191 -0.02355 0.05477 0.00855 0.04980 -0.00901 0.00245 0.00851 -0.01066 0.00852 0.00200 0.00078 0.00145 -0.02162 0.00637 0.00610 0.01353 -0.02431 0.00891 -0.00866 -0.01081 0.00679 0.02082 -0.01397 0.01314 -0.01723 0.00774 0.00332 0.00054 0.00608 -0.01105 -0.03235 0.00722 0.00497 0.00501 -0.02343 -0.00499 0.02336 0.00277 0.00859 0.00466 0.00741 -0.00512 0.01190 0.03959 0.01222 -0.00352 -0.00466 -0.00839 -0.00574 -0.01480 0.02119 -0.05377 -0.02219 0.00613 -0.00675 -0.03647 -0.02069 0.03376 -0.05308 -0.04755 0.09580 -0.00946 0.00045 -0.00444 0.00499 0.00292 -0.00634 0.55015 -1.67322 0.44315 -0.00001 0.00003 0.00004 0.00000 0.00004 0.00001 -0.00001 -0.14493 0.01872 0.06024 0.00210 0.01382 0.05093 0.00462 0.01870 -0.01850 0.00907 0.00552 0.01386 0.02128 0.00179 0.00328 -0.00634 -0.00173 -0.00195 0.00412 -0.01228 -0.00459 0.00092 -0.01557 -0.03102 0.07161 0.01076 0.06361 -0.01158 0.00351 0.01065 -0.01390 0.01013 0.00330 0.00095 0.00218 -0.02846 0.00827 0.00814 0.01777 -0.03123 0.01232 -0.01251 -0.01407 0.00900 0.02856 -0.02027 0.01779 -0.02388 0.01004 0.00573 0.00104 0.00857 -0.01592 -0.04604 0.00960 0.00754 0.00827 -0.03325 -0.00607 0.03095 0.00412 0.01234 0.00813 0.01025 -0.00793 0.01776 0.06107 0.01941 -0.00508 -0.00863 -0.01376 -0.00923 -0.02394 0.03243 -0.08309 -0.03755 0.00772 -0.01143 -0.06154 -0.03253 0.05747 -0.08978 -0.08049 0.16315 0.00600 -0.00046 0.00298 -0.00329 -0.00199 0.00415 -0.60241 1.83303 0.01439 0.00004 -0.00004 -0.00006 0.00006 -0.00041 -0.00016 0.00010 0.41297 -0.05396 -0.17586 -0.00467 -0.04181 -0.15305 -0.01473 -0.05768 0.05488 -0.02698 -0.02046 -0.04337 -0.06409 -0.00657 -0.01034 0.01627 0.00668 0.00452 -0.01218 0.04029 0.01472 -0.00220 0.04522 0.09051 -0.19531 -0.01718 -0.13485 0.02803 -0.01912 -0.01490 0.03639 0.00558 -0.01993 0.00224 -0.01044 0.07719 -0.02289 -0.03057 -0.04695 0.06595 -0.05250 0.07067 0.03772 -0.02293 -0.11874 0.11587 -0.06569 0.10833 -0.02114 -0.05381 -0.01008 -0.04196 0.09004 0.23810 -0.03566 -0.04877 -0.06558 0.14997 0.01269 -0.09201 -0.02281 -0.05479 -0.07610 -0.03672 0.05936 -0.10929 -0.43614 -0.19013 0.02514 0.11416 0.10028 0.08867 0.22133 -0.22496 0.59046 0.35335 -0.01118 0.10788 0.58101 0.25586 -0.57763 0.89635 0.81490 -1.72965 0.01026 0.01332 -0.00646 -0.00390 0.00183 0.00982 0.15718 -0.48845 -0.01420 -0.00037 0.00156 0.00104 -0.00108 0.00152 0.00009 -0.00155 0.32245 -0.04196 -0.15794 -0.02239 -0.02537 -0.14225 -0.00265 -0.04461 0.06825 -0.03191 0.01115 -0.05903 -0.11197 0.00015 -0.01511 0.06123 0.00059 0.01374 -0.01213 0.05153 0.02473 0.00711 0.13848 0.41333 -1.01844 -0.32262 -1.17121 0.22103 0.05513 -0.30898 0.28403 -0.57325 0.13346 -0.11973 -0.01379 0.48030 -0.15439 -0.12426 -0.45048 0.85319 0.04390 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0.37371 0.07783 -0.09042 0.01031 0.92196 -0.70523 -0.54227 -0.78939 -0.00036 0.10460 0.22804 0.29313 0.51415 0.84702 -0.49956 -1.16613 0.20050 -1.10384 -0.12113 0.34284 -0.16887 0.32611 -0.48875 -0.35278 -0.26683 0.08805 -0.28920 0.05694 -0.00986 -0.01952 0.00659 -0.02058 0.04104 0.01174 -0.07317 -0.01355</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <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">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="100">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</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="100">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   H  1S|2S|10  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">1.15909 0.83136 0.81732 0.69967 0.96521 0.95841 1.19162 0.12310 0.14312 0.46262 1.15937 0.83115 0.84090 0.74296 1.14527 0.97218 0.94294 0.51563 0.20343 0.18488 1.17429 0.81421 0.74327 0.36708 0.88621 0.87936 0.85199 -0.11090 -0.19706 0.21064 1.17433 0.81431 0.73332 0.64749 0.89432 0.78942 0.94479 0.14068 0.06501 0.19896 1.17433 0.81425 0.72764 0.68053 0.83831 0.93527 0.85711 0.11299 0.26274 0.15347 1.17441 0.81418 0.75708 0.48757 0.82938 0.96236 0.78730 0.08767 0.19834 0.25089 1.17443 0.81411 0.75548 0.50079 0.92782 0.91224 0.76041 0.07597 0.13041 0.24329 1.17439 0.81425 0.74808 0.50274 0.90492 0.88867 0.80116 0.01033 0.10253 0.26281 0.51615 0.27628 0.51326 0.28168 0.51416 0.27047 0.51544 0.28005 0.51696 0.24137 0.51593 0.26694 0.50124 0.20471 0.51486 0.27488 0.50271 0.23609 0.50475 0.22951</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N 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="18">-0.351533 -0.538685 0.380916 -0.402621 -0.556642 -0.349190 -0.294951 -0.209861 0.207569 0.205067 0.215372 0.204518 0.241674 0.217129 0.294044 0.210261 0.261198 0.265736</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">-1.06252391e+00 2.26190556e-01 -2.97102002e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7007 0.5749 -0.7552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8626</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.4764 -41.3741 -50.3131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1450 0.1133 -0.3209</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7552 6.3471 -2.5919 -5.1450 0.1133 -0.3209</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.6242 0.3967 0.5468 -5.8075 -8.6671 -7.3596 2.3226 -1.9686 -3.1567 1.5224</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1198.4351 -281.3884 -105.2909 -63.4873 -22.0709 -27.5583 -7.9716 -31.3060 -10.8833 -187.8203 -168.3869 -78.0264 -4.0302 -1.0993 -3.9723</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">-343.6279504</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.211E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.496E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7919008,4.718896,-1.9269952,-3.8251807,0.0842714,-0.2385683</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0625239 0.2261906 -0.297102</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="-1.55921788"
                        y3="1.15243515"
                        z3="-0.30791517">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040777 0.000012904 0.000019874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000111091 -0.000021217 0.000013327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032050 0.000078718 -0.000028323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001805 -0.000016397 -0.000011822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000099040 -0.000033087 -0.000066855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069503 -0.000035388 0.000045505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000049184 -0.000082846 -0.000016028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000044927 0.000030517 0.000013817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004277 -0.000003081 -0.000009259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000202 -0.000005384 -0.000007490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005737 0.000001765 0.000011321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008694 0.000005938 0.000011424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011395 0.000004173 -0.000002953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021827 0.000022086 -0.000009952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001846 -0.000002598 -0.000000057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020964 0.000000142 0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024195 0.000002563 0.000027356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000028529 0.000041194 0.000006204</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.05498513"
                        y3="-0.07798478"
                        z3="-0.40342044"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.61019239"
                        y3="0.2222364"
                        z3="0.26622193"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.28161481"
                        y3="-0.12791154"
                        z3="-0.1172026"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.08155328"
                        y3="0.39659528"
                        z3="0.61779051"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22186645"
                        y3="1.30219044"
                        z3="0.04740224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03786437"
                        y3="-1.10614053"
                        z3="0.01956033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.29828044"
                        y3="-1.28972382"
                        z3="-0.21229618"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.06619406"
                        y3="-0.21706819"
                        z3="-0.89562419"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.81171649"
                        y3="-0.14530138"
                        z3="0.86887901"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.326786"
                        y3="-0.13949763"
                        z3="1.55600925"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.28139935"
                        y3="1.46817611"
                        z3="0.815285"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.14702253"
                        y3="2.33393204"
                        z3="0.09510634"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7158954"
                        y3="-1.96991081"
                        z3="-0.01623215"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.11144548"
                        y3="1.98360013"
                        z3="-0.51159607"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.71034071"
                        y3="-2.28140838"
                        z3="-0.43125418"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.86438602"
                        y3="0.29938486"
                        z3="-1.33910759"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.15629286"
                        y3="-1.09830335"
                        z3="-0.43430503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270515</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H10N2)]</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="-1.55922"
                        y3="1.15244"
                        z3="-0.30792"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.05498"
                        y3="-0.07799"
                        z3="-0.40342"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.61019"
                        y3="0.22224"
                        z3="0.26622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.28161"
                        y3="-0.12791"
                        z3="-0.1172"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.08155"
                        y3="0.3966"
                        z3="0.61779"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22187"
                        y3="1.30219"
                        z3="0.0474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03786"
                        y3="-1.10614"
                        z3="0.01956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.29828"
                        y3="-1.28972"
                        z3="-0.2123"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.06619"
                        y3="-0.21707"
                        z3="-0.89562"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.81172"
                        y3="-0.1453"
                        z3="0.86888"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.32679"
                        y3="-0.1395"
                        z3="1.55601"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.2814"
                        y3="1.46818"
                        z3="0.81529"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.14702"
                        y3="2.33393"
                        z3="0.09511"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7159"
                        y3="-1.96991"
                        z3="-0.01623"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.11145"
                        y3="1.9836"
                        z3="-0.5116"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.71034"
                        y3="-2.28141"
                        z3="-0.43125"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.86439"
                        y3="0.29939"
                        z3="-1.33911"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.15629"
                        y3="-1.0983"
                        z3="-0.43431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C6H10N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</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/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;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-28533.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=000270515-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270515</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">14 14 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="18">14.0030740 14.0030740 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="18">2 2 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="18">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">0.000129 0.000045 0.011691 0.002946</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.569769e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">358.2279861411</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">30</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="-1.559218"
                                 y3="1.152435"
                                 z3="-0.307915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.054985"
                                 y3="-0.077985"
                                 z3="-0.40342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.610192"
                                 y3="0.222236"
                                 z3="0.266222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.281615"
                                 y3="-0.127912"
                                 z3="-0.117203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.081553"
                                 y3="0.396595"
                                 z3="0.617791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.221866"
                                 y3="1.30219"
                                 z3="0.047402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.037864"
                                 y3="-1.106141"
                                 z3="0.01956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.29828"
                                 y3="-1.289724"
                                 z3="-0.212296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.066194"
                                 y3="-0.217068"
                                 z3="-0.895624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.811716"
                                 y3="-0.145301"
                                 z3="0.868879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.326786"
                                 y3="-0.139498"
                                 z3="1.556009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.281399"
                                 y3="1.468176"
                                 z3="0.815285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.147023"
                                 y3="2.333932"
                                 z3="0.095106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.715895"
                                 y3="-1.969911"
                                 z3="-0.016232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.111445"
                                 y3="1.9836"
                                 z3="-0.511596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.710341"
                                 y3="-2.281408"
                                 z3="-0.431254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.864386"
                                 y3="0.299385"
                                 z3="-1.339108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.156293"
                                 y3="-1.098303"
                                 z3="-0.434305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.776392 0.000000 2.429247 2.552561 0.000000 1.482402 5.344503 2.938055 0.000000 3.831898 1.488512 1.522795 4.455621 0.000000 1.391829 3.584114 1.380762 2.512937 2.539918 0.000000 2.785512 3.215437 1.467306 2.521035 2.606292 2.422456 0.000000 2.457920 4.522804 2.481384 1.525057 3.867297 2.818533 1.368481 0.000000 2.119414 6.142511 3.880553 1.108807 5.400584 3.359709 3.356067 2.177854 0.000000 2.153535 6.003454 3.493957 1.119673 4.929582 3.078535 3.124846 2.183834 1.784203 0.000000 4.499370 2.091272 2.177406 4.902768 1.108056 3.293932 2.921342 4.194166 5.924589 5.184244 0.000000 4.013927 2.115252 2.155637 4.923223 1.107803 2.623648 3.506242 4.634225 5.862082 5.342846 1.770691 0.000000 2.114147 3.810789 2.168655 3.464684 2.787271 1.096744 3.442633 3.913346 4.220653 3.936935 3.606031 2.413245 0.000000 3.874308 3.033256 2.212795 3.519691 2.804881 3.404422 1.098684 2.134946 4.260280 4.068988 2.901262 3.868160 4.342704 0.000000 1.018467 5.563617 3.333873 2.154759 4.623346 2.085020 3.801073 3.386070 2.429396 2.632168 5.336706 4.617722 2.364635 4.885641 0.000000 3.439379 5.250160 3.484190 2.250006 4.759270 3.909839 2.154230 1.095981 2.513061 2.732458 4.983512 5.616692 5.002821 2.481108 4.284581 0.000000 4.621615 1.026766 2.768470 5.306313 2.109913 3.528878 3.436671 4.595950 5.969521 6.106643 2.977135 2.519396 3.685161 3.393482 5.317918 5.330368 0.000000 5.226647 1.025800 2.952489 5.532907 2.120541 4.172094 3.151294 4.464208 6.301487 6.182526 2.359818 2.985587 4.595239 2.624886 6.103537 5.008380 1.690388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10N2</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="1.65886"
                                 y3="-1.082938"
                                 z3="-0.269335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.935335"
                                 y3="0.202099"
                                 z3="-0.505914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.527516"
                                 y3="-0.164765"
                                 z3="0.257883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.381984"
                                 y3="0.175606"
                                 z3="0.031788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.01525"
                                 y3="-0.343523"
                                 z3="0.529175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.305007"
                                 y3="-1.238848"
                                 z3="0.013438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.066796"
                                 y3="1.169564"
                                 z3="0.118792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.413882"
                                 y3="1.351863"
                                 z3="-0.038896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.203214"
                                 y3="0.302487"
                                 z3="-0.702335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.864977"
                                 y3="0.128061"
                                 z3="1.04081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.300147"
                                 y3="0.138139"
                                 z3="1.485534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.233062"
                                 y3="-1.422721"
                                 z3="0.652129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.074239"
                                 y3="-2.26744"
                                 z3="-0.018455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.601622"
                                 y3="2.041395"
                                 z3="0.103524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.213216"
                                 y3="-1.906496"
                                 z3="-0.496752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.84402"
                                 y3="2.350243"
                                 z3="-0.178157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.703818"
                                 y3="-0.120679"
                                 z3="-1.45273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.026634"
                                 y3="1.223498"
                                 z3="-0.479905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,2,1/CRV:1.3,2.3,5.3,6.3/rA:18NNC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1s3;s3;s4s7;s4;s4;s5;s5;s6;s7;s1;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.4323366 1.3489173 1.1059199</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= 2346 NPrTT= 11826 LenC2= 2296 LenP2D= 8519.</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= 100 RedAO= T EigKep= 2.11D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18.</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">-343.466259663421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.495794126251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029534462830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.600139112232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104344985981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.606946114407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006807002175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.626859490204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019913375797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627780514899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000921024695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627797085491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016570592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627813441509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016356018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627813853969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926683316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112829347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926821065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926816855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926828571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926829183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926829375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-343.627926829391</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">-343.627926829389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-343.627926829</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">3.418515782848e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.515792549170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.720850579151e+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=13743831.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49954 IEndB=       49954 NGot=   939524096 MDV=   926720368</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720368 LenY=   926709927</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=   5050 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523812 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=13740576.</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= 5050 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.95D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 5.47D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 1.48D-01 4.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 3.19D-05 7.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 1.92D-09 5.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 9.90D-14 4.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 245 with 57 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 78.09 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">103.727 -1.914 81.515 -3.303 0.651 49.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">182.940 -10.712 162.435 -11.963 6.075 76.390</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">PT355.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T22:07:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-14.01193 -13.95991 -9.93488 -9.92708 -9.91113 -9.89267 -9.89012 -9.87917 -0.85032 -0.78499 -0.70982 -0.68546 -0.60410 -0.57142 -0.53354 -0.48003 -0.44399 -0.42655 -0.41064 -0.39421 -0.38660 -0.36716 -0.35855 -0.32115 -0.31354 -0.28904 -0.27676 -0.23647 -0.16793 -0.13826</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">-0.03789 0.04935 0.05255 0.08019 0.10598 0.11773 0.12648 0.13463 0.14628 0.15800 0.17019 0.17950 0.19519 0.20458 0.21353 0.21649 0.23673 0.26257 0.27249 0.29003 0.30818 0.32313 0.32643 0.33991 0.35614 0.36032 0.37824 0.40005 0.40596 0.42590 0.43203 0.44415 0.47816 0.51739 0.53788 0.54676 0.56157 0.59686 0.61202 0.63034 0.65140 0.68612 0.74872 0.78024 0.84506 0.89907 0.91904 0.94128 0.96727 0.97849 0.98867 1.00067 1.03149 1.07500 1.08906 1.14024 1.18228 1.24408 1.25698 1.33277 1.38352 1.46261 22.34545 22.54330 22.58008 22.62142 22.69057 22.74495 31.46707 31.47858</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N 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="18">-0.351619 -0.538670 0.380950 -0.402442 -0.556662 -0.349149 -0.294946 -0.209937 0.207545 0.205050 0.215373 0.204508 0.241655 0.217110 0.294049 0.210266 0.261193 0.265725</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.057570 -0.011753 0.380950 0.010153 -0.136781 -0.107493 -0.077835 0.000330</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">1.07351899e+00 -2.19697264e-01 -2.60197678e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03726641e+02 -1.91447584e+00 8.15150580e+01 -3.30306593e+00 6.51119569e-01 4.90346082e+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">-14.1553 0.0001 0.0003 0.0008 5.5106 13.2608 67.0277 88.7175 157.5706</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">67.0211 88.7073 157.5670 218.0665 303.7161 333.1734 388.4769 406.4688 507.0370 580.0368 603.8224 649.5284 708.5695 756.4191 849.2293 869.6838 891.1884 940.1624 951.2232 980.2310 1036.8224 1056.4045 1123.1476 1176.7712 1203.2542 1224.9947 1251.3906 1299.6666 1314.8032 1336.1002 1352.5297 1410.1296 1458.8338 1477.2399 1504.5051 1607.5174 1641.9468 1662.7240 2832.8154 2972.9412 2979.2084 3025.5789 3100.7534 3127.1112 3145.6096 3437.7086 3565.3679 3582.6361</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">2.4147 2.2910 3.5068 1.2711 1.9841 2.1759 2.8836 1.6012 2.4583 1.7648 5.3368 2.3422 1.7161 3.0266 1.3496 1.4390 2.7013 1.4587 2.6054 2.2598 1.8973 4.2545 1.2357 1.0609 1.5974 1.5371 1.8607 1.2703 1.3871 1.2603 1.4371 2.1305 1.0889 1.4589 1.1959 5.3638 1.0966 5.6173 1.0739 1.0603 1.0858 1.1031 1.0865 1.0926 1.0968 1.0448 1.0968 1.0776</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0064 0.0106 0.0513 0.0356 0.1078 0.1423 0.2564 0.1559 0.3724 0.3498 1.1464 0.5822 0.5076 1.0203 0.5735 0.6413 1.2640 0.7597 1.3890 1.2793 1.2017 2.7974 0.9184 0.8656 1.3626 1.3590 1.7167 1.2642 1.4128 1.3256 1.5489 2.4961 1.3653 1.8757 1.5949 8.1664 1.7419 9.1499 5.0775 5.5215 5.6783 5.9495 6.1549 6.2951 6.3942 7.2750 8.2145 8.1494</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">1.4368 1.6093 0.5051 41.7542 45.9925 69.4717 13.8623 78.4817 25.2338 92.9352 10.7784 232.1980 48.8069 61.0989 7.8328 7.2825 4.8532 2.3198 9.7593 30.1360 10.7056 12.5443 3.1613 2.6348 14.6536 3.2323 40.9006 5.0281 31.2736 8.2980 12.0892 2.2866 10.6482 46.5835 10.4395 53.1593 30.8800 56.5269 180.0298 70.6246 59.3882 31.0836 16.0949 15.6597 22.0868 1.7203 0.3987 27.8972</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.05 0.01 0.02 -0.04 0.12 0.14 0.01 -0.04 -0.08 -0.02 0.01 0.18 0.02 -0.07 -0.03 0.04 -0.03 -0.04 -0.03 -0.03 -0.16 -0.02 0.00 -0.08 0.15 -0.01 0.37 -0.27 0.02 0.30 0.09 -0.23 0.08 0.03 -0.09 -0.19 0.06 -0.03 -0.05 -0.06 -0.06 -0.34 0.08 0.04 -0.02 -0.04 -0.01 -0.19 -0.10 0.32 0.06 -0.11 0.10 0.36 0.04 -0.03 0.14 0.02 0.15 0.00 -0.02 -0.06 -0.01 0.02 0.06 -0.16 -0.03 -0.08 -0.08 0.03 -0.04 0.08 -0.04 -0.05 0.03 -0.05 0.00 0.00 -0.17 0.06 -0.38 0.30 0.18 -0.29 -0.05 -0.26 0.00 -0.05 -0.10 -0.29 0.08 -0.06 0.14 -0.06 -0.05 0.11 0.07 -0.04 0.24 -0.09 0.03 0.07 0.06 0.37 -0.07 0.00 0.14 0.24 -0.05 0.03 -0.13 0.25 0.08 -0.10 0.02 -0.06 0.23 -0.09 0.01 0.03 0.00 -0.03 0.06 0.00 -0.04 0.07 -0.07 -0.04 0.05 -0.09 0.00 -0.13 0.04 0.02 0.18 -0.29 -0.01 0.12 -0.14 -0.05 0.03 -0.07 -0.03 -0.02 0.01 -0.04 0.02 -0.12 -0.09 -0.03 -0.04 0.08 -0.26 -0.14 -0.01 -0.34 0.54 0.24 -0.09 0.17 0.07 0.04 0.03 0.01 -0.01 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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="18">7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">110.08440</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -4.7E-4 -7.3E-4 4.7E-4 0.99999 -0.00522 7.3E-4 0.00522 0.99999</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
                            size="3">4.43234 1.34892 1.10592</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-343.466540</scalar>
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                             units="nonsi:hartree">-343.465596</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-343.507969</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.004</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.495</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.456</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.234</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.074</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.024</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
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