<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235976</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-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00159"
                        y3="0.2796"
                        z3="0.97539"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.17302"
                        y3="0.08912"
                        z3="0.2630"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.99493"
                        y3="-0.37884"
                        z3="-1.48443"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.33174"
                        y3="0.25797"
                        z3="0.99691"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.6196"
                        y3="0.02984"
                        z3="0.25628"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.13987"
                        y3="0.00706"
                        z3="0.07373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.23586"
                        y3="1.08814"
                        z3="-0.42853"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.20781"
                        y3="-1.24399"
                        z3="0.24116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.43199"
                        y3="0.87232"
                        z3="-1.11809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.40397"
                        y3="-1.45351"
                        z3="-0.4502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.01846"
                        y3="-0.39722"
                        z3="-1.13035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.56898"
                        y3="0.15998"
                        z3="0.4093"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22881"
                        y3="0.31243"
                        z3="0.9962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.70521"
                        y3="0.41182"
                        z3="1.19722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76469"
                        y3="-0.2356"
                        z3="-0.93513"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.97529"
                        y3="0.26595"
                        z3="0.63671"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.08131"
                        y3="-0.13077"
                        z3="-0.70666"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.26071"
                        y3="-0.39917"
                        z3="1.88989"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.28089"
                        y3="1.29019"
                        z3="1.40463"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.09591"
                        y3="0.70294"
                        z3="-0.77933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.07518"
                        y3="-1.03421"
                        z3="-0.28047"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.78396"
                        y3="2.07813"
                        z3="-0.42373"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.73402"
                        y3="-2.07027"
                        z3="0.76756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.90808"
                        y3="1.69631"
                        z3="-1.64754"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.85827"
                        y3="-2.44319"
                        z3="-0.45888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.94996"
                        y3="-0.56272"
                        z3="-1.66752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19449"
                        y3="0.61624"
                        z3="2.05472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.59951"
                        y3="0.71882"
                        z3="2.23783"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.90952"
                        y3="-0.44463"
                        z3="-1.5941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.86819"
                        y3="0.45558"
                        z3="1.22779"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.05713"
                        y3="-0.25834"
                        z3="-1.18948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C14H14N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/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-13060.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=000235976.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">000235976</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 6 13 15 17 5 6 18 19 7 8 20 21 9 22 10 23 11 24 11 25 26 13 14 15 27 16 28 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3842 1.4799 1.3047 1.3549 1.3589 1.503 1.5283 1.111 1.111 1.4031 1.4032 1.1018 1.1018 1.3974 1.0883 1.3974 1.0883 1.3985 1.089 1.3986 1.089 1.0879 1.471 1.4054 1.415 1.1018 1.3959 1.0901 1.0997 1.4047 1.0875 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 1 15 5 5 5 6 6 18 4 4 7 1 1 1 4 4 20 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 13 13 14 2 2 12 12 12 16 3 3 12 14 14 17 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 13 17 6 18 19 18 19 19 7 8 8 4 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 14 15 15 12 27 27 16 28 28 12 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">108.2905 111.8434 118.33 110.2205 111.1661 111.1662 109.7884 109.7862 104.5754 120.1551 120.151 119.6933 101.7265 108.9435 108.9429 113.2734 113.2748 110.2224 120.019 120.1063 119.8747 120.0188 120.1039 119.8773 120.2298 119.8183 119.9518 120.2299 119.8214 119.9487 119.809 120.0971 120.0939 119.6244 122.2812 118.0944 119.6909 124.1877 116.1214 119.4551 120.4802 120.0646 122.7067 116.3003 120.993 118.828 120.7031 120.4689 122.5857 115.9967 121.4176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 2 2 2 1 1 17 17 15 15 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 8 8 4 4 7 7 5 5 22 22 5 5 23 23 7 7 24 24 8 8 25 25 14 14 15 15 13 13 15 15 13 13 14 14 12 12 28 28 14 14 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">2 6 6 6 13 13 15 15 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">13 4 20 21 12 27 12 29 16 31 7 8 7 8 7 8 1 20 21 1 20 21 1 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 2 27 2 27 16 28 16 28 3 29 3 29 17 30 17 30 3 31 3 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">179.993 -179.9943 -60.1335 60.1436 179.9983 -0.0127 -0.0023 179.994 0.0019 -179.9987 -89.8524 89.8423 148.1759 -32.1293 32.1165 -148.1887 -179.9968 63.2464 -63.2401 -57.2138 -173.9706 59.5429 57.2214 -59.5354 173.9781 179.891 -0.1217 0.1949 -179.8178 -179.8904 0.1227 -0.1942 179.8189 -0.0804 179.93 179.9323 -0.0573 0.0791 -179.9314 -179.934 0.0555 -0.0356 179.9723 179.954 -0.038 0.0363 -179.9717 -179.9532 0.0388 179.4663 -0.5236 -0.5419 179.4682 179.9944 -0.0127 0.0023 179.9951 -179.9917 0.0122 0.0003 -179.9959 -0.0027 179.9964 -179.9956 0.0036 0.0006 -179.9988 -179.9985 0.0021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 6912 LenP2D= 22502.</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= 198 RedAO= T EigKep= 1.06D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 5 out of a maximum of 162</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="87">0.00391 0.00620 0.00725 0.01138 0.01504 0.01516 0.01700 0.01771 0.01963 0.02021 0.02062 0.02063 0.02081 0.02081 0.02085 0.02089 0.02104 0.02108 0.02111 0.02113 0.02116 0.02117 0.02207 0.02951 0.04367 0.05404 0.05535 0.05590 0.09073 0.10559 0.12626 0.13394 0.15562 0.15948 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.19216 0.21972 0.21993 0.22000 0.22011 0.22574 0.22650 0.23100 0.23451 0.23535 0.24988 0.25045 0.26316 0.29904 0.32446 0.32496 0.33009 0.33201 0.33488 0.33522 0.33742 0.34002 0.34114 0.34800 0.34894 0.34928 0.34972 0.35015 0.35050 0.35108 0.36007 0.40581 0.41632 0.41656 0.42879 0.44402 0.44927 0.45286 0.45524 0.45856 0.45906 0.49605 0.51482 0.53343 0.69420</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.35251347D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00249620 0.00000335 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000170 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.74512 2.80406 2.48939 2.57071 2.58953 2.87900 2.90742 2.08884 2.08867 2.68068 2.68069 2.08973 2.08988 2.67036 2.07383 2.67035 2.07389 2.67231 2.07095 2.67234 2.07090 2.07059 2.77370 2.68635 2.69863 2.08439 2.66540 2.07231 2.06958 2.67076 2.06800 2.07073 1.89513 1.91865 2.05228 1.93153 1.93231 1.93265 1.89508 1.89500 1.87574 2.10718 2.10699 2.06861 1.85351 1.90446 1.90489 1.94998 1.94928 1.90053 2.10911 2.08415 2.08989 2.10922 2.08421 2.08973 2.09645 2.09228 2.09445 2.09634 2.09236 2.09448 2.08663 2.09815 2.09840 2.08907 2.14442 2.04969 2.11126 2.10755 2.06437 2.08447 2.09448 2.10423 2.15914 2.03410 2.08994 2.07164 2.11309 2.09846 2.14915 2.02118 2.11285 -3.13492 -3.11629 -1.01187 1.06308 -3.13734 0.00269 0.00043 3.14112 0.00039 -3.14114 -1.55743 1.55306 2.62357 -0.54913 0.54487 -2.62783 -3.13637 1.07208 -1.06150 -1.01213 -3.08686 1.06274 1.02222 -1.05252 3.09708 3.11078 -0.03911 -0.00038 3.13292 -3.11054 0.03928 0.00062 -3.13274 -0.00083 3.13689 -3.13410 0.00361 0.00035 -3.13727 3.13369 -0.00393 0.00180 3.13933 -3.13591 0.00162 -0.00157 -3.13909 3.13605 -0.00147 -3.13953 0.00359 0.00424 -3.13582 -3.13902 0.00202 0.00051 3.14155 3.13859 -0.00208 -0.00087 -3.14154 0.00023 3.14132 -3.14081 0.00028 -0.00072 3.14081 3.14137 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00046 -0.00019 -0.00022 0.00000 -0.00013 -0.00007 0.00009 0.00007 0.00006 0.00007 0.00007 0.00000 0.00002 0.00011 -0.00002 0.00011 -0.00002 0.00009 0.00003 0.00009 0.00003 0.00001 0.00034 -0.00006 0.00005 -0.00001 0.00007 0.00001 -0.00004 0.00011 0.00003 -0.00001 0.00012 0.00029 0.00008 0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 0.00007 0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00013 -0.00014 0.00000 0.00003 -0.00003 -0.00004 -0.00003 0.00007 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 -0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">0.00129 -0.00029 0.00000 -0.00008 -0.00001 0.00013 0.00024 -0.00001 -0.00002 -0.00009 -0.00009 -0.00005 -0.00003 -0.00008 -0.00009 -0.00008 -0.00009 -0.00013 -0.00006 -0.00013 -0.00006 -0.00007 0.00000 -0.00012 -0.00006 -0.00004 -0.00010 -0.00008 0.00005 -0.00012 -0.00007 0.00001 0.00010 -0.00060 0.00009 -0.00007 0.00015 0.00015 -0.00003 -0.00002 -0.00019 0.00000 0.00002 -0.00002 0.00014 0.00022 0.00024 -0.00020 -0.00024 -0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00007 -0.00010 0.00003 0.00005 -0.00010 0.00005 0.00000 -0.00002 0.00003 -0.00007 -0.00002 0.00009 0.00006 0.00001 -0.00007 -0.00010 -0.00001 0.00011 0.00024 0.00085 0.00081 0.00093 0.00000 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00015 -0.00007 -0.00017 -0.00003 -0.00013 0.00014 -0.00010 0.00037 0.00027 0.00003 0.00050 0.00001 -0.00023 0.00025 -0.00015 -0.00012 -0.00005 -0.00003 0.00015 0.00014 0.00006 0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00006 0.00002 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00040 0.00036 0.00043 0.00038 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">0.00067 -0.00064 -0.00036 0.00000 -0.00023 -0.00039 0.00015 0.00023 0.00021 0.00020 0.00019 0.00006 0.00012 0.00026 0.00001 0.00026 0.00001 0.00028 0.00011 0.00028 0.00011 0.00007 0.00092 -0.00008 0.00014 0.00000 0.00021 0.00008 -0.00015 0.00032 0.00014 -0.00005 0.00003 0.00103 0.00024 0.00039 0.00024 0.00031 -0.00005 -0.00001 -0.00092 -0.00017 -0.00018 0.00036 -0.00032 0.00019 0.00019 -0.00013 -0.00031 0.00040 -0.00022 0.00016 0.00006 -0.00022 0.00017 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00006 -0.00013 0.00007 -0.00006 0.00090 -0.00084 0.00003 0.00018 -0.00021 -0.00017 -0.00020 0.00037 -0.00011 -0.00008 0.00019 -0.00007 -0.00005 0.00012 -0.00025 0.00203 0.00179 0.00249 0.00091 0.00029 -0.00021 0.00006 -0.00010 0.00001 -0.00082 -0.00041 -0.00118 -0.00076 -0.00037 0.00004 0.00018 0.00023 0.00004 0.00069 0.00074 0.00055 -0.00044 -0.00039 -0.00058 0.00060 0.00069 0.00021 0.00030 -0.00060 -0.00065 -0.00020 -0.00026 -0.00004 -0.00010 -0.00013 -0.00019 0.00003 0.00009 0.00008 0.00015 -0.00014 -0.00009 -0.00008 -0.00003 0.00015 0.00009 0.00008 0.00003 0.00061 0.00121 0.00058 0.00118 -0.00025 -0.00017 -0.00023 -0.00014 0.00040 0.00012 0.00037 0.00010 -0.00005 0.00000 -0.00013 -0.00008 0.00022 0.00011 0.00017 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">0.00197 -0.00093 -0.00037 -0.00007 -0.00024 -0.00027 0.00039 0.00021 0.00020 0.00011 0.00010 0.00001 0.00009 0.00019 -0.00008 0.00018 -0.00008 0.00015 0.00005 0.00014 0.00005 -0.00001 0.00092 -0.00019 0.00008 -0.00004 0.00011 0.00000 -0.00011 0.00020 0.00007 -0.00004 0.00013 0.00044 0.00033 0.00032 0.00039 0.00046 -0.00008 -0.00003 -0.00112 -0.00017 -0.00015 0.00033 -0.00019 0.00040 0.00042 -0.00033 -0.00056 0.00028 -0.00022 0.00016 0.00006 -0.00023 0.00018 0.00005 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00005 -0.00002 -0.00004 0.00013 -0.00023 0.00010 -0.00001 0.00080 -0.00079 0.00003 0.00016 -0.00019 -0.00024 -0.00022 0.00046 -0.00005 -0.00007 0.00012 -0.00016 -0.00006 0.00023 -0.00001 0.00288 0.00260 0.00342 0.00092 0.00034 -0.00022 0.00002 -0.00011 0.00000 -0.00088 -0.00056 -0.00125 -0.00093 -0.00040 -0.00009 0.00032 0.00013 0.00041 0.00096 0.00077 0.00105 -0.00043 -0.00062 -0.00034 0.00046 0.00057 0.00016 0.00027 -0.00044 -0.00051 -0.00015 -0.00021 -0.00003 -0.00008 -0.00015 -0.00020 0.00001 0.00006 0.00008 0.00013 -0.00011 -0.00003 -0.00006 0.00002 0.00012 0.00004 0.00006 -0.00002 0.00101 0.00157 0.00101 0.00156 -0.00025 -0.00015 -0.00025 -0.00015 0.00040 0.00016 0.00040 0.00015 -0.00004 0.00002 -0.00015 -0.00008 0.00024 0.00012 0.00018 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.74709 2.80313 2.48903 2.57064 2.58928 2.87873 2.90781 2.08906 2.08887 2.68079 2.68079 2.08974 2.08997 2.67055 2.07375 2.67053 2.07380 2.67246 2.07100 2.67248 2.07095 2.07059 2.77462 2.68615 2.69871 2.08435 2.66551 2.07231 2.06948 2.67096 2.06807 2.07069 1.89525 1.91908 2.05260 1.93185 1.93271 1.93311 1.89500 1.89496 1.87462 2.10701 2.10683 2.06894 1.85332 1.90487 1.90531 1.94965 1.94873 1.90080 2.10890 2.08430 2.08995 2.10899 2.08438 2.08978 2.09647 2.09229 2.09442 2.09638 2.09237 2.09443 2.08669 2.09813 2.09836 2.08920 2.14419 2.04979 2.11125 2.10835 2.06359 2.08450 2.09464 2.10404 2.15890 2.03388 2.09040 2.07159 2.11302 2.09858 2.14899 2.02112 2.11308 -3.13493 -3.11341 -1.00927 1.06650 -3.13643 0.00302 0.00021 3.14114 0.00028 -3.14114 -1.55831 1.55250 2.62232 -0.55006 0.54447 -2.62792 -3.13604 1.07222 -1.06109 -1.01117 -3.08609 1.06379 1.02179 -1.05313 3.09674 3.11123 -0.03854 -0.00023 3.13319 -3.11098 0.03877 0.00048 -3.13296 -0.00086 3.13681 -3.13425 0.00342 0.00036 -3.13721 3.13377 -0.00380 0.00170 3.13930 -3.13597 0.00164 -0.00145 -3.13905 3.13611 -0.00149 -3.13852 0.00516 0.00525 -3.13426 -3.13927 0.00187 0.00026 3.14140 3.13899 -0.00192 -0.00048 -3.14138 0.00018 3.14134 -3.14096 0.00020 -0.00048 3.14094 3.14155 -0.00022</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">0.000463 0.000069 0.008231 0.002496</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">-1.468341e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 6 13 15 17 5 6 18 19 7 8 20 21 9 22 10 23 11 24 11 25 26 13 14 15 27 16 28 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4527 1.4838 1.3173 1.3604 1.3703 1.5235 1.5385 1.1054 1.1053 1.4186 1.4186 1.1058 1.1059 1.4131 1.0974 1.4131 1.0975 1.4141 1.0959 1.4141 1.0959 1.0957 1.4678 1.4216 1.4281 1.103 1.4105 1.0966 1.0952 1.4133 1.0943 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 1 15 5 5 5 6 6 18 4 4 7 1 1 1 4 4 20 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 13 13 14 2 2 12 12 12 16 3 3 12 14 14 17 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 13 17 6 18 19 18 19 19 7 8 8 4 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 14 15 15 12 27 27 16 28 28 12 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">108.5829 109.9303 117.5868 110.6686 110.7134 110.7326 108.5801 108.5754 107.472 120.7325 120.7214 118.5228 106.1981 109.1177 109.1421 111.7257 111.6856 108.8923 120.8434 119.4128 119.7421 120.8495 119.4163 119.7325 120.1177 119.8787 120.0032 120.1113 119.8834 120.0049 119.5552 120.215 120.2294 119.6949 122.8663 117.4387 120.9661 120.7539 118.2799 119.4316 120.005 120.5634 123.7096 116.5455 119.7449 118.696 121.0712 120.2328 123.1372 115.8053 121.0574</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 2 2 2 1 1 17 17 15 15 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 8 8 4 4 7 7 5 5 22 22 5 5 23 23 7 7 24 24 8 8 25 25 14 14 15 15 13 13 15 15 13 13 14 14 12 12 28 28 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">2 6 6 6 13 13 15 15 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">13 4 20 21 12 27 12 29 16 31 7 8 7 8 7 8 1 20 21 1 20 21 1 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 2 27 2 27 16 28 16 28 3 29 3 29 17 30 17 30 3 31 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-179.6177 -178.5502 -57.9758 60.9098 -179.7565 0.1538 0.0244 179.9728 0.0226 -179.9742 -89.2342 88.9837 150.3195 -31.4627 31.2188 -150.5634 -179.7007 61.4258 -60.8197 -57.9906 -176.8642 60.8903 58.5687 -60.3049 177.4496 178.2343 -2.2408 -0.0221 179.5029 -178.2208 2.2504 0.0358 -179.4931 -0.0475 179.7303 -179.571 0.2069 0.0201 -179.7524 179.5474 -0.2251 0.1033 179.8702 -179.6742 0.0926 -0.0898 -179.8566 179.6825 -0.0843 -179.8816 0.2059 0.2432 -179.6693 -179.8527 0.1158 0.0292 179.9977 179.8278 -0.119 -0.0501 -179.9969 0.0131 179.9842 -179.9552 0.0159 -0.0412 179.9554 179.9874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.001585"
                                 y3="0.279604"
                                 z3="0.975391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.173025"
                                 y3="0.089122"
                                 z3="0.263003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.994934"
                                 y3="-0.378839"
                                 z3="-1.484427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.331744"
                                 y3="0.257969"
                                 z3="0.996912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.619595"
                                 y3="0.02984"
                                 z3="0.256275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.139875"
                                 y3="0.007059"
                                 z3="0.073732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.235857"
                                 y3="1.088144"
                                 z3="-0.428528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.207807"
                                 y3="-1.243991"
                                 z3="0.241164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.431987"
                                 y3="0.872323"
                                 z3="-1.118093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.403973"
                                 y3="-1.453511"
                                 z3="-0.450202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.01846"
                                 y3="-0.397218"
                                 z3="-1.130347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.568975"
                                 y3="0.159983"
                                 z3="0.409298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.228809"
                                 y3="0.312429"
                                 z3="0.996199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.705215"
                                 y3="0.41182"
                                 z3="1.197223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.764693"
                                 y3="-0.235598"
                                 z3="-0.935126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.975293"
                                 y3="0.265947"
                                 z3="0.636711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.081311"
                                 y3="-0.130766"
                                 z3="-0.706657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.260711"
                                 y3="-0.399168"
                                 z3="1.889888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.280887"
                                 y3="1.290188"
                                 z3="1.40463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.095912"
                                 y3="0.702939"
                                 z3="-0.779333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.075181"
                                 y3="-1.034214"
                                 z3="-0.280467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.783958"
                                 y3="2.078126"
                                 z3="-0.423729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.734024"
                                 y3="-2.070266"
                                 z3="0.767562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.908079"
                                 y3="1.696312"
                                 z3="-1.647538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.85827"
                                 y3="-2.443193"
                                 z3="-0.458877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.949955"
                                 y3="-0.562716"
                                 z3="-1.66752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.194493"
                                 y3="0.61624"
                                 z3="2.054716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.599506"
                                 y3="0.718823"
                                 z3="2.237834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.909516"
                                 y3="-0.44463"
                                 z3="-1.594103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.86819"
                                 y3="0.455578"
                                 z3="1.227791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.05713"
                                 y3="-0.258337"
                                 z3="-1.189482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13250 0.85912 0.96070 0.94246 0.92500 1.31091 1.14136 0.15582 0.45652 0.35371 1.16007 0.82989 0.92350 0.78285 0.83383 0.88401 1.09450 -0.05307 0.27552 0.22942 1.15977 0.83033 0.89179 0.73469 0.93527 0.83821 1.15010 -0.12985 0.28769 0.29858 1.17421 0.81417 0.72040 0.70327 0.86626 0.94006 0.89109 0.08617 0.24882 0.14718 1.17438 0.81399 0.75678 0.37315 0.86987 0.91706 0.81001 -0.05208 -0.21464 0.06512 1.17448 0.81405 0.75739 0.60038 0.74375 0.96959 0.85879 0.04228 0.22061 0.09662 1.17436 0.81403 0.75266 0.53496 0.88508 0.92710 0.81788 0.12739 0.19632 0.18415 1.17436 0.81403 0.75266 0.53495 0.88548 0.92098 0.82359 0.13094 0.14815 0.22875 1.17439 0.81412 0.75644 0.50733 0.88184 0.92575 0.81257 0.07871 0.07468 0.20164 1.17439 0.81412 0.75644 0.50734 0.88143 0.93199 0.80674 0.07491 0.12806 0.15201 1.17439 0.81415 0.75534 0.51978 0.89577 0.90902 0.81719 0.17304 -0.01196 0.19862 1.17435 0.81401 0.76158 0.38927 0.91245 0.78960 0.91601 -0.13374 0.18250 -0.20458 1.17434 0.81409 0.76707 0.51956 0.89061 0.79782 0.92599 0.06185 0.21815 0.19309 1.17438 0.81406 0.75812 0.51471 0.92942 0.76239 0.93017 0.00564 0.23307 0.17884 1.17440 0.81405 0.76307 0.55655 0.91255 0.75982 0.91552 0.15820 0.20194 0.17750 1.17438 0.81414 0.75821 0.49282 0.94089 0.77097 0.91571 0.08276 0.22231 0.01202 1.17442 0.81420 0.76897 0.49388 0.92159 0.76445 0.90035 0.12746 0.21542 0.15666 0.50902 0.26123 0.50902 0.26125 0.51537 0.25135 0.51538 0.25137 0.51990 0.23850 0.51990 0.23850 0.51947 0.25077 0.51947 0.25078 0.51939 0.24718 0.50969 0.25849 0.51740 0.24318 0.51144 0.21387 0.51689 0.24758 0.51598 0.24118</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0298 0.7160 2.4619</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4657 -96.3162 -101.3235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4305 18.0275 -1.2966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5695 -1.2811 -6.2884 5.4305 18.0275 -1.2966</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.4360 -2.2963 23.9981 -31.7232 11.9429 32.7798 -3.7976 8.3664 0.5567 9.2803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9628.4865 -369.0866 -599.4876 67.1142 389.6903 -112.0711 -44.4478 -127.7594 -34.9374 -1826.4348 -1937.0915 -163.9345 -27.5814 -55.0979 -23.1100</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.020664"
                                 y3="0.278496"
                                 z3="1.031761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.212756"
                                 y3="0.072195"
                                 z3="0.227672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.092285"
                                 y3="-0.339884"
                                 z3="-1.536585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.396042"
                                 y3="0.290954"
                                 z3="1.076264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.686426"
                                 y3="0.048881"
                                 z3="0.303366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.170836"
                                 y3="0.022024"
                                 z3="0.185391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.296098"
                                 y3="1.095208"
                                 z3="-0.435411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.284392"
                                 y3="-1.2372"
                                 z3="0.276017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.472662"
                                 y3="0.863941"
                                 z3="-1.183108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.460766"
                                 y3="-1.473625"
                                 z3="-0.470356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.05876"
                                 y3="-0.422841"
                                 z3="-1.203876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.631512"
                                 y3="0.148829"
                                 z3="0.380057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.288825"
                                 y3="0.28542"
                                 z3="0.957036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.774277"
                                 y3="0.38289"
                                 z3="1.192533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.856126"
                                 y3="-0.211773"
                                 z3="-0.98334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.061867"
                                 y3="0.253112"
                                 z3="0.631553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.175601"
                                 y3="-0.107779"
                                 z3="-0.730156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.340251"
                                 y3="-0.369735"
                                 z3="1.960694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.346323"
                                 y3="1.334263"
                                 z3="1.437755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.145254"
                                 y3="0.697063"
                                 z3="-0.690132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.145263"
                                 y3="-1.025247"
                                 z3="-0.169039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.850416"
                                 y3="2.097906"
                                 z3="-0.417936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.829696"
                                 y3="-2.055337"
                                 z3="0.848999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.932917"
                                 y3="1.684872"
                                 z3="-1.744567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.911653"
                                 y3="-2.472421"
                                 z3="-0.477057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.972243"
                                 y3="-0.603432"
                                 z3="-1.781385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.202909"
                                 y3="0.573085"
                                 z3="2.018404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.65045"
                                 y3="0.662232"
                                 z3="2.245723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.002645"
                                 y3="-0.400671"
                                 z3="-1.643114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.959844"
                                 y3="0.427255"
                                 z3="1.232295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.156638"
                                 y3="-0.21868"
                                 z3="-1.205556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.452654 0.000000 5.718404 4.281723 0.000000 2.417148 3.713676 7.956129 0.000000 3.784943 4.899822 8.977879 1.523503 0.000000 1.483843 2.384494 6.505602 1.538541 2.518498 0.000000 4.631851 5.642137 9.561057 2.557772 1.418553 3.362200 0.000000 4.626228 5.651149 9.592329 2.557638 1.418561 3.359775 2.438523 0.000000 5.951892 6.878371 10.639185 3.859879 2.462635 4.592094 1.413095 2.820608 0.000000 5.947466 6.885688 10.667197 3.859832 2.462712 4.590258 2.820741 1.413090 2.443844 0.000000 6.515316 7.427607 11.156316 4.373105 2.849960 5.100959 2.449896 2.449826 1.414126 1.414141 0.000000 3.671479 2.424762 2.458905 6.069292 7.319022 4.807963 8.025436 8.037004 9.265034 9.274970 9.835498 0.000000 2.269402 1.317331 3.803753 4.686387 6.015551 3.554442 6.779076 6.781543 8.071901 8.073898 8.651783 1.467777 0.000000 4.757477 3.702961 2.841059 7.171851 8.513852 6.040606 9.242798 9.247928 10.529713 10.534133 11.124149 1.421554 2.498486 0.000000 4.360249 2.921402 1.360361 6.601841 7.655954 5.166327 8.274490 8.300934 9.392729 9.415938 9.919584 1.428053 2.543362 2.435375 0.000000 6.054499 4.869264 2.447970 8.469678 9.755954 7.250135 10.446769 10.459088 11.692369 11.703286 12.277432 2.445558 3.787194 1.410471 2.772958 0.000000 6.413799 5.057633 1.370319 8.768991 9.917271 7.404404 10.544692 10.568795 11.697497 11.719132 12.247582 2.787617 4.255379 2.429238 2.335569 1.413304 0.000000 2.618595 3.977754 8.214283 1.105368 2.175813 2.161645 3.422385 2.714833 4.606240 4.106847 4.883097 6.199135 4.781726 7.195348 6.862024 8.529370 8.934709 0.000000 2.623376 3.965370 8.184275 1.105279 2.175988 2.161517 2.714318 3.423181 4.106595 4.607046 4.883423 6.185344 4.776584 7.188059 6.835371 8.515663 8.910808 1.782446 0.000000 2.121197 2.606345 6.379547 2.202170 2.804413 1.105836 3.186098 3.811693 4.358594 4.835683 5.065636 4.925784 3.830862 6.219644 5.091733 7.340745 7.365071 3.097250 2.525172 0.000000 2.121568 2.630972 6.422376 2.201729 2.799004 1.105916 3.807236 3.177598 4.829467 4.349183 5.057295 4.949499 3.844327 6.235197 5.132126 7.363279 7.399436 2.528528 3.097034 1.799414 0.000000 4.516318 5.491450 9.336278 2.759151 2.178456 3.442883 1.097424 3.434070 2.177117 3.918138 3.442187 7.772704 6.547208 8.939811 8.065053 10.136965 10.270518 3.745361 2.507795 3.058489 4.139310 0.000000 4.506157 5.508064 9.393377 2.759002 2.178526 3.438800 3.434120 1.097454 3.918033 2.177034 3.442102 7.794092 6.551878 8.949375 8.113449 10.159687 10.314683 2.509096 3.746521 4.141360 3.050191 4.342232 0.000000 6.717962 7.586244 11.211511 4.733876 3.452133 5.400669 2.177331 3.916491 1.095901 3.438407 2.179596 9.917245 8.766651 11.178807 10.000105 12.311407 12.282461 5.554964 4.807677 5.000932 5.722645 2.503469 5.013910 0.000000 6.710921 7.597955 11.258640 4.733769 3.452197 5.397819 3.916598 2.177354 3.438392 1.095874 2.179607 9.933660 8.769843 11.186127 10.038743 12.329750 12.318981 4.808204 5.555981 5.727966 4.990758 5.013989 2.503384 4.346277 0.000000 7.588961 8.454998 12.069889 5.468793 3.945667 6.157575 3.443657 3.443705 2.181711 2.181878 1.095709 10.847918 9.698266 12.157210 10.864798 13.283221 13.199111 5.959288 5.959585 6.069260 6.060633 4.347645 4.347706 2.513541 2.513810 0.000000 2.412974 2.106660 4.671183 4.702933 6.156331 3.878886 6.966413 6.956875 8.321579 8.313534 8.923572 2.214741 1.103012 2.707429 3.515621 4.113064 4.878569 4.640317 4.648877 4.308333 4.306951 6.701013 6.683444 9.032590 9.019343 10.000300 0.000000 4.801654 4.029692 3.937678 7.152520 8.582101 6.208236 9.349688 9.344463 10.689948 10.685301 11.303288 2.186899 2.716611 1.096619 3.438267 2.182893 3.431451 7.072206 7.075258 6.496972 6.501458 9.023357 9.013817 11.356755 11.348903 12.365536 2.459691 0.000000 4.063058 2.631947 2.093236 6.084340 6.981013 4.576029 7.547705 7.581804 8.581473 8.611383 9.072072 2.188754 2.782272 3.434172 1.095177 3.867865 3.314653 6.444760 6.411958 4.395254 4.446137 7.396512 7.458514 9.176277 9.225863 9.977907 3.872272 4.355235 0.000000 6.943671 5.845028 3.426803 9.358180 10.693415 8.207811 11.398405 11.406915 12.672493 12.680059 13.271837 3.446974 4.681272 2.186379 3.866583 1.094339 2.180026 9.362560 9.352519 8.334334 8.352620 11.062371 11.078102 13.291599 13.304339 14.291523 4.823657 2.532893 4.961135 0.000000 7.494992 6.121150 2.094236 9.834639 10.950820 8.446271 11.553553 11.581433 12.675638 12.700956 13.216975 3.882750 5.350376 3.433418 3.307992 2.189995 1.095782 10.011936 9.985239 8.368133 8.405146 11.275733 11.326696 13.238221 13.281201 14.145843 5.963241 4.355262 4.180937 2.529640 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7935429 0.1202419 0.1175978</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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 6871 LenP2D= 22314.</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= 198 RedAO= T EigKep= 1.15D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31.</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">-725.372323646617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.434799032657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062475386040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.511689000462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076889967805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.253257383298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.258431617164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.553340948326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300083565029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578372426492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025031478166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578949599187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000577172695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.579002586668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052987481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.579018166660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015579992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938006073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080160587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578936556083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001449991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938406230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001850147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938369567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938428229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938430228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938430309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.578938430352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-725.578938430</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">7.226192706017e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.702062140464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.247269879963e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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">-4.05135209e-01 2.81695130e-01 9.68603818e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020936882 0.002641650 0.010090260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021165158 -0.004272954 -0.015625522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066916 -0.003180745 -0.010828648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002195351 0.002066214 0.007166770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004677866 0.002411230 0.008226169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030917 0.004095452 0.014415793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955799 0.003393389 -0.001202039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001090518 -0.003381447 0.000782235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004559065 0.008484710 -0.006056865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351841 -0.010562896 -0.000603160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008712306 -0.001567765 -0.004971883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016056998 0.000501523 0.002574822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019242678 0.000712103 0.001683713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609985 0.001999454 0.007006668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000783192 -0.002457517 -0.008248321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009153911 0.000494908 0.001218752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006087524 -0.000640821 -0.002604607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001508596 -0.001271374 -0.005017665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001527064 -0.001558304 -0.004957379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266997 0.000555241 -0.001932492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316305 -0.001501439 -0.001309904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002652890 0.005109501 0.001050222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002764998 -0.003740220 0.003594274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002401842 0.003526637 -0.002349138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002296891 -0.004272961 -0.000097367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004640561 -0.000760989 -0.002496576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553389 0.000164169 0.000596613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393231 0.001207111 0.004124102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001703118 0.000994649 0.003318477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004400116 0.000693292 0.002066108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022463 0.000118197 0.000386588</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021165158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006009142</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586224761529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586364697808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139936278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586362660494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002037313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586366240706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003580212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285234778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081005928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285221723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285394535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285466557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285491984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285493698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285493751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586285493754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-725.586285494</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.219717808332e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.676504969375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234901392819e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="198">-18.809068 -14.057352 -14.004839 -9.950267 -9.947384 -9.942428 -9.940991 -9.939131 -9.933790 -9.925576 -9.920746 -9.909533 -9.909498 -9.908550 -9.908459 -9.908090 -9.908068 -0.988628 -0.870114 -0.814382 -0.781219 -0.744138 -0.717254 -0.700191 -0.676724 -0.651845 -0.601469 -0.580294 -0.564233 -0.549099 -0.528199 -0.523667 -0.478038 -0.472630 -0.458186 -0.435637 -0.429373 -0.425729 -0.407373 -0.400338 -0.398391 -0.378276 -0.375902 -0.370602 -0.364620 -0.361361 -0.344957 -0.337602 -0.332319 -0.317766 -0.315442 -0.302418 -0.298344 -0.272361 -0.256103 -0.239356 -0.228926 -0.222710 -0.206596 -0.204160 -0.093417 -0.066326 -0.040984 -0.040953 -0.012904 0.021399 0.074470 0.085376 0.089972 0.093934 0.100601 0.104382 0.112290 0.123815 0.128247 0.130790 0.134634 0.141420 0.141804 0.155356 0.159304 0.164712 0.183862 0.187432 0.188459 0.199191 0.205361 0.221516 0.226987 0.228504 0.237291 0.246829 0.260066 0.260345 0.272685 0.277717 0.278113 0.283270 0.297747 0.300366 0.307653 0.316107 0.320904 0.323631 0.330615 0.338818 0.347452 0.350762 0.358356 0.366764 0.367905 0.378505 0.387827 0.393172 0.394846 0.399276 0.404693 0.405051 0.408847 0.414204 0.421266 0.430908 0.434295 0.442252 0.452926 0.477049 0.482984 0.484163 0.497161 0.510106 0.520852 0.548995 0.582990 0.591480 0.594554 0.607266 0.614980 0.625174 0.627305 0.644982 0.650850 0.653192 0.670813 0.686233 0.704442 0.740039 0.749702 0.800837 0.820168 0.851380 0.875047 0.884701 0.904728 0.911346 0.915606 0.918904 0.936037 0.948514 0.969723 0.992595 1.027194 1.028334 1.035329 1.076882 1.078005 1.103556 1.118965 1.144066 1.151086 1.167109 1.175268 1.203299 1.217882 1.267718 1.312295 1.327573 1.345340 1.445380 1.471051 1.485155 1.737002 22.293065 22.312301 22.471176 22.506358 22.550096 22.555531 22.561360 22.601506 22.630710 22.637494 22.658471 22.670582 22.712401 22.772788 31.463473 31.517425 41.497351</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.117232 22.047307 22.046591 15.958517 15.952897 15.955990 15.954566 15.954700 15.955108 15.955260 15.956088 15.956415 15.955445 15.956141 15.956284 15.954418 15.955905 2.453263 1.824741 2.048922 1.496939 1.727513 1.562208 1.723201 1.603859 1.699722 1.685429 1.529760 1.641301 1.428133 1.535106 1.469634 1.444231 1.110402 1.167093 1.088922 1.569275 1.506441 1.356081 1.364893 1.332874 1.440802 1.189097 1.083337 1.330186 1.419887 1.372152 1.593203 1.457704 1.217943 1.129451 1.491718 1.334981 1.429090 1.304977 2.059991 1.134380 1.224078 1.925743 1.888363 1.707927 1.580823 1.449376 1.385771 1.691230 2.800506 1.809467 1.789059 1.528216 1.127038 1.204757 1.172338 1.400805 1.274605 1.170502 1.297207 1.148372 1.328868 1.369194 1.578759 1.264474 1.372694 1.279924 1.467698 1.175955 1.195331 1.535050 1.315339 1.297015 1.149305 1.106222 1.294748 1.136739 1.374030 1.091834 1.399968 1.195750 1.320357 1.348371 1.247175 1.710421 1.367343 1.346130 1.992773 2.059510 1.382068 1.865540 1.920737 1.669912 1.375982 1.748903 2.018007 1.601600 2.213457 2.187852 1.757684 1.822602 1.886424 1.920419 1.701319 2.084375 2.134939 2.409478 1.484278 2.162611 1.900230 2.014106 2.563055 2.104850 1.913172 1.975016 2.224643 2.263198 2.151948 2.684685 2.203527 3.290838 3.147360 2.060146 2.367599 2.021070 1.891448 1.919832 2.281291 1.953699 2.692165 2.215465 2.653859 2.685663 2.667520 2.731443 2.913407 2.851998 2.891145 2.977439 2.817246 2.675365 2.928109 2.858531 2.868030 3.039698 3.064943 3.025484 2.580854 2.704689 2.709521 2.847302 2.670434 2.587270 2.736346 2.706014 2.672393 2.668849 2.782483 2.667657 3.149022 2.791203 3.768280 3.648605 2.936483 5.045679 57.411185 57.408708 57.409921 57.408878 57.406409 57.400785 57.401747 57.402496 57.395251 57.393596 57.383272 57.395909 57.384227 57.381930 80.066747 80.069017 105.845244</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.219717808332D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT978.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T18:45:32.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.238104 0.039491 0.003422 -0.591638 0.486378 -0.277936 -0.413933 -0.413895 -0.227473 -0.227448 -0.245342 0.398568 -0.362578 -0.300797 -0.433603 -0.184195 -0.337388 0.229743 0.229726 0.233283 0.233255 0.241605 0.241599 0.229763 0.229748 0.233436 0.231823 0.239422 0.274692 0.235531 0.242845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13257 0.85910 0.96445 0.94439 0.91174 1.31508 1.11885 0.18134 0.46685 0.36282 1.16022 0.82977 0.93022 0.82085 0.82439 0.87457 1.05827 -0.02234 0.27918 0.23024 1.15981 0.83029 0.89443 0.74779 0.93025 0.83171 1.14610 -0.11927 0.28777 0.29535 1.17423 0.81419 0.72139 0.69871 0.85427 0.94233 0.89274 0.08177 0.25047 0.14994 1.17442 0.81403 0.75581 0.39526 0.85657 0.90789 0.80915 -0.03111 -0.21313 0.05870 1.17447 0.81410 0.75420 0.59820 0.73827 0.96646 0.86351 0.03612 0.21363 0.10540 1.17440 0.81406 0.75229 0.55100 0.87225 0.92094 0.81661 0.13138 0.19244 0.17573 1.17440 0.81406 0.75225 0.55127 0.87235 0.91213 0.82532 0.13279 0.14103 0.22549 1.17442 0.81415 0.75613 0.51943 0.86773 0.91805 0.81635 0.08922 0.07190 0.19690 1.17442 0.81415 0.75614 0.51932 0.86752 0.92508 0.80955 0.08769 0.12726 0.14310 1.17442 0.81418 0.75530 0.53300 0.88254 0.90066 0.81903 0.17509 -0.00799 0.19428 1.17437 0.81403 0.76032 0.40161 0.90536 0.78802 0.91355 -0.13598 0.19209 -0.21285 1.17437 0.81408 0.76987 0.52453 0.88885 0.78581 0.92823 0.04691 0.21816 0.19097 1.17442 0.81408 0.75832 0.53050 0.92122 0.75201 0.92802 0.00702 0.23487 0.17325 1.17441 0.81406 0.76404 0.55680 0.91227 0.75249 0.91501 0.15910 0.20411 0.17712 1.17440 0.81417 0.75783 0.50261 0.93449 0.76588 0.91281 0.08002 0.22794 0.00938 1.17444 0.81421 0.76992 0.49830 0.92035 0.75665 0.89773 0.12512 0.21815 0.15276 0.51115 0.26237 0.51121 0.26251 0.51408 0.26038 0.51431 0.26071 0.51596 0.25013 0.51595 0.25019 0.51605 0.25777 0.51606 0.25778 0.51579 0.25488 0.50819 0.25276 0.51419 0.24806 0.51339 0.21073 0.51343 0.25316 0.51576 0.24047</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.257185 0.014625 -0.004245 -0.580045 0.472414 -0.264356 -0.401085 -0.401092 -0.224291 -0.224240 -0.240503 0.399489 -0.341785 -0.293698 -0.429409 -0.179539 -0.327626 0.226475 0.226274 0.225537 0.224981 0.233912 0.233864 0.226186 0.226155 0.229325 0.239051 0.237754 0.275871 0.233410 0.243777</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">-2.54032514e-01 2.57099690e-01 9.76767332e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6457 0.6535 2.4827</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6472</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.9687 -96.6315 -101.4765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3244 18.5836 -1.4074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3902 -2.2726 -7.1177 5.3244 18.5836 -1.4074</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.2922 -2.5374 25.0095 -33.7336 9.0579 32.5539 -6.5215 7.6981 0.7344 9.7556</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9854.5421 -369.2190 -633.1934 74.8975 446.7542 -116.9382 -42.3059 -109.5420 -34.1174 -1879.4562 -1987.5946 -168.9876 -27.2775 -53.2674 -26.4376</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">-725.5862855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.179E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.41E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9814093,-1.6896066,-5.2918026,3.9585665,13.8164742,-1.046359</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2540325 0.2570997 0.9767673</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.02066356"
                        y3="0.27849636"
                        z3="1.03176109">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000599284 -0.000012768 0.000012573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000611559 0.000011638 0.000033146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000086241 0.000032222 0.000146446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000245971 -0.000071872 -0.000260087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020623 -0.000003106 0.000013743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000306250 0.000061286 0.000084872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000112751 0.000153151 0.000054331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000122147 -0.000095836 0.000124369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000043196 0.000027125 -0.000042226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000038435 -0.000044462 -0.000011552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000068593 -0.000017016 -0.000039778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000439452 0.000019491 0.000012053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000615865 -0.000056030 -0.000101726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000149282 -0.000013024 -0.000032607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000129590 -0.000004726 -0.000083256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000044441 0.000018313 0.000063340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000042239 -0.000062802 -0.000208736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000039771 0.000048049 0.000113387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000044212 0.000027410 0.000108891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022934 0.000017126 0.000009811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000042985 -0.000037400 0.000031855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002746 -0.000017027 -0.000020587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005014 0.000005603 -0.000016323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015605 0.000013862 -0.000016446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016336 -0.000024285 0.000003536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009585 -0.000006398 -0.000001210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000130325 0.000016870 -0.000001964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000027055 0.000009932 0.000012166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000064029 -0.000003009 -0.000009706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000017586 0.000014532 0.000029120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000018782 -0.000006853 -0.000007436</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.21275605"
                        y3="0.07219495"
                        z3="0.2276716"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.09228482"
                        y3="-0.33988379"
                        z3="-1.53658536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.39604233"
                        y3="0.29095365"
                        z3="1.07626419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.6864256"
                        y3="0.04888084"
                        z3="0.30336554"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17083554"
                        y3="0.02202392"
                        z3="0.18539144"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.29609796"
                        y3="1.09520845"
                        z3="-0.43541131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.28439178"
                        y3="-1.23720018"
                        z3="0.27601653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.47266243"
                        y3="0.86394132"
                        z3="-1.18310808"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.46076557"
                        y3="-1.47362509"
                        z3="-0.47035636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.05876049"
                        y3="-0.42284121"
                        z3="-1.20387585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.63151164"
                        y3="0.14882943"
                        z3="0.38005653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28882455"
                        y3="0.28541986"
                        z3="0.95703556"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.77427726"
                        y3="0.38288972"
                        z3="1.19253297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.85612575"
                        y3="-0.2117735"
                        z3="-0.98334004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.06186747"
                        y3="0.25311169"
                        z3="0.63155301"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.17560062"
                        y3="-0.10777857"
                        z3="-0.73015638"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34025118"
                        y3="-0.36973535"
                        z3="1.9606941"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.34632292"
                        y3="1.334263"
                        z3="1.43775485"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14525351"
                        y3="0.69706293"
                        z3="-0.69013222"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.14526313"
                        y3="-1.02524702"
                        z3="-0.16903888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.85041613"
                        y3="2.09790571"
                        z3="-0.41793615"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.82969606"
                        y3="-2.05533698"
                        z3="0.84899936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.93291749"
                        y3="1.68487236"
                        z3="-1.74456654"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.91165323"
                        y3="-2.47242148"
                        z3="-0.47705665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.97224274"
                        y3="-0.60343225"
                        z3="-1.78138455"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.20290901"
                        y3="0.57308452"
                        z3="2.01840382"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6504503"
                        y3="0.66223164"
                        z3="2.24572261"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.00264512"
                        y3="-0.40067078"
                        z3="-1.64311386"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.959844"
                        y3="0.4272548"
                        z3="1.23229502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.15663795"
                        y3="-0.21867997"
                        z3="-1.20555598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235976</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-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.02066"
                        y3="0.2785"
                        z3="1.03176"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.21276"
                        y3="0.0722"
                        z3="0.22767"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.09229"
                        y3="-0.33988"
                        z3="-1.53659"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.39604"
                        y3="0.29095"
                        z3="1.07626"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.68643"
                        y3="0.04888"
                        z3="0.30337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17084"
                        y3="0.02202"
                        z3="0.18539"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2961"
                        y3="1.09521"
                        z3="-0.43541"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.28439"
                        y3="-1.2372"
                        z3="0.27602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.47266"
                        y3="0.86394"
                        z3="-1.18311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.46077"
                        y3="-1.47363"
                        z3="-0.47036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.05876"
                        y3="-0.42284"
                        z3="-1.20388"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.63151"
                        y3="0.14883"
                        z3="0.38006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28883"
                        y3="0.28542"
                        z3="0.95704"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.77428"
                        y3="0.38289"
                        z3="1.19253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.85613"
                        y3="-0.21177"
                        z3="-0.98334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.06187"
                        y3="0.25311"
                        z3="0.63155"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.1756"
                        y3="-0.10778"
                        z3="-0.73016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34025"
                        y3="-0.36974"
                        z3="1.96069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.34632"
                        y3="1.33426"
                        z3="1.43776"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14525"
                        y3="0.69706"
                        z3="-0.69013"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.14526"
                        y3="-1.02525"
                        z3="-0.16904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.85042"
                        y3="2.09791"
                        z3="-0.41794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8297"
                        y3="-2.05534"
                        z3="0.8490"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.93292"
                        y3="1.68487"
                        z3="-1.74457"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.91165"
                        y3="-2.47242"
                        z3="-0.47706"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.97224"
                        y3="-0.60343"
                        z3="-1.78139"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.20291"
                        y3="0.57309"
                        z3="2.0184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.65045"
                        y3="0.66223"
                        z3="2.24572"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.00264"
                        y3="-0.40067"
                        z3="-1.64311"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.95984"
                        y3="0.42726"
                        z3="1.2323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.15664"
                        y3="-0.21868"
                        z3="-1.20556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C14H14N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/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-13536.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=000235976-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">000235976</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000607 0.000141 0.096753 0.031105</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.252878e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">994.0455348470</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.020664"
                                 y3="0.278496"
                                 z3="1.031761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.212756"
                                 y3="0.072195"
                                 z3="0.227672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.092285"
                                 y3="-0.339884"
                                 z3="-1.536585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.396042"
                                 y3="0.290954"
                                 z3="1.076264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.686426"
                                 y3="0.048881"
                                 z3="0.303366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.170836"
                                 y3="0.022024"
                                 z3="0.185391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.296098"
                                 y3="1.095208"
                                 z3="-0.435411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.284392"
                                 y3="-1.2372"
                                 z3="0.276017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.472662"
                                 y3="0.863941"
                                 z3="-1.183108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.460766"
                                 y3="-1.473625"
                                 z3="-0.470356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.05876"
                                 y3="-0.422841"
                                 z3="-1.203876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.631512"
                                 y3="0.148829"
                                 z3="0.380057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.288825"
                                 y3="0.28542"
                                 z3="0.957036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.774277"
                                 y3="0.38289"
                                 z3="1.192533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.856126"
                                 y3="-0.211773"
                                 z3="-0.98334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.061867"
                                 y3="0.253112"
                                 z3="0.631553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.175601"
                                 y3="-0.107779"
                                 z3="-0.730156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.340251"
                                 y3="-0.369735"
                                 z3="1.960694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.346323"
                                 y3="1.334263"
                                 z3="1.437755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.145254"
                                 y3="0.697063"
                                 z3="-0.690132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.145263"
                                 y3="-1.025247"
                                 z3="-0.169039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.850416"
                                 y3="2.097906"
                                 z3="-0.417936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.829696"
                                 y3="-2.055337"
                                 z3="0.848999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.932917"
                                 y3="1.684872"
                                 z3="-1.744567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.911653"
                                 y3="-2.472421"
                                 z3="-0.477057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.972243"
                                 y3="-0.603432"
                                 z3="-1.781385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.202909"
                                 y3="0.573085"
                                 z3="2.018404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.65045"
                                 y3="0.662232"
                                 z3="2.245723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.002645"
                                 y3="-0.400671"
                                 z3="-1.643114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.959844"
                                 y3="0.427255"
                                 z3="1.232295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.156638"
                                 y3="-0.21868"
                                 z3="-1.205556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.452654 0.000000 5.718403 4.281724 0.000000 2.417148 3.713676 7.956128 0.000000 3.784944 4.899822 8.977880 1.523503 0.000000 1.483844 2.384495 6.505602 1.538541 2.518498 0.000000 4.631851 5.642137 9.561057 2.557772 1.418553 3.362199 0.000000 4.626229 5.651149 9.592329 2.557639 1.418561 3.359775 2.438523 0.000000 5.951892 6.878370 10.639184 3.859879 2.462634 4.592093 1.413095 2.820607 0.000000 5.947467 6.885688 10.667197 3.859832 2.462712 4.590258 2.820740 1.413091 2.443844 0.000000 6.515316 7.427606 11.156316 4.373105 2.849959 5.100958 2.449896 2.449826 1.414125 1.414141 0.000000 3.671479 2.424763 2.458905 6.069292 7.319022 4.807964 8.025436 8.037004 9.265034 9.274971 9.835498 0.000000 2.269402 1.317331 3.803753 4.686387 6.015551 3.554443 6.779076 6.781544 8.071901 8.073899 8.651783 1.467777 0.000000 4.757476 3.702961 2.841059 7.171851 8.513852 6.040607 9.242797 9.247928 10.529712 10.534133 11.124148 1.421553 2.498486 0.000000 4.360248 2.921403 1.360361 6.601841 7.655955 5.166328 8.274490 8.300935 9.392729 9.415939 9.919584 1.428053 2.543362 2.435374 0.000000 6.054498 4.869264 2.447970 8.469677 9.755954 7.250135 10.446769 10.459087 11.692368 11.703286 12.277431 2.445557 3.787193 1.410471 2.772957 0.000000 6.413798 5.057633 1.370319 8.768991 9.917272 7.404405 10.544692 10.568795 11.697497 11.719133 12.247582 2.787617 4.255379 2.429238 2.335569 1.413304 0.000000 2.618595 3.977754 8.214283 1.105368 2.175813 2.161645 3.422384 2.714833 4.606240 4.106847 4.883097 6.199135 4.781726 7.195347 6.862024 8.529369 8.934709 0.000000 2.623376 3.965370 8.184275 1.105279 2.175987 2.161517 2.714318 3.423181 4.106595 4.607047 4.883423 6.185345 4.776584 7.188059 6.835371 8.515663 8.910809 1.782445 0.000000 2.121197 2.606345 6.379548 2.202169 2.804413 1.105836 3.186098 3.811693 4.358593 4.835683 5.065635 4.925785 3.830863 6.219645 5.091734 7.340745 7.365072 3.097249 2.525172 0.000000 2.121568 2.630972 6.422376 2.201729 2.799005 1.105916 3.807236 3.177598 4.829467 4.349184 5.057295 4.949499 3.844327 6.235197 5.132126 7.363279 7.399436 2.528528 3.097034 1.799414 0.000000 4.516319 5.491450 9.336279 2.759151 2.178457 3.442882 1.097425 3.434070 2.177117 3.918138 3.442187 7.772705 6.547208 8.939811 8.065054 10.136964 10.270518 3.745361 2.507795 3.058489 4.139310 0.000000 4.506157 5.508063 9.393377 2.759002 2.178526 3.438799 3.434119 1.097454 3.918033 2.177034 3.442102 7.794093 6.551879 8.949375 8.113449 10.159687 10.314683 2.509097 3.746521 4.141360 3.050191 4.342232 0.000000 6.717962 7.586244 11.211511 4.733876 3.452132 5.400668 2.177331 3.916491 1.095901 3.438407 2.179596 9.917245 8.766651 11.178807 10.000105 12.311406 12.282460 5.554963 4.807677 5.000932 5.722645 2.503469 5.013909 0.000000 6.710921 7.597955 11.258640 4.733769 3.452196 5.397818 3.916597 2.177354 3.438391 1.095873 2.179607 9.933660 8.769843 11.186127 10.038743 12.329750 12.318981 4.808205 5.555981 5.727966 4.990758 5.013989 2.503383 4.346276 0.000000 7.588961 8.454998 12.069889 5.468793 3.945668 6.157575 3.443657 3.443706 2.181711 2.181879 1.095710 10.847919 9.698267 12.157210 10.864799 13.283221 13.199112 5.959288 5.959586 6.069260 6.060634 4.347646 4.347706 2.513541 2.513810 0.000000 2.412973 2.106660 4.671183 4.702933 6.156331 3.878886 6.966413 6.956876 8.321578 8.313535 8.923572 2.214742 1.103012 2.707429 3.515622 4.113064 4.878569 4.640317 4.648877 4.308333 4.306951 6.701013 6.683445 9.032590 9.019343 10.000300 0.000000 4.801653 4.029691 3.937678 7.152519 8.582101 6.208237 9.349688 9.344463 10.689947 10.685301 11.303287 2.186899 2.716611 1.096619 3.438267 2.182893 3.431451 7.072206 7.075258 6.496972 6.501458 9.023356 9.013817 11.356754 11.348903 12.365537 2.459691 0.000000 4.063057 2.631947 2.093236 6.084339 6.981014 4.576029 7.547705 7.581804 8.581473 8.611383 9.072072 2.188754 2.782272 3.434173 1.095178 3.867865 3.314653 6.444760 6.411958 4.395254 4.446137 7.396512 7.458514 9.176277 9.225863 9.977907 3.872272 4.355236 0.000000 6.943671 5.845028 3.426802 9.358180 10.693416 8.207812 11.398405 11.406916 12.672493 12.680060 13.271836 3.446973 4.681272 2.186379 3.866583 1.094340 2.180026 9.362560 9.352520 8.334335 8.352620 11.062371 11.078102 13.291599 13.304339 14.291523 4.823657 2.532894 4.961135 0.000000 7.494991 6.121151 2.094236 9.834639 10.950821 8.446271 11.553553 11.581434 12.675638 12.700956 13.216975 3.882750 5.350376 3.433418 3.307991 2.189996 1.095782 10.011936 9.985239 8.368133 8.405146 11.275733 11.326696 13.238221 13.281201 14.145844 5.963241 4.355262 4.180937 2.529640 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.079342"
                                 y3="-1.059684"
                                 z3="-0.027773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.233723"
                                 y3="-0.17837"
                                 z3="0.002104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.030157"
                                 y3="1.801091"
                                 z3="0.046628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.332758"
                                 y3="-1.211397"
                                 z3="-0.064675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.657872"
                                 y3="-0.460496"
                                 z3="-0.028883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.150215"
                                 y3="-0.229731"
                                 z3="0.006275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.270271"
                                 y3="-0.013256"
                                 z3="-1.22773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.287608"
                                 y3="-0.16034"
                                 z3="1.206291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.480439"
                                 y3="0.715616"
                                 z3="-1.194892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.49766"
                                 y3="0.568456"
                                 z3="1.244456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.098079"
                                 y3="1.010061"
                                 z3="0.042675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.657735"
                                 y3="-0.238603"
                                 z3="-0.001533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.342346"
                                 y3="-0.889617"
                                 z3="-0.018945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.836738"
                                 y3="-1.032535"
                                 z3="-0.02243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.820049"
                                 y3="1.179764"
                                 z3="0.033461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.09788"
                                 y3="-0.401058"
                                 z3="-0.008702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.14949"
                                 y3="1.010893"
                                 z3="0.025352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.258564"
                                 y3="-1.914202"
                                 z3="0.785265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.243545"
                                 y3="-1.803542"
                                 z3="-0.993678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.142424"
                                 y3="0.464632"
                                 z3="-0.854348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.164036"
                                 y3="0.359767"
                                 z3="0.941878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.799948"
                                 y3="-0.244433"
                                 z3="-2.191937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.830939"
                                 y3="-0.50646"
                                 z3="2.142271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.942143"
                                 y3="1.049648"
                                 z3="-2.130975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.972666"
                                 y3="0.788029"
                                 z3="2.207313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.03756"
                                 y3="1.573281"
                                 z3="0.069879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.305003"
                                 y3="-1.991512"
                                 z3="-0.051644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.761003"
                                 y3="-2.126201"
                                 z3="-0.049502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.93709"
                                 y3="1.827461"
                                 z3="0.050376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.022621"
                                 y3="-0.986024"
                                 z3="-0.02443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.108208"
                                 y3="1.541438"
                                 z3="0.036278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O/c1-2-5-13(6-3-1)8-10-17-16-12-14-7-4-9-15-11-14/h1-7,9,11-12H,8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,16,7,8,14,4,17,6,15,13,5,12,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s5;s7;s8;s9s10;;s2s12;s12;s3s12;s14;s3s16;s4;s4;s6;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7935431 0.1202419 0.1175978</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= 8515 NPrTT= 43764 LenC2= 6871 LenP2D= 22314.</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= 198 RedAO= T EigKep= 1.15D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31.</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">-725.394903037396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.450546954366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055643916970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.518469258566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067922304200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.294250034906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.224219223660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.566334161570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272084126664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.585462884002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019128722432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586138509911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000675625909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586194503861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055993951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586208012474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013508613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586276919406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068906932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586275156969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001762437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277402338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002245368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277370982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277429005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277431618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277431807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277431819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.586277431829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-725.586277432</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.219719025816e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.676505348192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234901633331e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523584 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=198024072.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 6.75D+02 1.96D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 2.86D+02 3.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 8.89D-01 9.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 5.15D-04 2.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.07D-07 5.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 7.54D-12 2.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.43D-15 4.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 96 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 179.79 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">291.581 14.495 132.480 1.253 -0.692 115.302</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">493.339 35.938 266.355 3.099 -1.909 220.491</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">PT1471S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T18:55:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80907 -14.05735 -14.00483 -9.95027 -9.94738 -9.94242 -9.94098 -9.93912 -9.93379 -9.92557 -9.92074 -9.90953 -9.90949 -9.90855 -9.90845 -9.90809 -9.90807 -0.98863 -0.87011 -0.81438 -0.78122 -0.74414 -0.71725 -0.70019 -0.67672 -0.65184 -0.60147 -0.58029 -0.56423 -0.54910 -0.52820 -0.52367 -0.47804 -0.47263 -0.45819 -0.43564 -0.42937 -0.42573 -0.40737 -0.40034 -0.39839 -0.37828 -0.37590 -0.37059 -0.36462 -0.36136 -0.34495 -0.33760 -0.33232 -0.31776 -0.31544 -0.30242 -0.29834 -0.27236 -0.25610 -0.23936 -0.22893 -0.22271 -0.20660 -0.20415</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09342 -0.06632 -0.04098 -0.04095 -0.01290 0.02140 0.07447 0.08538 0.08997 0.09394 0.10062 0.10439 0.11229 0.12381 0.12825 0.13079 0.13464 0.14142 0.14181 0.15536 0.15930 0.16471 0.18387 0.18744 0.18846 0.19920 0.20536 0.22152 0.22698 0.22851 0.23729 0.24687 0.26008 0.26035 0.27269 0.27779 0.27815 0.28327 0.29776 0.30038 0.30769 0.31610 0.32090 0.32367 0.33063 0.33878 0.34751 0.35077 0.35835 0.36675 0.36790 0.37851 0.38781 0.39317 0.39485 0.39931 0.40468 0.40508 0.40888 0.41420 0.42133 0.43091 0.43430 0.44224 0.45293 0.47705 0.48297 0.48417 0.49716 0.51011 0.52084 0.54902 0.58298 0.59147 0.59456 0.60725 0.61498 0.62516 0.62732 0.64495 0.65078 0.65320 0.67078 0.68620 0.70444 0.74003 0.74968 0.80084 0.82017 0.85140 0.87504 0.88471 0.90473 0.91134 0.91561 0.91892 0.93606 0.94852 0.96972 0.99260 1.02718 1.02831 1.03530 1.07689 1.07804 1.10360 1.11899 1.14407 1.15109 1.16710 1.17527 1.20330 1.21789 1.26771 1.31228 1.32759 1.34534 1.44538 1.47110 1.48515 1.73700 22.29307 22.31230 22.47118 22.50636 22.55010 22.55553 22.56136 22.60151 22.63071 22.63750 22.65847 22.67058 22.71240 22.77279 31.46348 31.51743 41.49735</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.257185 0.014621 -0.004339 -0.580157 0.472494 -0.264364 -0.401094 -0.401094 -0.224261 -0.224269 -0.240483 0.399505 -0.341784 -0.293769 -0.429287 -0.179584 -0.327550 0.226494 0.226302 0.225534 0.224996 0.233897 0.233846 0.226177 0.226171 0.229315 0.239070 0.237766 0.275848 0.233413 0.243773</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.257185 0.014621 -0.004339 -0.127361 0.472494 0.186166 -0.167198 -0.167248 0.001916 0.001902 -0.011168 0.399505 -0.102714 -0.056003 -0.153439 0.053828 -0.083778</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">2.09403079e-01 -1.01995881e+00 -2.52800989e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91581288e+02 1.44946742e+01 1.32480494e+02 1.25265914e+00 -6.91593228e-01 1.15301693e+02</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">-15.3822 -3.8636 -0.0003 -0.0002 0.0007 2.0358 4.3234 22.3280 33.6410</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-12.2364 22.0114 33.6234 46.8754 80.9180 93.2609 146.4829 166.5328 170.6423 213.1289 280.4179 322.3600 337.0809 383.4869 397.6677 403.2105 476.9529 506.6531 536.6489 573.1931 610.1081 617.8013 652.8808 704.5353 716.3755 759.4356 802.5309 804.9036 811.2660 843.6747 854.5762 909.1527 919.5330 922.4869 937.4012 955.8843 976.8273 983.0371 986.0348 990.8513 995.0798 1002.5496 1017.5379 1026.9085 1029.2060 1065.4615 1093.0650 1117.3098 1171.3409 1173.3958 1187.2990 1198.6193 1213.9471 1224.9950 1262.9532 1290.8925 1307.1015 1326.6497 1332.0949 1335.9409 1368.6033 1383.3969 1412.0902 1440.3208 1454.1669 1475.5734 1485.1127 1490.1377 1534.6098 1573.0540 1584.6377 1594.3980 1615.3163 2995.5567 3007.5483 3051.8093 3052.0031 3078.8525 3116.2871 3116.3691 3128.1384 3132.9761 3137.2997 3145.2023 3148.6104 3163.6084 3168.3312</array>
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